From a477a57d6f5cb2facf23a609c4f18d627216dbce Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Thu, 19 Jun 2025 22:36:04 -0400 Subject: [PATCH 1/3] DALTON: set molecule/basis print level for moment of inertia tensor This is the geometry from Gaussian09/irc_point.log, run with and without symmetry. The original Gaussian calculation was run without symmetry. With symmetry, DALTON automatically detects the largest Abelian subgroup as Cs, same as Gaussian with symmetry. Gaussian with `symm=loose` detects C3v. --- DALTON/DALTON-2018/irc_point_nosym.dal | 23 + DALTON/DALTON-2018/irc_point_nosym.out | 1691 +++++++++++++++++++++++ DALTON/DALTON-2018/irc_point_sym.dal | 23 + DALTON/DALTON-2018/irc_point_sym.out | 1753 ++++++++++++++++++++++++ regressionfiles.yaml | 2 + 5 files changed, 3492 insertions(+) create mode 100644 DALTON/DALTON-2018/irc_point_nosym.dal create mode 100644 DALTON/DALTON-2018/irc_point_nosym.out create mode 100644 DALTON/DALTON-2018/irc_point_sym.dal create mode 100644 DALTON/DALTON-2018/irc_point_sym.out diff --git a/DALTON/DALTON-2018/irc_point_nosym.dal b/DALTON/DALTON-2018/irc_point_nosym.dal new file mode 100644 index 0000000..2b671a2 --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_nosym.dal @@ -0,0 +1,23 @@ +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 Nosymmetry +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT diff --git a/DALTON/DALTON-2018/irc_point_nosym.out b/DALTON/DALTON-2018/irc_point_nosym.out new file mode 100644 index 0000000..eeadb30 --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_nosym.out @@ -0,0 +1,1691 @@ + + + ************************************************************************ + *************** Dalton - An Electronic Structure Program *************** + ************************************************************************ + + This is output from DALTON release Dalton2018.2 (2019) + ( Web site: http://daltonprogram.org ) + + ---------------------------------------------------------------------------- + + NOTE: + + Dalton is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + the appropriate citations would be both of: + + K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, + L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, + P. Dahle, E. K. Dalskov, U. Ekstroem, + T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, + L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, + C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, + H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, + M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, + P. Joergensen, J. Kauczor, S. Kirpekar, + T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, + J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, + O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, + C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, + J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, + T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, + T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, + A. Sanchez de Meras, T. Saue, S. P. A. Sauer, + B. Schimmelpfennig, K. Sneskov, A. H. Steindal, + K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, + E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, + O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski + and H. Agren, + "The Dalton quantum chemistry program system", + WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) + + and + + Dalton, a molecular electronic structure program, + Release Dalton2018.2 (2019), see http://daltonprogram.org + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Kestutis Aidas, Vilnius University, Lithuania (QM/MM) + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) + Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) + Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, Technical Univ. of Denmark, Denmark (CC module, MCD in RESPONS) + Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) + Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) + Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) + Tobias Fahleson, KTH Stockholm, Sweden (Damped cubic response) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Oslo, Norway (CCSD(R12)) + Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) + Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) + Christof Haettig, Ruhr-University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) + Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Alf Christian Hennum, University of Oslo, Norway (Parity violation) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) + Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) + Maria Francesca Iozzi, University of Oslo, Norway (RPA) + Christoph Jacob TU Braunschweig Germany (Frozen density embedding model) + Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) + Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) + Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) + Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) + Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) + Rolf H. Myhre, NTNU, Norway (Subsystems and CC3) + Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) + Patrick Norman, KTH Stockholm, Sweden (Cubic response and complex frequency response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Anders Osted, Copenhagen University, Denmark (QM/MM) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) + Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Andre S. P. Gomes, CNRS/Universite de Lille, France (Frozen density embedding model) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) + Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) + Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + Lucas Visscher, Vrije Universiteit Amsterdam, Netherlands (Frozen density embedding model) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + + * Work memory size : 64000000 = 488.28 megabytes. + + * Directories for basis set searches: + 1) /home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018 + 2) /home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis + + +Compilation information +----------------------- + + Who compiled | eric + Host | osmium + System | Linux-5.5.10-arch1-1 + CMake generator | Unix Makefiles + Processor | x86_64 + 64-bit integers | OFF + MPI | OFF + Fortran compiler | /usr/bin/f95 + Fortran compiler version | GNU Fortran (Arch Linux 9.3.0-1) 9.3.0 + Fortran flags | -fopenmp -DVAR_GFORTRAN -ffloat-store -fcray-poin + | ter -std=legacy -m64 -O3 -ffast-math -funroll-loop + | s -ftree-vectorize + C compiler | /usr/bin/cc + C compiler version | unknown + C flags | -fopenmp -std=c99 -DRESTRICT=restrict -DFUNDERSCO + | RE=1 -DHAVE_NO_LSEEK64 -ffloat-store -Wall -m64 -O + | 3 -ffast-math -funroll-loops -ftree-vectorize -Wno + | -unused + C++ compiler | /usr/bin/c++ + C++ compiler version | c++ (Arch Linux 9.3.0-1) 9.3.0 + C++ flags | -fopenmp -g -Wall -fno-rtti -fno-exceptions -m64 + | -march=native -O3 -ffast-math -funroll-loops -ftre + | e-vectorize -Wno-unused + BLAS | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;/opt/intel/mkl/lib/intel64/libmkl_gnu + | _thread.so;/opt/intel/mkl/lib/intel64/libmkl_core. + | so;/usr/lib/libpthread.so;/usr/lib/libm.so;-fopenm + | p;-Wl,--end-group + LAPACK | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_lapack95_lp64.a;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;-fopenmp;-Wl,--end-group + Static linking | OFF + Configuration time | 2020-03-29 00:15:44.956303 + + + Content of the .dal input file + ---------------------------------- + +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 Nosymmetry +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + -------------------------------------------------------------------------------- + + + Changes of defaults for *MOLBAS + ------------------------------- + + Print level in molecule setup (READIN): 5 + + * Nuclear model: Point charge + + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + Basis set 1 is "STO-3G" from the basis set library. + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: --- + 2: --- + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Calculation of transformation matrices for spherical GTOs. + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 2 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 -0.28867513 0.00000000 0.50000000 + 2 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.28867513 0.00000000 -0.50000000 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.57735027 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 3 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 2 0.61237244 0.00000000 -0.15811388 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.63245553 + 7 -0.20412415 0.00000000 -0.15811388 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 9 0.00000000 0.00000000 0.63245553 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.25819889 0.00000000 + + Column 6 Column 7 + 1 0.00000000 0.20412415 + 3 0.50000000 0.00000000 + 4 0.00000000 -0.61237244 + 8 -0.50000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 4 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 2 0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 0.07319251 + 5 0.00000000 0.61237244 0.00000000 -0.23145502 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 7 -0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 12 0.00000000 -0.20412415 0.00000000 -0.23145502 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 14 0.00000000 0.00000000 0.00000000 0.30860670 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.09759001 + + Column 6 Column 7 Column 8 Column 9 + 1 0.00000000 -0.05455447 0.00000000 0.07216878 + 3 -0.23145502 0.00000000 0.20412415 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -0.43301270 + 6 0.00000000 0.32732684 0.00000000 0.00000000 + 8 -0.23145502 0.00000000 -0.61237244 0.00000000 + 10 0.30860670 0.00000000 0.00000000 0.00000000 + 11 0.00000000 0.05455447 0.00000000 0.07216878 + 13 0.00000000 -0.32732684 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 5 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.11410887 0.00000000 -0.05103104 0.00000000 0.01574852 + 5 0.00000000 0.28867513 0.00000000 -0.16666667 0.00000000 + 7 -0.22821773 0.00000000 -0.03402069 0.00000000 0.03149704 + 9 0.00000000 0.00000000 0.40824829 0.00000000 -0.18898224 + 12 0.00000000 -0.28867513 0.00000000 -0.16666667 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.33333333 0.00000000 + 16 0.02282177 0.00000000 0.01701035 0.00000000 0.01574852 + 18 0.00000000 0.00000000 -0.13608276 0.00000000 -0.18898224 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.12598816 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.01574852 0.00000000 -0.01701035 0.00000000 + 3 0.06099375 0.00000000 -0.08333333 0.00000000 0.07216878 + 4 0.00000000 0.03149704 0.00000000 0.03402069 0.00000000 + 6 0.00000000 -0.18898224 0.00000000 0.13608276 0.00000000 + 8 0.12198751 0.00000000 0.00000000 0.00000000 -0.43301270 + 10 -0.16265001 0.00000000 0.16666667 0.00000000 0.00000000 + 11 0.00000000 0.01574852 0.00000000 0.05103104 0.00000000 + 13 0.00000000 -0.18898224 0.00000000 -0.40824829 0.00000000 + 15 0.00000000 0.12598816 0.00000000 0.00000000 0.00000000 + 17 0.06099375 0.00000000 0.08333333 0.00000000 0.07216878 + 19 -0.16265001 0.00000000 -0.16666667 0.00000000 0.00000000 + 21 0.03253000 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 11 + 1 0.02282177 + 4 -0.22821773 + 11 0.11410887 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 6 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.03952847 0.00000000 -0.01946247 0.00000000 0.00888336 + 5 0.00000000 0.11410887 0.00000000 -0.07995027 0.00000000 + 7 -0.13176157 0.00000000 0.00000000 0.00000000 0.01776673 + 9 0.00000000 0.00000000 0.19462474 0.00000000 -0.14213381 + 12 0.00000000 -0.22821773 0.00000000 -0.05330018 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.21320072 0.00000000 + 16 0.03952847 0.00000000 0.01946247 0.00000000 0.00888336 + 18 0.00000000 0.00000000 -0.19462474 0.00000000 -0.14213381 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.14213381 + 23 0.00000000 0.02282177 0.00000000 0.02665009 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.07106691 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.00306505 0.00000000 0.00444168 0.00000000 + 3 0.00000000 0.00000000 0.02809166 0.00000000 -0.02665009 + 4 0.00000000 -0.00919515 0.00000000 0.00444168 0.00000000 + 5 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.05517093 0.00000000 -0.07106691 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 0.05330018 + 10 0.00000000 0.00000000 -0.11236664 0.00000000 0.07106691 + 11 0.00000000 -0.00919515 0.00000000 -0.00444168 0.00000000 + 12 0.05618332 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.11034185 0.00000000 0.00000000 0.00000000 + 14 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 -0.07356124 0.00000000 0.07106691 0.00000000 + 17 0.00000000 0.00000000 0.02809166 0.00000000 0.07995027 + 19 0.00000000 0.00000000 -0.11236664 0.00000000 -0.21320072 + 21 0.00000000 0.00000000 0.04494666 0.00000000 0.00000000 + 22 0.00000000 -0.00306505 0.00000000 -0.00444168 0.00000000 + 23 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.05517093 0.00000000 0.07106691 0.00000000 + 25 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 -0.07356124 0.00000000 -0.07106691 0.00000000 + 27 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00980816 0.00000000 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 + 1 -0.00486562 0.00000000 0.00658808 + 3 0.00000000 0.02282177 0.00000000 + 4 0.02432809 0.00000000 -0.09882118 + 6 0.04865618 0.00000000 0.00000000 + 8 0.00000000 -0.22821773 0.00000000 + 11 0.02432809 0.00000000 0.09882118 + 13 -0.29193710 0.00000000 0.00000000 + 17 0.00000000 0.11410887 0.00000000 + 22 -0.00486562 0.00000000 -0.00658808 + 24 0.04865618 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 7 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.01232517 0.00000000 -0.00646014 0.00000000 0.00350605 + 5 0.00000000 0.03952847 0.00000000 -0.03100868 0.00000000 + 7 -0.06162583 0.00000000 0.00646014 0.00000000 0.00584342 + 9 0.00000000 0.00000000 0.07752171 0.00000000 -0.07012102 + 12 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 16 0.03697550 0.00000000 0.01162826 0.00000000 0.00116868 + 18 0.00000000 0.00000000 -0.15504342 0.00000000 -0.04674735 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.09349470 + 23 0.00000000 0.03952847 0.00000000 0.03100868 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.10336228 0.00000000 + 29 -0.00176074 0.00000000 -0.00129203 0.00000000 -0.00116868 + 31 0.00000000 0.00000000 0.01550434 0.00000000 0.02337367 + 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03116490 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 2 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -0.00595065 0.00000000 0.00826384 + 4 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 5 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.00826384 + 9 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.03570388 0.00000000 -0.04407382 + 11 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 12 0.03305537 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.05397919 0.00000000 + 14 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 16 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 -0.01785194 0.00000000 -0.00826384 + 18 0.00000000 0.05397919 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 0.07140776 0.00000000 0.00000000 + 20 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 -0.02856310 0.00000000 0.02644429 + 22 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 23 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 25 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 27 0.05288859 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 0.00000000 0.01439445 0.00000000 + 29 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -0.00595065 0.00000000 -0.00826384 + 31 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.03570388 0.00000000 0.04407382 + 33 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 34 0.00000000 0.00000000 -0.02856310 0.00000000 -0.02644429 + 35 0.00000000 0.01439445 0.00000000 0.00000000 0.00000000 + 36 0.00000000 0.00000000 0.00272030 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 1 0.00116868 0.00000000 -0.00129203 0.00000000 0.00176074 + 3 0.00000000 -0.00775217 0.00000000 0.00658808 0.00000000 + 4 -0.00116868 0.00000000 0.01162826 0.00000000 -0.03697550 + 6 -0.02337367 0.00000000 0.01550434 0.00000000 0.00000000 + 8 0.00000000 0.03876085 0.00000000 -0.09882118 0.00000000 + 10 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + 11 -0.00584342 0.00000000 0.00646014 0.00000000 0.06162583 + 13 0.04674735 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.03116490 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.03876085 0.00000000 0.09882118 0.00000000 + 19 0.00000000 -0.15504342 0.00000000 0.00000000 0.00000000 + 22 -0.00350605 0.00000000 -0.00646014 0.00000000 -0.01232517 + 24 0.07012102 0.00000000 0.07752171 0.00000000 0.00000000 + 26 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 -0.00775217 0.00000000 -0.00658808 0.00000000 + 32 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + + Cartesian transformation matrices + --------------------------------- + + to spherical harmonics + + + Coefficients for angular quantum number 0 + to GTOs with labels: + 1s + + Column 1 + 1 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 1 + to GTOs with labels: + 2px 2py 2pz + + Column 1 Column 2 Column 3 + 1 1.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 2 + to GTOs with labels: + 3d2- 3d1- 3d0 3d1+ 3d2+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 -0.28867513 0.00000000 0.00000000 -0.28867513 0.00000000 + 4 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 + + Column 6 + 3 0.57735027 + ==== End of matrix output ==== + + Coefficients for angular quantum number 3 + to GTOs with labels: + 4f3- 4f2- 4f1- 4f0 4f1+ 4f2+ 4f3+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.61237244 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.00000000 + 5 -0.15811388 0.00000000 0.00000000 -0.15811388 0.00000000 + 6 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 + 7 0.20412415 0.00000000 0.00000000 -0.61237244 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.63245553 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.25819889 + 5 0.63245553 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 4 + to GTOs with labels: + 5g4- 5g3- 5g2- 5g1- 5g0 5g1+ 5g2+ 5g3+ 5g4+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.28867513 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.61237244 + 3 0.00000000 -0.10910895 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.23145502 + 5 0.03659625 0.00000000 0.00000000 0.07319251 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.00000000 + 7 -0.05455447 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.20412415 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 -0.43301270 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.10910895 0.00000000 0.65465367 0.00000000 + 5 -0.29277002 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.30860670 + 7 0.32732684 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.61237244 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.23145502 0.00000000 0.30860670 0.00000000 + 5 0.03659625 0.00000000 -0.29277002 0.00000000 0.09759001 + 7 0.05455447 0.00000000 -0.32732684 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 5 + to GTOs with labels: + 6h5- 6h4- 6h3- 6h2- 6h1- 6h0 6h1+ 6h2+ 6h3+ 6h4+ 6h5+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.28867513 + 3 0.00000000 -0.05103104 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.16666667 + 5 0.00000000 0.01574852 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.06099375 0.00000000 0.00000000 + 7 0.01574852 0.00000000 0.00000000 0.03149704 0.00000000 + 8 0.00000000 0.00000000 -0.08333333 0.00000000 0.00000000 + 9 -0.01701035 0.00000000 0.00000000 0.03402069 0.00000000 + 10 0.00000000 0.00000000 0.07216878 0.00000000 0.00000000 + 11 0.02282177 0.00000000 0.00000000 -0.22821773 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.03402069 0.00000000 0.40824829 0.00000000 + 5 0.00000000 0.03149704 0.00000000 -0.18898224 0.00000000 + 6 0.00000000 0.00000000 0.12198751 0.00000000 -0.16265001 + 7 -0.18898224 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.16666667 + 9 0.13608276 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 -0.43301270 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.16666667 0.00000000 0.33333333 0.00000000 + 7 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 9 0.05103104 0.00000000 -0.40824829 0.00000000 0.00000000 + 11 0.11410887 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.02282177 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01701035 0.00000000 -0.13608276 0.00000000 0.00000000 + 5 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 6 0.00000000 0.06099375 0.00000000 -0.16265001 0.00000000 + 8 0.00000000 0.08333333 0.00000000 -0.16666667 0.00000000 + 10 0.00000000 0.07216878 0.00000000 0.00000000 0.00000000 + + Column 21 + 6 0.03253000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 6 + to GTOs with labels: + 7i6- 7i5- 7i4- 7i3- 7i2- 7i1- 7i0 7i1+ 7i2+ 7i3+ 7i4+ 7i5+ 7i6+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.03952847 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.11410887 + 3 0.00000000 -0.01946247 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07995027 + 5 0.00000000 0.00888336 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.02809166 + 7 -0.00306505 0.00000000 0.00000000 -0.00919515 0.00000000 + 8 0.00000000 0.00000000 0.02809166 0.00000000 0.00000000 + 9 0.00444168 0.00000000 0.00000000 0.00444168 0.00000000 + 10 0.00000000 0.00000000 -0.02665009 0.00000000 0.00000000 + 11 -0.00486562 0.00000000 0.00000000 0.02432809 0.00000000 + 12 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 13 0.00658808 0.00000000 0.00000000 -0.09882118 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 0.19462474 0.00000000 + 5 0.00000000 0.01776673 0.00000000 -0.14213381 0.00000000 + 7 0.05517093 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 -0.11236664 + 9 -0.07106691 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.05330018 0.00000000 0.07106691 + 11 0.04865618 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 -0.22821773 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.05330018 0.00000000 0.21320072 0.00000000 + 6 0.00000000 0.05618332 0.00000000 -0.11236664 0.00000000 + 7 -0.00919515 0.00000000 0.11034185 0.00000000 -0.07356124 + 9 -0.00444168 0.00000000 0.00000000 0.00000000 0.07106691 + 11 0.02432809 0.00000000 -0.29193710 0.00000000 0.00000000 + 13 0.09882118 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03952847 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01946247 0.00000000 -0.19462474 0.00000000 0.00000000 + 5 0.00888336 0.00000000 -0.14213381 0.00000000 0.14213381 + 8 0.00000000 0.02809166 0.00000000 -0.11236664 0.00000000 + 10 0.00000000 0.07995027 0.00000000 -0.21320072 0.00000000 + 12 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.02665009 0.00000000 -0.07106691 + 6 0.00000000 0.00000000 0.02809166 0.00000000 -0.11236664 + 7 0.00000000 -0.00306505 0.00000000 0.05517093 0.00000000 + 8 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00444168 0.00000000 0.07106691 0.00000000 + 11 0.00000000 -0.00486562 0.00000000 0.04865618 0.00000000 + 13 0.00000000 -0.00658808 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 + 6 0.00000000 0.04494666 0.00000000 + 7 -0.07356124 0.00000000 0.00980816 + 9 -0.07106691 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 7 + to GTOs with labels: + 8k7- 8k6- 8k5- 8k4- 8k3- 8k2- 8k1- 8k0 8k1+ 8k2+ 8k3+ 8k4+ 8k5+ 8k6+ 8k7+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.01232517 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.03952847 + 3 0.00000000 -0.00646014 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03100868 + 5 0.00000000 0.00350605 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01652768 + 7 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.00595065 0.00000000 0.00000000 + 9 -0.00112457 0.00000000 0.00000000 -0.00337370 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 0.00000000 + 11 0.00116868 0.00000000 0.00000000 -0.00116868 0.00000000 + 12 0.00000000 0.00000000 -0.00775217 0.00000000 0.00000000 + 13 -0.00129203 0.00000000 0.00000000 0.01162826 0.00000000 + 14 0.00000000 0.00000000 0.00658808 0.00000000 0.00000000 + 15 0.00176074 0.00000000 0.00000000 -0.03697550 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.06162583 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00646014 0.00000000 0.07752171 0.00000000 + 5 0.00000000 0.00584342 0.00000000 -0.07012102 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.02698959 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.03570388 + 9 0.02698959 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 -0.04407382 + 11 -0.02337367 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.03876085 0.00000000 0.02584057 + 13 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 -0.09882118 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 6 0.00000000 0.03305537 0.00000000 -0.08814765 0.00000000 + 9 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 11 -0.00584342 0.00000000 0.04674735 0.00000000 0.03116490 + 13 0.00646014 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.06162583 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03697550 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01162826 0.00000000 -0.15504342 0.00000000 0.00000000 + 5 0.00116868 0.00000000 -0.04674735 0.00000000 0.09349470 + 7 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 8 0.00000000 -0.01785194 0.00000000 0.07140776 0.00000000 + 10 0.00000000 -0.00826384 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.03876085 0.00000000 -0.15504342 0.00000000 + 14 0.00000000 0.09882118 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.03952847 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.03100868 0.00000000 -0.10336228 + 6 0.00000000 0.00000000 0.01652768 0.00000000 -0.08814765 + 8 -0.02856310 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00112457 0.00000000 0.02698959 0.00000000 + 10 0.02644429 0.00000000 0.00000000 0.00000000 0.00000000 + 11 0.00000000 -0.00350605 0.00000000 0.07012102 0.00000000 + 13 0.00000000 -0.00646014 0.00000000 0.07752171 0.00000000 + 15 0.00000000 -0.01232517 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 Column 29 Column 30 + 1 0.00000000 0.00000000 0.00000000 -0.00176074 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.00129203 0.00000000 + 5 0.00000000 0.00000000 0.00000000 -0.00116868 0.00000000 + 6 0.00000000 0.05288859 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00595065 + 9 -0.05397919 0.00000000 0.01439445 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.00826384 + 11 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00775217 + 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00658808 + + Column 31 Column 32 Column 33 Column 34 Column 35 + 3 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.02337367 0.00000000 -0.03116490 0.00000000 0.00000000 + 7 0.02698959 0.00000000 -0.05397919 0.00000000 0.01439445 + 8 0.00000000 0.03570388 0.00000000 -0.02856310 0.00000000 + 10 0.00000000 0.04407382 0.00000000 -0.02644429 0.00000000 + 12 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + + Column 36 + 8 0.00272030 + ==== End of matrix output ==== + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 1 + Symmetry independent centers: + C 0.027792000000000 0.024268000000000 -0.042053000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + + Atomic type no. 2 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 3 + Symmetry independent centers: + H 0.464553000000000 -0.923210000000000 -0.237637000000000 + H 0.464653000000000 0.667602000000000 0.680443000000000 + H -0.915877000000000 0.267248000000000 -0.462975000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 1 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + + Atomic type no. 3 + -------------------- + Nuclear charge: 17.00000 + Number of symmetry independent centers: 2 + Symmetry independent centers: + Cl 1.178751000000000 1.029248000000000 -1.783568000000000 + Cl -1.188671000000000 -1.037911000000000 1.798579000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 9 3 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 2 Blocks: 1 1 1 + + + SYMGRP: Point group information + ------------------------------- + +@ Point group: C1 + C 0.05252 0.04586 -0.07947 6.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H 0.87788 -1.74461 -0.44907 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H 0.87807 1.26158 1.28585 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H -1.73076 0.50503 -0.87490 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl 2.22752 1.94500 -3.37046 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl -2.24626 -1.96137 3.39882 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + + + Isotopic Masses + --------------- + + C 12.000000 + H 1.007825 + H 1.007825 + H 1.007825 + Cl 34.968853 + Cl 34.968853 + + Total mass: 84.961181 amu + Natural abundance: 56.754 % + + Center-of-mass coordinates (a.u.): 0.000001 0.000000 -0.000001 + + + Atoms and basis sets + -------------------- + + Number of atom types : 3 + Total number of atoms: 6 + + Basis set used is "STO-3G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 1 6.0000 15 5 [6s3p|2s1p] + H 3 1.0000 3 1 [3s|1s] + Cl 2 17.0000 27 9 [9s6p|3s2p] + ---------------------------------------------------------------------- + total: 6 43.0000 78 26 + ---------------------------------------------------------------------- + Spherical harmonic basis used. + + Threshold for neglecting AO integrals: 1.00D-12 + + + Cartesian Coordinates (a.u.) + ---------------------------- + + Total number of coordinates: 18 + C : 1 x 0.0525192685 2 y 0.0458598736 3 z -0.0794686527 + H : 4 x 0.8778779405 5 y -1.7446140559 6 z -0.4490688472 + H : 7 x 0.8780669132 8 y 1.2615849405 9 z 1.2858509137 + H : 10 x -1.7307566942 11 y 0.5050255275 12 z -0.8748959527 + Cl : 13 x 2.2275165596 14 y 1.9449968347 15 z -3.3704550453 + Cl : 16 x -2.2462626427 17 y -1.9613675321 18 z 3.3988217242 + + + Interatomic separations (in Angstrom): + -------------------------------------- + + C H H H Cl Cl + ------ ------ ------ ------ ------ ------ + C : 0.000000 + H : 1.061474 0.000000 + H : 1.061474 1.836724 0.000000 + H : 1.061473 1.836724 1.836723 0.000000 + Cl : 2.316801 2.590767 2.590767 2.590768 0.000000 + Cl : 2.448659 2.625354 2.625354 2.625354 4.765460 0.000000 + + + Max interatomic separation is 4.7655 Angstrom ( 9.0054 Bohr) + between atoms 6 and 5, "Cl " and "Cl ". + + Min HX interatomic separation is 1.0615 Angstrom ( 2.0059 Bohr) + + Min YX interatomic separation is 2.3168 Angstrom ( 4.3781 Bohr) + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: H C 1.061474 + bond distance: H C 1.061474 + bond distance: H C 1.061473 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: H C H 119.806 + bond angle: H C H 119.806 + bond angle: H C H 119.806 + + + + + Moments of inertia (u*A**2) : + 301.223026 -85.209255 147.657765 + -85.209255 324.407198 128.930152 + 147.657765 128.930152 175.388249 + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 3.399951 -0.496788 -0.433780 0.751690 + IB 398.809260 -0.510896 0.846323 0.150742 + IC 398.809262 0.701561 0.309148 0.642059 + + + Rotational constants + -------------------- + + A B C + + 148643.0197 1267.2198 1267.2198 MHz + 4.958197 0.042270 0.042270 cm-1 + + +@ Nuclear repulsion energy : 107.967250983066 Hartree + + + Orbital exponents and contraction coefficients + ---------------------------------------------- + + + C 1s 1 71.616837 0.1543 0.0000 + seg. cont. 2 13.045096 0.5353 0.0000 + 3 3.530512 0.4446 0.0000 + 4 2.941249 0.0000 -0.1000 + 5 0.683483 0.0000 0.3995 + 6 0.222290 0.0000 0.7001 + + C 2px 7 2.941249 0.1559 + seg. cont. 8 0.683483 0.6077 + 9 0.222290 0.3920 + + C 2py 10 2.941249 0.1559 + seg. cont. 11 0.683483 0.6077 + 12 0.222290 0.3920 + + C 2pz 13 2.941249 0.1559 + seg. cont. 14 0.683483 0.6077 + 15 0.222290 0.3920 + + H 1s 16 3.425251 0.1543 + seg. cont. 17 0.623914 0.5353 + 18 0.168855 0.4446 + + H 1s 19 3.425251 0.1543 + seg. cont. 20 0.623914 0.5353 + 21 0.168855 0.4446 + + H 1s 22 3.425251 0.1543 + seg. cont. 23 0.623914 0.5353 + 24 0.168855 0.4446 + + Cl 1s 25 601.345500 0.1543 0.0000 0.0000 + seg. cont. 26 109.535800 0.5353 0.0000 0.0000 + 27 29.644810 0.4446 0.0000 0.0000 + 28 38.960430 0.0000 -0.1000 0.0000 + 29 9.053550 0.0000 0.3995 0.0000 + 30 2.944501 0.0000 0.7001 0.0000 + 31 2.129386 0.0000 0.0000 -0.2196 + 32 0.594093 0.0000 0.0000 0.2256 + 33 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 34 38.960430 0.1559 0.0000 + seg. cont. 35 9.053550 0.6077 0.0000 + 36 2.944501 0.3920 0.0000 + 37 2.129386 0.0000 0.0106 + 38 0.594093 0.0000 0.5952 + 39 0.232524 0.0000 0.4620 + + Cl 2py 40 38.960430 0.1559 0.0000 + seg. cont. 41 9.053550 0.6077 0.0000 + 42 2.944501 0.3920 0.0000 + 43 2.129386 0.0000 0.0106 + 44 0.594093 0.0000 0.5952 + 45 0.232524 0.0000 0.4620 + + Cl 2pz 46 38.960430 0.1559 0.0000 + seg. cont. 47 9.053550 0.6077 0.0000 + 48 2.944501 0.3920 0.0000 + 49 2.129386 0.0000 0.0106 + 50 0.594093 0.0000 0.5952 + 51 0.232524 0.0000 0.4620 + + Cl 1s 52 601.345500 0.1543 0.0000 0.0000 + seg. cont. 53 109.535800 0.5353 0.0000 0.0000 + 54 29.644810 0.4446 0.0000 0.0000 + 55 38.960430 0.0000 -0.1000 0.0000 + 56 9.053550 0.0000 0.3995 0.0000 + 57 2.944501 0.0000 0.7001 0.0000 + 58 2.129386 0.0000 0.0000 -0.2196 + 59 0.594093 0.0000 0.0000 0.2256 + 60 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 61 38.960430 0.1559 0.0000 + seg. cont. 62 9.053550 0.6077 0.0000 + 63 2.944501 0.3920 0.0000 + 64 2.129386 0.0000 0.0106 + 65 0.594093 0.0000 0.5952 + 66 0.232524 0.0000 0.4620 + + Cl 2py 67 38.960430 0.1559 0.0000 + seg. cont. 68 9.053550 0.6077 0.0000 + 69 2.944501 0.3920 0.0000 + 70 2.129386 0.0000 0.0106 + 71 0.594093 0.0000 0.5952 + 72 0.232524 0.0000 0.4620 + + Cl 2pz 73 38.960430 0.1559 0.0000 + seg. cont. 74 9.053550 0.6077 0.0000 + 75 2.944501 0.3920 0.0000 + 76 2.129386 0.0000 0.0106 + 77 0.594093 0.0000 0.5952 + 78 0.232524 0.0000 0.4620 + + + Contracted Orbitals + ------------------- + + 1 C 1s 1 2 3 + 2 C 1s 4 5 6 + 3 C 2px 7 8 9 + 4 C 2py 10 11 12 + 5 C 2pz 13 14 15 + 6 H 1s 16 17 18 + 7 H 1s 19 20 21 + 8 H 1s 22 23 24 + 9 Cl 1s 25 26 27 + 10 Cl 1s 28 29 30 + 11 Cl 1s 31 32 33 + 12 Cl 2px 34 35 36 + 13 Cl 2py 40 41 42 + 14 Cl 2pz 46 47 48 + 15 Cl 2px 37 38 39 + 16 Cl 2py 43 44 45 + 17 Cl 2pz 49 50 51 + 18 Cl 1s 52 53 54 + 19 Cl 1s 55 56 57 + 20 Cl 1s 58 59 60 + 21 Cl 2px 61 62 63 + 22 Cl 2py 67 68 69 + 23 Cl 2pz 73 74 75 + 24 Cl 2px 64 65 66 + 25 Cl 2py 70 71 72 + 26 Cl 2pz 76 77 78 + + + + + Orbital exponents and normalized contraction coefficients + --------------------------------------------------------- + + + C 1s 1 71.616837 2.7078 0.0000 + seg. cont. 2 13.045096 2.6189 0.0000 + 3 3.530512 0.8162 0.0000 + 4 2.941249 0.0000 -0.1600 + 5 0.683483 0.0000 0.2140 + 6 0.222290 0.0000 0.1615 + + C 2px 7 2.941249 0.8560 + seg. cont. 8 0.683483 0.5383 + 9 0.222290 0.0853 + + C 2py 10 2.941249 0.8560 + seg. cont. 11 0.683483 0.5383 + 12 0.222290 0.0853 + + C 2pz 13 2.941249 0.8560 + seg. cont. 14 0.683483 0.5383 + 15 0.222290 0.0853 + + H 1s 16 3.425251 0.2769 + seg. cont. 17 0.623914 0.2678 + 18 0.168855 0.0835 + + H 1s 19 3.425251 0.2769 + seg. cont. 20 0.623914 0.2678 + 21 0.168855 0.0835 + + H 1s 22 3.425251 0.2769 + seg. cont. 23 0.623914 0.2678 + 24 0.168855 0.0835 + + Cl 1s 25 601.345500 13.3567 0.0000 0.0000 + seg. cont. 26 109.535800 12.9180 0.0000 0.0000 + 27 29.644810 4.0260 0.0000 0.0000 + 28 38.960430 0.0000 -1.1111 0.0000 + 29 9.053550 0.0000 1.4861 0.0000 + 30 2.944501 0.0000 1.1216 0.0000 + 31 2.129386 0.0000 0.0000 -0.2759 + 32 0.594093 0.0000 0.0000 0.1088 + 33 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 34 38.960430 21.6327 0.0000 + seg. cont. 35 9.053550 13.6032 0.0000 + 36 2.944501 2.1550 0.0000 + 37 2.129386 0.0000 0.0388 + 38 0.594093 0.0000 0.4425 + 39 0.232524 0.0000 0.1063 + + Cl 2py 40 38.960430 21.6327 0.0000 + seg. cont. 41 9.053550 13.6032 0.0000 + 42 2.944501 2.1550 0.0000 + 43 2.129386 0.0000 0.0388 + 44 0.594093 0.0000 0.4425 + 45 0.232524 0.0000 0.1063 + + Cl 2pz 46 38.960430 21.6327 0.0000 + seg. cont. 47 9.053550 13.6032 0.0000 + 48 2.944501 2.1550 0.0000 + 49 2.129386 0.0000 0.0388 + 50 0.594093 0.0000 0.4425 + 51 0.232524 0.0000 0.1063 + + Cl 1s 52 601.345500 13.3567 0.0000 0.0000 + seg. cont. 53 109.535800 12.9180 0.0000 0.0000 + 54 29.644810 4.0260 0.0000 0.0000 + 55 38.960430 0.0000 -1.1111 0.0000 + 56 9.053550 0.0000 1.4861 0.0000 + 57 2.944501 0.0000 1.1216 0.0000 + 58 2.129386 0.0000 0.0000 -0.2759 + 59 0.594093 0.0000 0.0000 0.1088 + 60 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 61 38.960430 21.6327 0.0000 + seg. cont. 62 9.053550 13.6032 0.0000 + 63 2.944501 2.1550 0.0000 + 64 2.129386 0.0000 0.0388 + 65 0.594093 0.0000 0.4425 + 66 0.232524 0.0000 0.1063 + + Cl 2py 67 38.960430 21.6327 0.0000 + seg. cont. 68 9.053550 13.6032 0.0000 + 69 2.944501 2.1550 0.0000 + 70 2.129386 0.0000 0.0388 + 71 0.594093 0.0000 0.4425 + 72 0.232524 0.0000 0.1063 + + Cl 2pz 73 38.960430 21.6327 0.0000 + seg. cont. 74 9.053550 13.6032 0.0000 + 75 2.944501 2.1550 0.0000 + 76 2.129386 0.0000 0.0388 + 77 0.594093 0.0000 0.4425 + 78 0.232524 0.0000 0.1063 + + + Copy of .mol input + ------------------ + + +-------------------------------------------------------------------------------- +BASIS +STO-3G +--- +--- +ATOMTYPES=3 ANGSTROM CHARGE=0 NOSYMMETRY +Charge=6.0 Atoms=1 + C 0.0277920000 0.0242680000 -0.0420530000 +Charge=1.0 Atoms=3 + H 0.4645530000 -0.9232100000 -0.2376370000 + H 0.4646530000 0.6676020000 0.6804430000 + H -0.9158770000 0.2672480000 -0.4629750000 +Charge=17.0 Atoms=2 +Cl 1.1787510000 1.0292480000 -1.7835680000 +Cl -1.1886710000 -1.0379110000 1.7985790000 +-------------------------------------------------------------------------------- + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + *************************************************************************************** + ****************** Output from **INTEGRALS input processing (HERMIT) ****************** + *************************************************************************************** + + + - Using defaults, no **INTEGRALS input found + + Default print level: 1 + + Calculation of one- and two-electron Hamiltonian integrals. + + Center of mass (bohr): 0.000001029318 0.000000264893 -0.000001009131 + Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 + Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 + Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + + Nuclear contribution to dipole moments + -------------------------------------- + + au Debye C m (/(10**-30) + + x 0.02162036 0.05495346 0.18330502 + y 0.01885380 0.04792157 0.15984915 + z -0.03269226 -0.08309544 -0.27717654 + + + + Threshold for neglecting two-electron integrals: 1.00D-12 + HERMIT - Number of two-electron integrals written: 45308 ( 73.3% ) + HERMIT - Megabytes written: 0.522 + + Total CPU time used in HERMIT: 0.05 seconds + Total wall time used in HERMIT: 0.05 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: T + Using EHT model: F + Number of Huckel orbitals each symmetry: 36 + + EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, + which normally is better than Extended Huckel Theory. + Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) + + Huckel EWMO eigenvalues for symmetry : 1 + -104.883918 -104.883913 -11.349073 -10.608151 -10.607758 + -8.072323 -8.072228 -8.072207 -8.072207 -8.072204 + -8.072204 -1.438570 -1.119937 -1.001890 -0.715847 + -0.715846 -0.577834 -0.505054 -0.505054 -0.475867 + -0.475867 -0.451286 -0.280946 -0.132915 -0.107763 + -0.107763 -0.055548 -0.055548 -0.055496 -0.055496 + -0.055417 -0.055417 -0.054535 -0.054535 -0.053708 + -0.052433 + +HUCDRV: reduced number of huckel orbitals in sym 1 from 36 to 26 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + + Title lines from ".mol" input file: + --- + --- + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + +@ Restricted, one open shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option + + Wave function specification + ============================ +@ Wave function type --- HF --- +@ Number of closed shell electrons 42 +@ Number of electrons in active shells 1 +@ Total charge of the molecule 0 + +@ Spin multiplicity and 2 M_S 2 1 +@ Total number of symmetries 1 (point group: C1 ) +@ Reference state symmetry 1 (irrep name : A ) + + Orbital specifications + ====================== +@ Abelian symmetry species All | 1 +@ | A + --- | --- +@ Occupied SCF orbitals 21 | 21 +@ Open shell SCF orbitals 1 | 1 +@ Secondary orbitals 4 | 4 +@ Total number of orbitals 26 | 26 +@ Number of basis functions 26 | 26 + + Optimization information + ======================== +@ Number of configurations 1 +@ Number of orbital rotations 109 + ------------------------------------------ +@ Total number of variables 110 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + + *********************************************** + ***** DIIS acceleration of SCF iterations ***** + *********************************************** + + C1-DIIS algorithm; max error vectors = 8 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- +@ 1 -948.043260602 1.06244D+00 -9.48D+02 1 + Virial theorem: -V/T = 2.017301 +@ MULPOP C 0.73; H -0.08; H -0.08; H -0.08; Cl -0.24; Cl -0.26; + 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 + and singly occupied orbital energies shifted by -1.00D-01 + ----------------------------------------------------------------------------- +@ 2 -948.140196920 1.81227D-01 -9.69D-02 2 + Virial theorem: -V/T = 2.017152 +@ MULPOP C -0.19; H 0.15; H 0.15; H 0.15; Cl -0.17; Cl -0.10; + 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 + and singly occupied orbital energies shifted by -2.50D-02 + ----------------------------------------------------------------------------- +@ 3 -948.150181349 8.23633D-02 -9.98D-03 3 + Virial theorem: -V/T = 2.017109 +@ MULPOP C -0.06; H 0.14; H 0.14; H 0.14; Cl -0.25; Cl -0.11; + 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 4 -948.158225852 5.83722D-02 -8.04D-03 4 + Virial theorem: -V/T = 2.017054 +@ MULPOP C -0.08; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.06; + 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 5 -948.162283183 2.44114D-02 -4.06D-03 5 + Virial theorem: -V/T = 2.017031 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.34; Cl -0.02; + 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 6 -948.161704677 2.37685D-02 5.79D-04 6 + Virial theorem: -V/T = 2.017053 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.05; + 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 7 -948.162370399 6.22549D-03 -6.66D-04 7 + Virial theorem: -V/T = 2.017049 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.03; + ----------------------------------------------------------------------------- +@ 8 -948.162414636 1.16199D-03 -4.42D-05 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 9 -948.162416251 1.26474D-04 -1.61D-06 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 10 -948.162416263 5.04141D-05 -1.17D-08 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 11 -948.162416266 3.22471D-06 -3.08D-09 8 + +@ *** DIIS converged in 11 iterations ! +@ Converged SCF energy, gradient: -948.162416265940 3.22D-06 + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Orbital energy analysis for an open-shell system. + Orbital energies are not uniquely defined for open-shell systems + here is used block diagonalization of the FD=FC+FV Fock matrix. + NOTE that Koopmans' theorem is not fulfilled for this case. + + Number of electrons : 42 + Orbital occupations : 21 + + Sym Hartree-Fock orbital energies + +1 A -103.75658520 -103.58737381 -11.17494535 -10.43924839 -10.28144048 + -7.88376139 -7.87764124 -7.87764124 -7.72477728 -7.72052911 + -7.72052911 -1.02907048 -0.97464483 -0.88684537 -0.64712508 + -0.64712483 -0.45074519 -0.45074519 -0.36896697 -0.34370051 + -0.34370051 -0.23988221 0.15902029 0.58866019 0.68361362 + 0.68361435 + + E(LUMO) : 0.15902029 au (symmetry 1) + - E(HOMO) : -0.34370051 au (symmetry 1) + ------------------------------------------ + gap : 0.50272080 au + +and E(SOMO) : -0.23988221 au (symmetry 1) + + NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS + + Largest off-diagonal Fock matrix element is 3.04D-02 + + --- Writing SIRIFC interface file + +Calculating AOSUPINT + (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-12 ) + + CPU and wall time for SCF : 0.781 0.055 + + + .-----------------------------------. + | --- Final results from SIRIUS --- | + `-----------------------------------' + + +@ Spin multiplicity: 2 +@ Spatial symmetry: 1 ( irrep A in C1 ) +@ Total charge of molecule: 0 + +@ Final HF energy: -948.162416265940 +@ Nuclear repulsion: 107.967250983066 +@ Electronic energy: -1056.129667249006 + +@ Final gradient norm: 0.000003224713 + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + +File label for MO orbitals: 19Jun25 FOCKDIIS + + (Only coefficients > 0.0100 are printed.) + + Molecular orbitals for symmetry species 1 (A ) + ------------------------------------------------ + + Orbital 1 2 3 4 5 6 7 + 1 C :1s 0.0000 0.0000 0.9925 0.0008 -0.0009 -0.0008 -0.0000 + 2 C :1s -0.0001 -0.0001 0.0346 -0.0015 0.0023 0.0028 0.0000 + 9 Cl :1s 0.0000 -0.9945 0.0001 0.0001 0.3772 0.0000 0.0000 + 10 Cl :1s 0.0000 -0.0157 -0.0002 -0.0002 -1.0539 -0.0000 0.0000 + 11 Cl :1s -0.0000 0.0016 -0.0015 -0.0001 -0.0415 0.0002 -0.0000 + 18 Cl :1s -0.9945 -0.0000 0.0001 -0.3773 0.0001 -0.0004 -0.0000 + 19 Cl :1s -0.0157 0.0000 -0.0002 1.0541 -0.0002 0.0013 0.0000 + 20 Cl :1s 0.0016 -0.0000 -0.0011 0.0407 0.0001 -0.0007 -0.0000 + 21 Cl :2px -0.0000 0.0000 0.0001 0.0004 -0.0000 -0.4915 0.3586 + 22 Cl :2py -0.0000 0.0000 0.0001 0.0004 -0.0000 -0.4292 -0.8821 + 23 Cl :2pz 0.0000 -0.0000 -0.0001 -0.0007 0.0000 0.7437 -0.2720 + 24 Cl :2px 0.0000 -0.0000 -0.0007 0.0004 0.0001 -0.0210 0.0141 + 25 Cl :2py 0.0000 -0.0000 -0.0006 0.0003 0.0001 -0.0183 -0.0346 + 26 Cl :2pz -0.0000 0.0000 0.0011 -0.0005 -0.0001 0.0317 -0.0107 + + Orbital 8 9 10 11 12 13 14 + 1 C :1s -0.0000 -0.0009 0.0000 0.0000 0.1346 -0.1464 -0.1110 + 2 C :1s 0.0000 0.0039 -0.0000 -0.0000 -0.3937 0.4348 0.3327 + 3 C :2px -0.0003 0.0023 0.0001 0.0006 0.0137 0.0138 -0.0376 + 4 C :2py -0.0000 0.0020 -0.0006 -0.0000 0.0120 0.0120 -0.0328 + 5 C :2pz -0.0002 -0.0035 -0.0003 0.0004 -0.0208 -0.0208 0.0569 + 6 H :1s -0.0001 0.0002 0.0006 0.0002 -0.1145 0.1267 0.1098 + 7 H :1s -0.0006 0.0002 -0.0004 0.0004 -0.1145 0.1267 0.1098 + 8 H :1s 0.0006 0.0002 -0.0001 -0.0006 -0.1145 0.1267 0.1098 + 9 Cl :1s 0.0000 -0.0023 0.0000 0.0000 -0.0153 0.0388 -0.0775 + 10 Cl :1s 0.0000 0.0064 -0.0000 -0.0000 0.0508 -0.1279 0.2542 + 11 Cl :1s -0.0000 -0.0012 0.0000 0.0000 -0.1683 0.4366 -0.9028 + 12 Cl :2px 0.0000 0.4915 -0.1976 -0.8362 -0.0049 0.0089 0.0002 + 13 Cl :2py 0.0000 0.4292 0.8911 0.0421 -0.0043 0.0077 0.0001 + 14 Cl :2pz 0.0000 -0.7437 0.3836 -0.5284 0.0074 -0.0134 -0.0002 + 15 Cl :2px 0.0000 0.0209 -0.0079 -0.0334 0.0143 -0.0275 0.0011 + 16 Cl :2py 0.0000 0.0183 0.0355 0.0017 0.0125 -0.0240 0.0010 + 17 Cl :2pz 0.0000 -0.0317 0.0153 -0.0211 -0.0216 0.0416 -0.0017 + 18 Cl :1s -0.0000 0.0000 0.0000 0.0000 -0.0665 -0.0560 -0.0164 + 19 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 0.2188 0.1836 0.0534 + 20 Cl :1s -0.0000 0.0002 0.0000 0.0000 -0.7632 -0.6565 -0.1981 + 21 Cl :2px 0.7810 -0.0002 0.0000 0.0001 0.0047 -0.0010 -0.0037 + 22 Cl :2py 0.1344 -0.0001 -0.0001 -0.0000 0.0041 -0.0009 -0.0032 + 23 Cl :2pz 0.5937 0.0002 -0.0000 0.0000 -0.0072 0.0015 0.0056 + 24 Cl :2px 0.0307 0.0001 -0.0000 -0.0000 -0.0140 0.0009 0.0103 + 25 Cl :2py 0.0053 0.0001 0.0000 0.0000 -0.0122 0.0008 0.0090 + 26 Cl :2pz 0.0233 -0.0002 0.0000 -0.0000 0.0212 -0.0014 -0.0156 + + Orbital 15 16 17 18 19 20 21 + 3 C :2px 0.5079 -0.0246 0.0581 -0.0106 0.2463 0.0481 -0.0108 + 4 C :2py -0.1208 0.5139 -0.0272 -0.0550 0.2150 -0.0245 -0.0449 + 5 C :2pz 0.2659 0.2803 0.0227 -0.0387 -0.3726 0.0176 -0.0331 + 6 H :1s 0.2068 -0.4019 0.0307 0.0362 -0.0460 0.0322 0.0350 + 7 H :1s 0.2447 0.3801 0.0160 -0.0447 -0.0460 0.0142 -0.0454 + 8 H :1s -0.4515 0.0219 -0.0467 0.0085 -0.0460 -0.0465 0.0104 + 9 Cl :1s -0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0000 0.0000 + 10 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 0.0330 0.0000 -0.0000 + 11 Cl :1s -0.0000 0.0000 0.0000 0.0000 -0.1365 -0.0000 0.0000 + 12 Cl :2px -0.0145 0.0007 -0.0062 0.0011 0.1064 0.2345 -0.0525 + 13 Cl :2py 0.0035 -0.0147 0.0029 0.0059 0.0929 -0.1195 -0.2190 + 14 Cl :2pz -0.0076 -0.0080 -0.0024 0.0042 -0.1610 0.0860 -0.1611 + 15 Cl :2px 0.0500 -0.0024 0.0227 -0.0041 -0.3860 -0.8692 0.1947 + 16 Cl :2py -0.0119 0.0506 -0.0106 -0.0214 -0.3370 0.4430 0.8118 + 17 Cl :2pz 0.0262 0.0276 0.0089 -0.0151 0.5841 -0.3188 0.5971 + 19 Cl :1s 0.0000 -0.0000 0.0000 0.0000 -0.0201 0.0000 -0.0000 + 20 Cl :1s -0.0000 0.0000 -0.0000 -0.0000 0.0862 -0.0000 0.0000 + 21 Cl :2px -0.0197 0.0010 0.2355 -0.0430 0.0266 0.0053 -0.0012 + 22 Cl :2py 0.0047 -0.0199 -0.1103 -0.2227 0.0232 -0.0027 -0.0049 + 23 Cl :2pz -0.0103 -0.0109 0.0920 -0.1569 -0.0402 0.0019 -0.0036 + 24 Cl :2px 0.0702 -0.0034 -0.8747 0.1597 -0.0927 -0.0198 0.0044 + 25 Cl :2py -0.0167 0.0711 0.4096 0.8273 -0.0809 0.0101 0.0185 + 26 Cl :2pz 0.0368 0.0388 -0.3417 0.5829 0.1403 -0.0073 0.0136 + + Orbital 22 23 24 25 26 + 1 C :1s -0.0266 0.0222 -0.2285 -0.0000 0.0000 + 2 C :1s 0.0767 -0.0733 1.4818 0.0000 -0.0000 + 3 C :2px -0.0193 -0.4497 -0.0299 -0.1096 0.9926 + 4 C :2py -0.0169 -0.3927 -0.0261 1.0220 -0.1746 + 5 C :2pz 0.0292 0.6805 0.0453 0.5173 0.5553 + 6 H :1s 0.0563 -0.0283 -0.7666 0.9662 -0.4240 + 7 H :1s 0.0563 -0.0283 -0.7666 -0.8503 -0.6247 + 8 H :1s 0.0563 -0.0283 -0.7666 -0.1159 1.0488 + 9 Cl :1s -0.0011 0.0113 -0.0015 -0.0000 0.0000 + 10 Cl :1s 0.0036 -0.0353 0.0051 0.0000 -0.0000 + 11 Cl :1s -0.0143 0.1637 -0.0177 -0.0000 0.0000 + 12 Cl :2px -0.0366 0.0834 -0.0097 -0.0000 0.0003 + 13 Cl :2py -0.0320 0.0728 -0.0084 0.0003 -0.0001 + 14 Cl :2pz 0.0554 -0.1262 0.0146 0.0002 0.0002 + 15 Cl :2px 0.1355 -0.3207 0.0378 0.0001 -0.0009 + 16 Cl :2py 0.1183 -0.2801 0.0330 -0.0009 0.0002 + 17 Cl :2pz -0.2050 0.4853 -0.0571 -0.0005 -0.0005 + 19 Cl :1s -0.0008 0.0207 0.0022 0.0000 -0.0000 + 20 Cl :1s -0.0008 -0.0965 -0.0036 -0.0000 0.0000 + 21 Cl :2px 0.1347 0.0275 0.0045 0.0003 -0.0024 + 22 Cl :2py 0.1176 0.0240 0.0039 -0.0025 0.0004 + 23 Cl :2pz -0.2038 -0.0416 -0.0068 -0.0013 -0.0014 + 24 Cl :2px -0.4969 -0.1097 -0.0171 -0.0012 0.0105 + 25 Cl :2py -0.4339 -0.0958 -0.0150 0.0108 -0.0018 + 26 Cl :2pz 0.7519 0.1660 0.0259 0.0055 0.0059 + + Total CPU time used in SIRIUS : 0.94 seconds + Total wall time used in SIRIUS : 0.07 seconds + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Total CPU time used in DALTON: 1.00 seconds + Total wall time used in DALTON: 0.14 seconds + + + Date and time (Linux) : Thu Jun 19 22:33:13 2025 + Host name : osmium diff --git a/DALTON/DALTON-2018/irc_point_sym.dal b/DALTON/DALTON-2018/irc_point_sym.dal new file mode 100644 index 0000000..9c52a94 --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_sym.dal @@ -0,0 +1,23 @@ +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT diff --git a/DALTON/DALTON-2018/irc_point_sym.out b/DALTON/DALTON-2018/irc_point_sym.out new file mode 100644 index 0000000..07bd3bf --- /dev/null +++ b/DALTON/DALTON-2018/irc_point_sym.out @@ -0,0 +1,1753 @@ + + + ************************************************************************ + *************** Dalton - An Electronic Structure Program *************** + ************************************************************************ + + This is output from DALTON release Dalton2018.2 (2019) + ( Web site: http://daltonprogram.org ) + + ---------------------------------------------------------------------------- + + NOTE: + + Dalton is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + the appropriate citations would be both of: + + K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, + L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, + P. Dahle, E. K. Dalskov, U. Ekstroem, + T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, + L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, + C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, + H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, + M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, + P. Joergensen, J. Kauczor, S. Kirpekar, + T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, + J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, + O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, + C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, + J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, + T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, + T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, + A. Sanchez de Meras, T. Saue, S. P. A. Sauer, + B. Schimmelpfennig, K. Sneskov, A. H. Steindal, + K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, + E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, + O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski + and H. Agren, + "The Dalton quantum chemistry program system", + WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) + + and + + Dalton, a molecular electronic structure program, + Release Dalton2018.2 (2019), see http://daltonprogram.org + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Kestutis Aidas, Vilnius University, Lithuania (QM/MM) + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) + Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) + Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, Technical Univ. of Denmark, Denmark (CC module, MCD in RESPONS) + Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) + Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) + Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) + Tobias Fahleson, KTH Stockholm, Sweden (Damped cubic response) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Oslo, Norway (CCSD(R12)) + Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) + Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) + Christof Haettig, Ruhr-University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) + Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Alf Christian Hennum, University of Oslo, Norway (Parity violation) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) + Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) + Maria Francesca Iozzi, University of Oslo, Norway (RPA) + Christoph Jacob TU Braunschweig Germany (Frozen density embedding model) + Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) + Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) + Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) + Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) + Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) + Rolf H. Myhre, NTNU, Norway (Subsystems and CC3) + Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) + Patrick Norman, KTH Stockholm, Sweden (Cubic response and complex frequency response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Anders Osted, Copenhagen University, Denmark (QM/MM) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) + Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Andre S. P. Gomes, CNRS/Universite de Lille, France (Frozen density embedding model) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) + Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) + Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + Lucas Visscher, Vrije Universiteit Amsterdam, Netherlands (Frozen density embedding model) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Thu Jun 19 22:32:32 2025 + Host name : osmium + + * Work memory size : 64000000 = 488.28 megabytes. + + * Directories for basis set searches: + 1) /home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018 + 2) /home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis + + +Compilation information +----------------------- + + Who compiled | eric + Host | osmium + System | Linux-5.5.10-arch1-1 + CMake generator | Unix Makefiles + Processor | x86_64 + 64-bit integers | OFF + MPI | OFF + Fortran compiler | /usr/bin/f95 + Fortran compiler version | GNU Fortran (Arch Linux 9.3.0-1) 9.3.0 + Fortran flags | -fopenmp -DVAR_GFORTRAN -ffloat-store -fcray-poin + | ter -std=legacy -m64 -O3 -ffast-math -funroll-loop + | s -ftree-vectorize + C compiler | /usr/bin/cc + C compiler version | unknown + C flags | -fopenmp -std=c99 -DRESTRICT=restrict -DFUNDERSCO + | RE=1 -DHAVE_NO_LSEEK64 -ffloat-store -Wall -m64 -O + | 3 -ffast-math -funroll-loops -ftree-vectorize -Wno + | -unused + C++ compiler | /usr/bin/c++ + C++ compiler version | c++ (Arch Linux 9.3.0-1) 9.3.0 + C++ flags | -fopenmp -g -Wall -fno-rtti -fno-exceptions -m64 + | -march=native -O3 -ffast-math -funroll-loops -ftre + | e-vectorize -Wno-unused + BLAS | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;/opt/intel/mkl/lib/intel64/libmkl_gnu + | _thread.so;/opt/intel/mkl/lib/intel64/libmkl_core. + | so;/usr/lib/libpthread.so;/usr/lib/libm.so;-fopenm + | p;-Wl,--end-group + LAPACK | -Wl,--start-group;/opt/intel/mkl/lib/intel64/libmk + | l_lapack95_lp64.a;/opt/intel/mkl/lib/intel64/libmk + | l_gf_lp64.so;-fopenmp;-Wl,--end-group + Static linking | OFF + Configuration time | 2020-03-29 00:15:44.956303 + + + Content of the .dal input file + ---------------------------------- + +BASIS +STO-3G +--- +--- +Atomtypes=3 Angstrom Charge=0 +Charge=6.0 Atoms=1 + C 0.027792 0.024268 -0.042053 +Charge=1.0 Atoms=3 + H 0.464553 -0.923210 -0.237637 + H 0.464653 0.667602 0.680443 + H -0.915877 0.267248 -0.462975 +Charge=17.0 Atoms=2 +Cl 1.178751 1.029248 -1.783568 +Cl -1.188671 -1.037911 1.798579 + +**DALTON INPUT +.RUN WAVE FUNCTIONS +*MOLBAS +.PRINT +5 +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + -------------------------------------------------------------------------------- + + + Changes of defaults for *MOLBAS + ------------------------------- + + Print level in molecule setup (READIN): 5 + + * Nuclear model: Point charge + + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + Basis set 1 is "STO-3G" from the basis set library. + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: --- + 2: --- + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Calculation of transformation matrices for spherical GTOs. + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 2 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 -0.28867513 0.00000000 0.50000000 + 2 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.28867513 0.00000000 -0.50000000 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.57735027 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 3 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 2 0.61237244 0.00000000 -0.15811388 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.15811388 + 5 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.63245553 + 7 -0.20412415 0.00000000 -0.15811388 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 -0.38729833 0.00000000 + 9 0.00000000 0.00000000 0.63245553 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.25819889 0.00000000 + + Column 6 Column 7 + 1 0.00000000 0.20412415 + 3 0.50000000 0.00000000 + 4 0.00000000 -0.61237244 + 8 -0.50000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 4 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 2 0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 0.07319251 + 5 0.00000000 0.61237244 0.00000000 -0.23145502 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 7 -0.28867513 0.00000000 -0.10910895 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.65465367 0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.03659625 + 12 0.00000000 -0.20412415 0.00000000 -0.23145502 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.00000000 -0.29277002 + 14 0.00000000 0.00000000 0.00000000 0.30860670 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.09759001 + + Column 6 Column 7 Column 8 Column 9 + 1 0.00000000 -0.05455447 0.00000000 0.07216878 + 3 -0.23145502 0.00000000 0.20412415 0.00000000 + 4 0.00000000 0.00000000 0.00000000 -0.43301270 + 6 0.00000000 0.32732684 0.00000000 0.00000000 + 8 -0.23145502 0.00000000 -0.61237244 0.00000000 + 10 0.30860670 0.00000000 0.00000000 0.00000000 + 11 0.00000000 0.05455447 0.00000000 0.07216878 + 13 0.00000000 -0.32732684 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 5 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.11410887 0.00000000 -0.05103104 0.00000000 0.01574852 + 5 0.00000000 0.28867513 0.00000000 -0.16666667 0.00000000 + 7 -0.22821773 0.00000000 -0.03402069 0.00000000 0.03149704 + 9 0.00000000 0.00000000 0.40824829 0.00000000 -0.18898224 + 12 0.00000000 -0.28867513 0.00000000 -0.16666667 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.33333333 0.00000000 + 16 0.02282177 0.00000000 0.01701035 0.00000000 0.01574852 + 18 0.00000000 0.00000000 -0.13608276 0.00000000 -0.18898224 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.12598816 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.01574852 0.00000000 -0.01701035 0.00000000 + 3 0.06099375 0.00000000 -0.08333333 0.00000000 0.07216878 + 4 0.00000000 0.03149704 0.00000000 0.03402069 0.00000000 + 6 0.00000000 -0.18898224 0.00000000 0.13608276 0.00000000 + 8 0.12198751 0.00000000 0.00000000 0.00000000 -0.43301270 + 10 -0.16265001 0.00000000 0.16666667 0.00000000 0.00000000 + 11 0.00000000 0.01574852 0.00000000 0.05103104 0.00000000 + 13 0.00000000 -0.18898224 0.00000000 -0.40824829 0.00000000 + 15 0.00000000 0.12598816 0.00000000 0.00000000 0.00000000 + 17 0.06099375 0.00000000 0.08333333 0.00000000 0.07216878 + 19 -0.16265001 0.00000000 -0.16666667 0.00000000 0.00000000 + 21 0.03253000 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 11 + 1 0.02282177 + 4 -0.22821773 + 11 0.11410887 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 6 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.03952847 0.00000000 -0.01946247 0.00000000 0.00888336 + 5 0.00000000 0.11410887 0.00000000 -0.07995027 0.00000000 + 7 -0.13176157 0.00000000 0.00000000 0.00000000 0.01776673 + 9 0.00000000 0.00000000 0.19462474 0.00000000 -0.14213381 + 12 0.00000000 -0.22821773 0.00000000 -0.05330018 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.21320072 0.00000000 + 16 0.03952847 0.00000000 0.01946247 0.00000000 0.00888336 + 18 0.00000000 0.00000000 -0.19462474 0.00000000 -0.14213381 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.14213381 + 23 0.00000000 0.02282177 0.00000000 0.02665009 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.07106691 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.00306505 0.00000000 0.00444168 0.00000000 + 3 0.00000000 0.00000000 0.02809166 0.00000000 -0.02665009 + 4 0.00000000 -0.00919515 0.00000000 0.00444168 0.00000000 + 5 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.05517093 0.00000000 -0.07106691 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 0.05330018 + 10 0.00000000 0.00000000 -0.11236664 0.00000000 0.07106691 + 11 0.00000000 -0.00919515 0.00000000 -0.00444168 0.00000000 + 12 0.05618332 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.11034185 0.00000000 0.00000000 0.00000000 + 14 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 -0.07356124 0.00000000 0.07106691 0.00000000 + 17 0.00000000 0.00000000 0.02809166 0.00000000 0.07995027 + 19 0.00000000 0.00000000 -0.11236664 0.00000000 -0.21320072 + 21 0.00000000 0.00000000 0.04494666 0.00000000 0.00000000 + 22 0.00000000 -0.00306505 0.00000000 -0.00444168 0.00000000 + 23 0.02809166 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.05517093 0.00000000 0.07106691 0.00000000 + 25 -0.11236664 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 -0.07356124 0.00000000 -0.07106691 0.00000000 + 27 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00980816 0.00000000 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 + 1 -0.00486562 0.00000000 0.00658808 + 3 0.00000000 0.02282177 0.00000000 + 4 0.02432809 0.00000000 -0.09882118 + 6 0.04865618 0.00000000 0.00000000 + 8 0.00000000 -0.22821773 0.00000000 + 11 0.02432809 0.00000000 0.09882118 + 13 -0.29193710 0.00000000 0.00000000 + 17 0.00000000 0.11410887 0.00000000 + 22 -0.00486562 0.00000000 -0.00658808 + 24 0.04865618 0.00000000 0.00000000 + ==== End of matrix output ==== + + + +----------------------------------------------+ + ! Cartesian to spherical transformation matrix ! + +----------------------------------------------+ + + Moment order: 7 + + Column 1 Column 2 Column 3 Column 4 Column 5 + 2 0.01232517 0.00000000 -0.00646014 0.00000000 0.00350605 + 5 0.00000000 0.03952847 0.00000000 -0.03100868 0.00000000 + 7 -0.06162583 0.00000000 0.00646014 0.00000000 0.00584342 + 9 0.00000000 0.00000000 0.07752171 0.00000000 -0.07012102 + 12 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 16 0.03697550 0.00000000 0.01162826 0.00000000 0.00116868 + 18 0.00000000 0.00000000 -0.15504342 0.00000000 -0.04674735 + 20 0.00000000 0.00000000 0.00000000 0.00000000 0.09349470 + 23 0.00000000 0.03952847 0.00000000 0.03100868 0.00000000 + 25 0.00000000 0.00000000 0.00000000 -0.10336228 0.00000000 + 29 -0.00176074 0.00000000 -0.00129203 0.00000000 -0.00116868 + 31 0.00000000 0.00000000 0.01550434 0.00000000 0.02337367 + 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03116490 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 2 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 -0.00595065 0.00000000 0.00826384 + 4 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 5 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.00826384 + 9 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.03570388 0.00000000 -0.04407382 + 11 0.00000000 0.00000000 0.00000000 -0.00337370 0.00000000 + 12 0.03305537 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 0.00000000 0.05397919 0.00000000 + 14 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 16 0.00000000 -0.00337370 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 -0.01785194 0.00000000 -0.00826384 + 18 0.00000000 0.05397919 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 0.07140776 0.00000000 0.00000000 + 20 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 21 0.00000000 0.00000000 -0.02856310 0.00000000 0.02644429 + 22 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 23 0.01652768 0.00000000 0.00000000 0.00000000 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.02698959 0.00000000 + 25 -0.08814765 0.00000000 0.00000000 0.00000000 0.00000000 + 26 0.00000000 0.00000000 0.00000000 -0.05397919 0.00000000 + 27 0.05288859 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 0.00000000 0.01439445 0.00000000 + 29 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 -0.00595065 0.00000000 -0.00826384 + 31 0.00000000 0.02698959 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.03570388 0.00000000 0.04407382 + 33 0.00000000 -0.05397919 0.00000000 0.00000000 0.00000000 + 34 0.00000000 0.00000000 -0.02856310 0.00000000 -0.02644429 + 35 0.00000000 0.01439445 0.00000000 0.00000000 0.00000000 + 36 0.00000000 0.00000000 0.00272030 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 1 0.00116868 0.00000000 -0.00129203 0.00000000 0.00176074 + 3 0.00000000 -0.00775217 0.00000000 0.00658808 0.00000000 + 4 -0.00116868 0.00000000 0.01162826 0.00000000 -0.03697550 + 6 -0.02337367 0.00000000 0.01550434 0.00000000 0.00000000 + 8 0.00000000 0.03876085 0.00000000 -0.09882118 0.00000000 + 10 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + 11 -0.00584342 0.00000000 0.00646014 0.00000000 0.06162583 + 13 0.04674735 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.03116490 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.03876085 0.00000000 0.09882118 0.00000000 + 19 0.00000000 -0.15504342 0.00000000 0.00000000 0.00000000 + 22 -0.00350605 0.00000000 -0.00646014 0.00000000 -0.01232517 + 24 0.07012102 0.00000000 0.07752171 0.00000000 0.00000000 + 26 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 -0.00775217 0.00000000 -0.00658808 0.00000000 + 32 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + + Cartesian transformation matrices + --------------------------------- + + to spherical harmonics + + + Coefficients for angular quantum number 0 + to GTOs with labels: + 1s + + Column 1 + 1 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 1 + to GTOs with labels: + 2px 2py 2pz + + Column 1 Column 2 Column 3 + 1 1.00000000 0.00000000 0.00000000 + 2 0.00000000 1.00000000 0.00000000 + 3 0.00000000 0.00000000 1.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 2 + to GTOs with labels: + 3d2- 3d1- 3d0 3d1+ 3d2+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 -0.28867513 0.00000000 0.00000000 -0.28867513 0.00000000 + 4 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 + 5 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 + + Column 6 + 3 0.57735027 + ==== End of matrix output ==== + + Coefficients for angular quantum number 3 + to GTOs with labels: + 4f3- 4f2- 4f1- 4f0 4f1+ 4f2+ 4f3+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.61237244 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.00000000 + 5 -0.15811388 0.00000000 0.00000000 -0.15811388 0.00000000 + 6 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 + 7 0.20412415 0.00000000 0.00000000 -0.61237244 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.15811388 0.00000000 0.63245553 0.00000000 + 4 0.00000000 0.00000000 -0.38729833 0.00000000 0.25819889 + 5 0.63245553 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 4 + to GTOs with labels: + 5g4- 5g3- 5g2- 5g1- 5g0 5g1+ 5g2+ 5g3+ 5g4+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.28867513 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.61237244 + 3 0.00000000 -0.10910895 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.23145502 + 5 0.03659625 0.00000000 0.00000000 0.07319251 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.00000000 + 7 -0.05455447 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.20412415 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 -0.43301270 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.10910895 0.00000000 0.65465367 0.00000000 + 5 -0.29277002 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 -0.23145502 0.00000000 0.30860670 + 7 0.32732684 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.61237244 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.20412415 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.23145502 0.00000000 0.30860670 0.00000000 + 5 0.03659625 0.00000000 -0.29277002 0.00000000 0.09759001 + 7 0.05455447 0.00000000 -0.32732684 0.00000000 0.00000000 + 9 0.07216878 0.00000000 0.00000000 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 5 + to GTOs with labels: + 6h5- 6h4- 6h3- 6h2- 6h1- 6h0 6h1+ 6h2+ 6h3+ 6h4+ 6h5+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.28867513 + 3 0.00000000 -0.05103104 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.16666667 + 5 0.00000000 0.01574852 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.06099375 0.00000000 0.00000000 + 7 0.01574852 0.00000000 0.00000000 0.03149704 0.00000000 + 8 0.00000000 0.00000000 -0.08333333 0.00000000 0.00000000 + 9 -0.01701035 0.00000000 0.00000000 0.03402069 0.00000000 + 10 0.00000000 0.00000000 0.07216878 0.00000000 0.00000000 + 11 0.02282177 0.00000000 0.00000000 -0.22821773 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 3 0.00000000 -0.03402069 0.00000000 0.40824829 0.00000000 + 5 0.00000000 0.03149704 0.00000000 -0.18898224 0.00000000 + 6 0.00000000 0.00000000 0.12198751 0.00000000 -0.16265001 + 7 -0.18898224 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.16666667 + 9 0.13608276 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 -0.43301270 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.28867513 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.16666667 0.00000000 0.33333333 0.00000000 + 7 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 9 0.05103104 0.00000000 -0.40824829 0.00000000 0.00000000 + 11 0.11410887 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.02282177 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01701035 0.00000000 -0.13608276 0.00000000 0.00000000 + 5 0.01574852 0.00000000 -0.18898224 0.00000000 0.12598816 + 6 0.00000000 0.06099375 0.00000000 -0.16265001 0.00000000 + 8 0.00000000 0.08333333 0.00000000 -0.16666667 0.00000000 + 10 0.00000000 0.07216878 0.00000000 0.00000000 0.00000000 + + Column 21 + 6 0.03253000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 6 + to GTOs with labels: + 7i6- 7i5- 7i4- 7i3- 7i2- 7i1- 7i0 7i1+ 7i2+ 7i3+ 7i4+ 7i5+ 7i6+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.03952847 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.11410887 + 3 0.00000000 -0.01946247 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07995027 + 5 0.00000000 0.00888336 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.02809166 + 7 -0.00306505 0.00000000 0.00000000 -0.00919515 0.00000000 + 8 0.00000000 0.00000000 0.02809166 0.00000000 0.00000000 + 9 0.00444168 0.00000000 0.00000000 0.00444168 0.00000000 + 10 0.00000000 0.00000000 -0.02665009 0.00000000 0.00000000 + 11 -0.00486562 0.00000000 0.00000000 0.02432809 0.00000000 + 12 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 13 0.00658808 0.00000000 0.00000000 -0.09882118 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00000000 0.00000000 0.19462474 0.00000000 + 5 0.00000000 0.01776673 0.00000000 -0.14213381 0.00000000 + 7 0.05517093 0.00000000 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.05618332 0.00000000 -0.11236664 + 9 -0.07106691 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.05330018 0.00000000 0.07106691 + 11 0.04865618 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 -0.22821773 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.22821773 0.00000000 0.00000000 0.00000000 + 4 0.00000000 -0.05330018 0.00000000 0.21320072 0.00000000 + 6 0.00000000 0.05618332 0.00000000 -0.11236664 0.00000000 + 7 -0.00919515 0.00000000 0.11034185 0.00000000 -0.07356124 + 9 -0.00444168 0.00000000 0.00000000 0.00000000 0.07106691 + 11 0.02432809 0.00000000 -0.29193710 0.00000000 0.00000000 + 13 0.09882118 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03952847 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01946247 0.00000000 -0.19462474 0.00000000 0.00000000 + 5 0.00888336 0.00000000 -0.14213381 0.00000000 0.14213381 + 8 0.00000000 0.02809166 0.00000000 -0.11236664 0.00000000 + 10 0.00000000 0.07995027 0.00000000 -0.21320072 0.00000000 + 12 0.00000000 0.11410887 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.02282177 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.02665009 0.00000000 -0.07106691 + 6 0.00000000 0.00000000 0.02809166 0.00000000 -0.11236664 + 7 0.00000000 -0.00306505 0.00000000 0.05517093 0.00000000 + 8 0.04494666 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00444168 0.00000000 0.07106691 0.00000000 + 11 0.00000000 -0.00486562 0.00000000 0.04865618 0.00000000 + 13 0.00000000 -0.00658808 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 + 6 0.00000000 0.04494666 0.00000000 + 7 -0.07356124 0.00000000 0.00980816 + 9 -0.07106691 0.00000000 0.00000000 + ==== End of matrix output ==== + + Coefficients for angular quantum number 7 + to GTOs with labels: + 8k7- 8k6- 8k5- 8k4- 8k3- 8k2- 8k1- 8k0 8k1+ 8k2+ 8k3+ 8k4+ 8k5+ 8k6+ 8k7+ + + Column 1 Column 2 Column 3 Column 4 Column 5 + 1 0.00000000 0.01232517 0.00000000 0.00000000 0.00000000 + 2 0.00000000 0.00000000 0.00000000 0.00000000 0.03952847 + 3 0.00000000 -0.00646014 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03100868 + 5 0.00000000 0.00350605 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01652768 + 7 0.00000000 -0.00112457 0.00000000 0.00000000 0.00000000 + 8 0.00000000 0.00000000 -0.00595065 0.00000000 0.00000000 + 9 -0.00112457 0.00000000 0.00000000 -0.00337370 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 0.00000000 + 11 0.00116868 0.00000000 0.00000000 -0.00116868 0.00000000 + 12 0.00000000 0.00000000 -0.00775217 0.00000000 0.00000000 + 13 -0.00129203 0.00000000 0.00000000 0.01162826 0.00000000 + 14 0.00000000 0.00000000 0.00658808 0.00000000 0.00000000 + 15 0.00176074 0.00000000 0.00000000 -0.03697550 0.00000000 + + Column 6 Column 7 Column 8 Column 9 Column 10 + 1 0.00000000 -0.06162583 0.00000000 0.00000000 0.00000000 + 3 0.00000000 0.00646014 0.00000000 0.07752171 0.00000000 + 5 0.00000000 0.00584342 0.00000000 -0.07012102 0.00000000 + 7 0.00000000 -0.00337370 0.00000000 0.02698959 0.00000000 + 8 0.00000000 0.00000000 -0.01785194 0.00000000 0.03570388 + 9 0.02698959 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00826384 0.00000000 -0.04407382 + 11 -0.02337367 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.03876085 0.00000000 0.02584057 + 13 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 14 0.00000000 0.00000000 -0.09882118 0.00000000 0.00000000 + + Column 11 Column 12 Column 13 Column 14 Column 15 + 2 0.00000000 -0.13176157 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.00000000 0.10336228 0.00000000 + 6 0.00000000 0.03305537 0.00000000 -0.08814765 0.00000000 + 9 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 11 -0.00584342 0.00000000 0.04674735 0.00000000 0.03116490 + 13 0.00646014 0.00000000 -0.15504342 0.00000000 0.00000000 + 15 0.06162583 0.00000000 0.00000000 0.00000000 0.00000000 + + Column 16 Column 17 Column 18 Column 19 Column 20 + 1 0.03697550 0.00000000 0.00000000 0.00000000 0.00000000 + 3 0.01162826 0.00000000 -0.15504342 0.00000000 0.00000000 + 5 0.00116868 0.00000000 -0.04674735 0.00000000 0.09349470 + 7 -0.00337370 0.00000000 0.05397919 0.00000000 -0.05397919 + 8 0.00000000 -0.01785194 0.00000000 0.07140776 0.00000000 + 10 0.00000000 -0.00826384 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.03876085 0.00000000 -0.15504342 0.00000000 + 14 0.00000000 0.09882118 0.00000000 0.00000000 0.00000000 + + Column 21 Column 22 Column 23 Column 24 Column 25 + 2 0.00000000 0.00000000 0.03952847 0.00000000 0.00000000 + 4 0.00000000 0.00000000 0.03100868 0.00000000 -0.10336228 + 6 0.00000000 0.00000000 0.01652768 0.00000000 -0.08814765 + 8 -0.02856310 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 -0.00112457 0.00000000 0.02698959 0.00000000 + 10 0.02644429 0.00000000 0.00000000 0.00000000 0.00000000 + 11 0.00000000 -0.00350605 0.00000000 0.07012102 0.00000000 + 13 0.00000000 -0.00646014 0.00000000 0.07752171 0.00000000 + 15 0.00000000 -0.01232517 0.00000000 0.00000000 0.00000000 + + Column 26 Column 27 Column 28 Column 29 Column 30 + 1 0.00000000 0.00000000 0.00000000 -0.00176074 0.00000000 + 3 0.00000000 0.00000000 0.00000000 -0.00129203 0.00000000 + 5 0.00000000 0.00000000 0.00000000 -0.00116868 0.00000000 + 6 0.00000000 0.05288859 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.00000000 0.00000000 -0.00112457 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00595065 + 9 -0.05397919 0.00000000 0.01439445 0.00000000 0.00000000 + 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.00826384 + 11 -0.09349470 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00775217 + 14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00658808 + + Column 31 Column 32 Column 33 Column 34 Column 35 + 3 0.01550434 0.00000000 0.00000000 0.00000000 0.00000000 + 5 0.02337367 0.00000000 -0.03116490 0.00000000 0.00000000 + 7 0.02698959 0.00000000 -0.05397919 0.00000000 0.01439445 + 8 0.00000000 0.03570388 0.00000000 -0.02856310 0.00000000 + 10 0.00000000 0.04407382 0.00000000 -0.02644429 0.00000000 + 12 0.00000000 0.02584057 0.00000000 0.00000000 0.00000000 + + Column 36 + 8 0.00272030 + ==== End of matrix output ==== + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 1 + Symmetry independent centers: + C 0.027792000000000 0.024268000000000 -0.042053000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 6.0000000000000000 6.0000000000000000 6 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + + Atomic type no. 2 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 3 + Symmetry independent centers: + H 0.464553000000000 -0.923210000000000 -0.237637000000000 + H 0.464653000000000 0.667602000000000 0.680443000000000 + H -0.915877000000000 0.267248000000000 -0.462975000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 3 1 1 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + BASLIB: Q, QEFF, INTQ 1.0000000000000000 1.0000000000000000 1 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 0 Blocks: 1 + + Atomic type no. 3 + -------------------- + Nuclear charge: 17.00000 + Number of symmetry independent centers: 2 + Symmetry independent centers: + Cl 1.178751000000000 1.029248000000000 -1.783568000000000 + Cl -1.188671000000000 -1.037911000000000 1.798579000000000 + Number of basis sets to read; 2 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM STO-3G + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/STO-3G" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/STO-3G" + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 9 3 1 + IPRINT= 5 + + + Output from READ_NU + ------------------- + + INTEXP,INTORB,NBLOCK: 6 2 2 + IPRINT= 5 + Basis set: + Max.ang.quantum no.: 1 Blocks: 1 1 + BASLIB: Q, QEFF, INTQ 17.000000000000000 17.000000000000000 17 + BASLIB: BASNAM HUCKEL + Basis set file used for this atomic type with Z = 17 : + Trying file: "/home/eric/development/cclib_berquist/data/regression/DALTON/DALTON-2018/ano-4" + Trying file: "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + "/home/eric/data/opt/apps/dalton/2018.2-g9.3.0-mkl-omp/dalton/basis/ano-4" + Basis set: + Max.ang.quantum no.: 2 Blocks: 1 1 1 + + + Copy of input in .mol file before ADDSYM + ---------------------------------------- + +BASIS +STO-3G +--- +--- +ATOMTYPES=3 ANGSTROM CHARGE=0 +Charge=6.0 Atoms=1 + C 0.0277920000 0.0242680000 -0.0420530000 +Charge=1.0 Atoms=3 + H 0.4645530000 -0.9232100000 -0.2376370000 + H 0.4646530000 0.6676020000 0.6804430000 + H -0.9158770000 0.2672480000 -0.4629750000 +Charge=17.0 Atoms=2 +Cl 1.1787510000 1.0292480000 -1.7835680000 +Cl -1.1886710000 -1.0379110000 1.7985790000 + + + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Original Coordinates + -------------------- + 6 : 0.05251927 0.04585987 -0.07946865 Isotope 1 + 1 : 0.87787794 -1.74461406 -0.44906885 Isotope 1 + 1 : 0.87806691 1.26158494 1.28585091 Isotope 1 + 1 : -1.73075669 0.50502553 -0.87489595 Isotope 1 + 17 : 2.22751656 1.94499683 -3.37045505 Isotope 1 + 17 : -2.24626264 -1.96136753 3.39882172 Isotope 1 + +@ The molecule is centered at center of mass and rotated +@ so principal axes of inertia are along coordinate axes. + + Symmetry class found: C(s) + + Centered and Rotated Coordinates + -------------------------------- + 17 : 0.00000014 -0.00000034 -4.48383736 Isotope 1 + 17 : 0.00000014 -0.00000032 4.52157717 Isotope 1 + 6 : -0.00000075 0.00000162 -0.10571838 Isotope 1 + 1 : -0.21178827 -1.99270395 -0.01690013 Isotope 1 + 1 : 1.83162605 0.81293981 -0.01690036 Isotope 1 + 1 : -1.61983843 1.17976770 -0.01689992 Isotope 1 + + No rotational axes were found. + + No unique improper rotational axes were found. + + Mirror Planes + ------------- + 4 : 0.99439949 -0.10568658 0.00000000 Isotope 0 + 4 : 0.40567234 -0.91401857 0.00000000 Isotope 0 + 4 : -0.58872673 -0.80833214 0.00000000 Isotope 0 + + Symmetry Independent Centres + ---------------------------- + 17 : 0.00000000 0.00000000 -4.48383736 Isotope 1 + 17 : 0.00000000 0.00000000 4.52157717 Isotope 1 + 6 : 0.00000000 0.00000000 -0.10571838 Isotope 1 + 1 : -0.21178827 -1.99270395 -0.01690013 Isotope 1 + 1 : 1.83162605 0.81293981 -0.01690036 Isotope 1 + 1 : -1.61983843 1.17976770 -0.01689992 Isotope 1 + + No symmetry elements were found. + + + SYMGRP: Point group information + ------------------------------- + +@ Full point group is: C(s) +@ Represented as: C1 + C 0.00000 0.00000 -0.10572 6.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H -0.21179 -1.99270 -0.01690 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H 1.83163 0.81294 -0.01690 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + H -1.61984 1.17977 -0.01690 1.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl 0.00000 0.00000 -4.48384 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + Cl 0.00000 0.00000 4.52158 17.00000000 + Stabilizer 0, with 0 symmetry equivalent atoms + + + + Isotopic Masses + --------------- + + C 12.000000 + H 1.007825 + H 1.007825 + H 1.007825 + Cl 34.968853 + Cl 34.968853 + + Total mass: 84.961181 amu + Natural abundance: 56.754 % + + Center-of-mass coordinates (a.u.): -0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 3 + Total number of atoms: 6 + + Basis set used is "STO-3G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 1 6.0000 15 5 [6s3p|2s1p] + H 3 1.0000 3 1 [3s|1s] + Cl 2 17.0000 27 9 [9s6p|3s2p] + ---------------------------------------------------------------------- + total: 6 43.0000 78 26 + ---------------------------------------------------------------------- + Spherical harmonic basis used. + + Threshold for neglecting AO integrals: 1.00D-12 + + + Cartesian Coordinates (a.u.) + ---------------------------- + + Total number of coordinates: 18 + C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1057183784 + H : 4 x -0.2117882700 5 y -1.9927039511 6 z -0.0169001331 + H : 7 x 1.8316260530 8 y 0.8129398115 9 z -0.0169003625 + H : 10 x -1.6198384303 11 y 1.1797677008 12 z -0.0168999241 + Cl : 13 x 0.0000000000 14 y 0.0000000000 15 z -4.4838373637 + Cl : 16 x 0.0000000000 17 y 0.0000000000 18 z 4.5215771686 + + + Interatomic separations (in Angstrom): + -------------------------------------- + + C H H H Cl Cl + ------ ------ ------ ------ ------ ------ + C : 0.000000 + H : 1.061474 0.000000 + H : 1.061474 1.836724 0.000000 + H : 1.061474 1.836724 1.836723 0.000000 + Cl : 2.316801 2.590767 2.590767 2.590767 0.000000 + Cl : 2.448659 2.625354 2.625354 2.625354 4.765460 0.000000 + + + Max interatomic separation is 4.7655 Angstrom ( 9.0054 Bohr) + between atoms 6 and 5, "Cl " and "Cl ". + + Min HX interatomic separation is 1.0615 Angstrom ( 2.0059 Bohr) + + Min YX interatomic separation is 2.3168 Angstrom ( 4.3781 Bohr) + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: H C 1.061474 + bond distance: H C 1.061474 + bond distance: H C 1.061474 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: H C H 119.806 + bond angle: H C H 119.806 + bond angle: H C H 119.806 + + + + + Moments of inertia (u*A**2) : + 398.809262 -0.000000 0.000000 + -0.000000 398.809260 0.000000 + 0.000000 0.000000 3.399951 + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 3.399951 -0.000000 -0.000000 1.000000 + IB 398.809260 0.000002 1.000000 0.000000 + IC 398.809262 1.000000 -0.000002 0.000000 + + + Rotational constants + -------------------- + + A B C + + 148643.0197 1267.2198 1267.2198 MHz + 4.958197 0.042270 0.042270 cm-1 + + +@ Nuclear repulsion energy : 107.967250983069 Hartree + + + Orbital exponents and contraction coefficients + ---------------------------------------------- + + + C 1s 1 71.616837 0.1543 0.0000 + seg. cont. 2 13.045096 0.5353 0.0000 + 3 3.530512 0.4446 0.0000 + 4 2.941249 0.0000 -0.1000 + 5 0.683483 0.0000 0.3995 + 6 0.222290 0.0000 0.7001 + + C 2px 7 2.941249 0.1559 + seg. cont. 8 0.683483 0.6077 + 9 0.222290 0.3920 + + C 2py 10 2.941249 0.1559 + seg. cont. 11 0.683483 0.6077 + 12 0.222290 0.3920 + + C 2pz 13 2.941249 0.1559 + seg. cont. 14 0.683483 0.6077 + 15 0.222290 0.3920 + + H 1s 16 3.425251 0.1543 + seg. cont. 17 0.623914 0.5353 + 18 0.168855 0.4446 + + H 1s 19 3.425251 0.1543 + seg. cont. 20 0.623914 0.5353 + 21 0.168855 0.4446 + + H 1s 22 3.425251 0.1543 + seg. cont. 23 0.623914 0.5353 + 24 0.168855 0.4446 + + Cl 1s 25 601.345500 0.1543 0.0000 0.0000 + seg. cont. 26 109.535800 0.5353 0.0000 0.0000 + 27 29.644810 0.4446 0.0000 0.0000 + 28 38.960430 0.0000 -0.1000 0.0000 + 29 9.053550 0.0000 0.3995 0.0000 + 30 2.944501 0.0000 0.7001 0.0000 + 31 2.129386 0.0000 0.0000 -0.2196 + 32 0.594093 0.0000 0.0000 0.2256 + 33 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 34 38.960430 0.1559 0.0000 + seg. cont. 35 9.053550 0.6077 0.0000 + 36 2.944501 0.3920 0.0000 + 37 2.129386 0.0000 0.0106 + 38 0.594093 0.0000 0.5952 + 39 0.232524 0.0000 0.4620 + + Cl 2py 40 38.960430 0.1559 0.0000 + seg. cont. 41 9.053550 0.6077 0.0000 + 42 2.944501 0.3920 0.0000 + 43 2.129386 0.0000 0.0106 + 44 0.594093 0.0000 0.5952 + 45 0.232524 0.0000 0.4620 + + Cl 2pz 46 38.960430 0.1559 0.0000 + seg. cont. 47 9.053550 0.6077 0.0000 + 48 2.944501 0.3920 0.0000 + 49 2.129386 0.0000 0.0106 + 50 0.594093 0.0000 0.5952 + 51 0.232524 0.0000 0.4620 + + Cl 1s 52 601.345500 0.1543 0.0000 0.0000 + seg. cont. 53 109.535800 0.5353 0.0000 0.0000 + 54 29.644810 0.4446 0.0000 0.0000 + 55 38.960430 0.0000 -0.1000 0.0000 + 56 9.053550 0.0000 0.3995 0.0000 + 57 2.944501 0.0000 0.7001 0.0000 + 58 2.129386 0.0000 0.0000 -0.2196 + 59 0.594093 0.0000 0.0000 0.2256 + 60 0.232524 0.0000 0.0000 0.9004 + + Cl 2px 61 38.960430 0.1559 0.0000 + seg. cont. 62 9.053550 0.6077 0.0000 + 63 2.944501 0.3920 0.0000 + 64 2.129386 0.0000 0.0106 + 65 0.594093 0.0000 0.5952 + 66 0.232524 0.0000 0.4620 + + Cl 2py 67 38.960430 0.1559 0.0000 + seg. cont. 68 9.053550 0.6077 0.0000 + 69 2.944501 0.3920 0.0000 + 70 2.129386 0.0000 0.0106 + 71 0.594093 0.0000 0.5952 + 72 0.232524 0.0000 0.4620 + + Cl 2pz 73 38.960430 0.1559 0.0000 + seg. cont. 74 9.053550 0.6077 0.0000 + 75 2.944501 0.3920 0.0000 + 76 2.129386 0.0000 0.0106 + 77 0.594093 0.0000 0.5952 + 78 0.232524 0.0000 0.4620 + + + Contracted Orbitals + ------------------- + + 1 C 1s 1 2 3 + 2 C 1s 4 5 6 + 3 C 2px 7 8 9 + 4 C 2py 10 11 12 + 5 C 2pz 13 14 15 + 6 H 1s 16 17 18 + 7 H 1s 19 20 21 + 8 H 1s 22 23 24 + 9 Cl 1s 25 26 27 + 10 Cl 1s 28 29 30 + 11 Cl 1s 31 32 33 + 12 Cl 2px 34 35 36 + 13 Cl 2py 40 41 42 + 14 Cl 2pz 46 47 48 + 15 Cl 2px 37 38 39 + 16 Cl 2py 43 44 45 + 17 Cl 2pz 49 50 51 + 18 Cl 1s 52 53 54 + 19 Cl 1s 55 56 57 + 20 Cl 1s 58 59 60 + 21 Cl 2px 61 62 63 + 22 Cl 2py 67 68 69 + 23 Cl 2pz 73 74 75 + 24 Cl 2px 64 65 66 + 25 Cl 2py 70 71 72 + 26 Cl 2pz 76 77 78 + + + + + Orbital exponents and normalized contraction coefficients + --------------------------------------------------------- + + + C 1s 1 71.616837 2.7078 0.0000 + seg. cont. 2 13.045096 2.6189 0.0000 + 3 3.530512 0.8162 0.0000 + 4 2.941249 0.0000 -0.1600 + 5 0.683483 0.0000 0.2140 + 6 0.222290 0.0000 0.1615 + + C 2px 7 2.941249 0.8560 + seg. cont. 8 0.683483 0.5383 + 9 0.222290 0.0853 + + C 2py 10 2.941249 0.8560 + seg. cont. 11 0.683483 0.5383 + 12 0.222290 0.0853 + + C 2pz 13 2.941249 0.8560 + seg. cont. 14 0.683483 0.5383 + 15 0.222290 0.0853 + + H 1s 16 3.425251 0.2769 + seg. cont. 17 0.623914 0.2678 + 18 0.168855 0.0835 + + H 1s 19 3.425251 0.2769 + seg. cont. 20 0.623914 0.2678 + 21 0.168855 0.0835 + + H 1s 22 3.425251 0.2769 + seg. cont. 23 0.623914 0.2678 + 24 0.168855 0.0835 + + Cl 1s 25 601.345500 13.3567 0.0000 0.0000 + seg. cont. 26 109.535800 12.9180 0.0000 0.0000 + 27 29.644810 4.0260 0.0000 0.0000 + 28 38.960430 0.0000 -1.1111 0.0000 + 29 9.053550 0.0000 1.4861 0.0000 + 30 2.944501 0.0000 1.1216 0.0000 + 31 2.129386 0.0000 0.0000 -0.2759 + 32 0.594093 0.0000 0.0000 0.1088 + 33 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 34 38.960430 21.6327 0.0000 + seg. cont. 35 9.053550 13.6032 0.0000 + 36 2.944501 2.1550 0.0000 + 37 2.129386 0.0000 0.0388 + 38 0.594093 0.0000 0.4425 + 39 0.232524 0.0000 0.1063 + + Cl 2py 40 38.960430 21.6327 0.0000 + seg. cont. 41 9.053550 13.6032 0.0000 + 42 2.944501 2.1550 0.0000 + 43 2.129386 0.0000 0.0388 + 44 0.594093 0.0000 0.4425 + 45 0.232524 0.0000 0.1063 + + Cl 2pz 46 38.960430 21.6327 0.0000 + seg. cont. 47 9.053550 13.6032 0.0000 + 48 2.944501 2.1550 0.0000 + 49 2.129386 0.0000 0.0388 + 50 0.594093 0.0000 0.4425 + 51 0.232524 0.0000 0.1063 + + Cl 1s 52 601.345500 13.3567 0.0000 0.0000 + seg. cont. 53 109.535800 12.9180 0.0000 0.0000 + 54 29.644810 4.0260 0.0000 0.0000 + 55 38.960430 0.0000 -1.1111 0.0000 + 56 9.053550 0.0000 1.4861 0.0000 + 57 2.944501 0.0000 1.1216 0.0000 + 58 2.129386 0.0000 0.0000 -0.2759 + 59 0.594093 0.0000 0.0000 0.1088 + 60 0.232524 0.0000 0.0000 0.2149 + + Cl 2px 61 38.960430 21.6327 0.0000 + seg. cont. 62 9.053550 13.6032 0.0000 + 63 2.944501 2.1550 0.0000 + 64 2.129386 0.0000 0.0388 + 65 0.594093 0.0000 0.4425 + 66 0.232524 0.0000 0.1063 + + Cl 2py 67 38.960430 21.6327 0.0000 + seg. cont. 68 9.053550 13.6032 0.0000 + 69 2.944501 2.1550 0.0000 + 70 2.129386 0.0000 0.0388 + 71 0.594093 0.0000 0.4425 + 72 0.232524 0.0000 0.1063 + + Cl 2pz 73 38.960430 21.6327 0.0000 + seg. cont. 74 9.053550 13.6032 0.0000 + 75 2.944501 2.1550 0.0000 + 76 2.129386 0.0000 0.0388 + 77 0.594093 0.0000 0.4425 + 78 0.232524 0.0000 0.1063 + + + Copy of .mol input + ------------------ + + - as modified by symmetry addition module + +-------------------------------------------------------------------------------- +BASIS +STO-3G +--- +--- +ATOMTYPES=3 GENERATORS=0 +Charge=6.0 Atoms=1 + C 0.00000000000000 0.00000000000000 -0.10571837839622 +Charge=1.0 Atoms=3 + H -0.21178826996659 -1.99270395111420 -0.01690013308605 + H 1.83162605302825 0.81293981146480 -0.01690036253712 + H -1.61983843033304 1.17976770076657 -0.01689992412163 +Charge=17.0 Atoms=2 +Cl 0.00000000000000 0.00000000000000 -4.48383736368462 +Cl 0.00000000000000 0.00000000000000 4.52157716862715 +-------------------------------------------------------------------------------- + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + *************************************************************************************** + ****************** Output from **INTEGRALS input processing (HERMIT) ****************** + *************************************************************************************** + + + - Using defaults, no **INTEGRALS input found + + Default print level: 1 + + Calculation of one- and two-electron Hamiltonian integrals. + + Center of mass (bohr): -0.000000007678 0.000000042243 0.000000000000 + Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 + Gauge origin (bohr): -0.000000007678 0.000000042243 0.000000000000 + Dipole origin (bohr): -0.000000007678 0.000000042243 0.000000000000 + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + + Nuclear contribution to dipole moments + -------------------------------------- + + au Debye C m (/(10**-30) + + x -0.00000032 -0.00000081 -0.00000269 + y 0.00000174 0.00000443 0.00001479 + z -0.04343401 -0.11039822 -0.36824884 + + + + Threshold for neglecting two-electron integrals: 1.00D-12 + HERMIT - Number of two-electron integrals written: 26707 ( 43.2% ) + HERMIT - Megabytes written: 0.309 + + Total CPU time used in HERMIT: 0.05 seconds + Total wall time used in HERMIT: 0.05 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: T + Using EHT model: F + Number of Huckel orbitals each symmetry: 36 + + EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, + which normally is better than Extended Huckel Theory. + Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) + + Huckel EWMO eigenvalues for symmetry : 1 + -104.883918 -104.883913 -11.349073 -10.608151 -10.607758 + -8.072323 -8.072228 -8.072207 -8.072207 -8.072204 + -8.072204 -1.438570 -1.119937 -1.001890 -0.715847 + -0.715846 -0.577834 -0.505054 -0.505054 -0.475867 + -0.475867 -0.451286 -0.280946 -0.132915 -0.107763 + -0.107763 -0.055548 -0.055548 -0.055496 -0.055496 + -0.055417 -0.055417 -0.054535 -0.054535 -0.053708 + -0.052433 + +HUCDRV: reduced number of huckel orbitals in sym 1 from 36 to 26 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium + + Title lines from ".mol" input file: + --- + --- + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + +@ Restricted, one open shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option + + Wave function specification + ============================ +@ Wave function type --- HF --- +@ Number of closed shell electrons 42 +@ Number of electrons in active shells 1 +@ Total charge of the molecule 0 + +@ Spin multiplicity and 2 M_S 2 1 +@ Total number of symmetries 1 (point group: C1 ) +@ Reference state symmetry 1 (irrep name : A ) + + Orbital specifications + ====================== +@ Abelian symmetry species All | 1 +@ | A + --- | --- +@ Occupied SCF orbitals 21 | 21 +@ Open shell SCF orbitals 1 | 1 +@ Secondary orbitals 4 | 4 +@ Total number of orbitals 26 | 26 +@ Number of basis functions 26 | 26 + + Optimization information + ======================== +@ Number of configurations 1 +@ Number of orbital rotations 109 + ------------------------------------------ +@ Total number of variables 110 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + + *********************************************** + ***** DIIS acceleration of SCF iterations ***** + *********************************************** + + C1-DIIS algorithm; max error vectors = 8 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- +@ 1 -948.043260602 1.06244D+00 -9.48D+02 1 + Virial theorem: -V/T = 2.017301 +@ MULPOP C 0.73; H -0.08; H -0.08; H -0.08; Cl -0.24; Cl -0.26; + 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 + and singly occupied orbital energies shifted by -1.00D-01 + ----------------------------------------------------------------------------- +@ 2 -948.140196426 1.81254D-01 -9.69D-02 2 + Virial theorem: -V/T = 2.017152 +@ MULPOP C -0.19; H 0.15; H 0.15; H 0.15; Cl -0.17; Cl -0.10; + 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 + and singly occupied orbital energies shifted by -2.50D-02 + ----------------------------------------------------------------------------- +@ 3 -948.150181350 8.23435D-02 -9.98D-03 3 + Virial theorem: -V/T = 2.017109 +@ MULPOP C -0.06; H 0.14; H 0.14; H 0.14; Cl -0.25; Cl -0.11; + 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 4 -948.158225675 5.83732D-02 -8.04D-03 4 + Virial theorem: -V/T = 2.017054 +@ MULPOP C -0.08; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.06; + 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 + and singly occupied orbital energies shifted by -1.25D-02 + ----------------------------------------------------------------------------- +@ 5 -948.162283127 2.44115D-02 -4.06D-03 5 + Virial theorem: -V/T = 2.017031 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.34; Cl -0.02; + 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 6 -948.161703989 2.37791D-02 5.79D-04 6 + Virial theorem: -V/T = 2.017053 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.31; Cl -0.05; + 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 + and singly occupied orbital energies shifted by -6.25D-03 + ----------------------------------------------------------------------------- +@ 7 -948.162370340 6.22883D-03 -6.66D-04 7 + Virial theorem: -V/T = 2.017049 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.03; + ----------------------------------------------------------------------------- +@ 8 -948.162414640 1.16077D-03 -4.43D-05 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 9 -948.162416251 1.26085D-04 -1.61D-06 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 10 -948.162416263 5.04774D-05 -1.16D-08 8 + Virial theorem: -V/T = 2.017047 +@ MULPOP C -0.09; H 0.15; H 0.15; H 0.15; Cl -0.33; Cl -0.02; + ----------------------------------------------------------------------------- +@ 11 -948.162416266 3.20028D-06 -3.09D-09 8 + +@ *** DIIS converged in 11 iterations ! +@ Converged SCF energy, gradient: -948.162416265938 3.20D-06 + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Orbital energy analysis for an open-shell system. + Orbital energies are not uniquely defined for open-shell systems + here is used block diagonalization of the FD=FC+FV Fock matrix. + NOTE that Koopmans' theorem is not fulfilled for this case. + + Number of electrons : 42 + Orbital occupations : 21 + + Sym Hartree-Fock orbital energies + +1 A -103.75658520 -103.58737381 -11.17494535 -10.43924839 -10.28144048 + -7.88376139 -7.87764124 -7.87764124 -7.72477728 -7.72052911 + -7.72052911 -1.02907048 -0.97464483 -0.88684537 -0.64712517 + -0.64712474 -0.45074519 -0.45074519 -0.36896697 -0.34370051 + -0.34370051 -0.23988221 0.15902029 0.58866019 0.68361343 + 0.68361454 + + E(LUMO) : 0.15902029 au (symmetry 1) + - E(HOMO) : -0.34370051 au (symmetry 1) + ------------------------------------------ + gap : 0.50272080 au + +and E(SOMO) : -0.23988221 au (symmetry 1) + + NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS + + Largest off-diagonal Fock matrix element is 3.04D-02 + + --- Writing SIRIFC interface file + +Calculating AOSUPINT + (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-12 ) + + CPU and wall time for SCF : 0.763 0.047 + + + .-----------------------------------. + | --- Final results from SIRIUS --- | + `-----------------------------------' + + +@ Spin multiplicity: 2 +@ Spatial symmetry: 1 ( irrep A in C1 ) +@ Total charge of molecule: 0 + +@ Final HF energy: -948.162416265938 +@ Nuclear repulsion: 107.967250983069 +@ Electronic energy: -1056.129667249008 + +@ Final gradient norm: 0.000003200280 + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium + +File label for MO orbitals: 19Jun25 FOCKDIIS + + (Only coefficients > 0.0100 are printed.) + + Molecular orbitals for symmetry species 1 (A ) + ------------------------------------------------ + + Orbital 1 2 3 4 5 6 7 + 1 C :1s 0.0000 0.0000 0.9925 -0.0008 0.0009 0.0008 0.0000 + 2 C :1s -0.0001 -0.0001 0.0346 0.0015 -0.0023 -0.0028 -0.0000 + 9 Cl :1s 0.0000 -0.9945 0.0001 -0.0001 -0.3772 -0.0000 0.0000 + 10 Cl :1s 0.0000 -0.0157 -0.0002 0.0002 1.0539 0.0000 -0.0000 + 11 Cl :1s -0.0000 0.0016 -0.0015 0.0001 0.0415 -0.0002 0.0000 + 18 Cl :1s -0.9945 -0.0000 0.0001 0.3773 -0.0001 0.0004 0.0000 + 19 Cl :1s -0.0157 0.0000 -0.0002 -1.0541 0.0002 -0.0013 -0.0000 + 20 Cl :1s 0.0016 -0.0000 -0.0011 -0.0407 -0.0001 0.0007 0.0000 + 21 Cl :2px 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.1844 + 22 Cl :2py 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.9729 + 23 Cl :2pz 0.0000 -0.0000 -0.0002 0.0009 -0.0000 -0.9894 -0.0000 + 25 Cl :2py -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0382 + 26 Cl :2pz -0.0000 0.0000 0.0015 0.0007 0.0002 -0.0422 -0.0000 + + Orbital 8 9 10 11 12 13 14 + 1 C :1s -0.0000 0.0009 0.0000 0.0000 0.1346 0.1464 0.1110 + 2 C :1s 0.0000 -0.0039 -0.0000 -0.0000 -0.3937 -0.4348 -0.3327 + 5 C :2pz 0.0000 0.0047 0.0000 0.0000 -0.0277 0.0277 -0.0757 + 6 H :1s 0.0001 -0.0002 -0.0006 0.0002 -0.1145 -0.1267 -0.1098 + 7 H :1s 0.0006 -0.0002 0.0004 0.0004 -0.1145 -0.1267 -0.1098 + 8 H :1s -0.0006 -0.0002 0.0001 -0.0006 -0.1145 -0.1267 -0.1098 + 9 Cl :1s -0.0000 0.0023 0.0000 0.0000 -0.0153 -0.0388 0.0775 + 10 Cl :1s 0.0000 -0.0064 -0.0000 -0.0000 0.0508 0.1279 -0.2542 + 11 Cl :1s -0.0000 0.0012 0.0000 0.0000 -0.1683 -0.4366 0.9028 + 12 Cl :2px -0.0000 0.0000 -0.3866 -0.9115 0.0000 0.0000 0.0000 + 13 Cl :2py 0.0000 0.0000 -0.9115 0.3866 -0.0000 0.0000 0.0000 + 14 Cl :2pz -0.0000 0.9894 0.0000 0.0000 0.0099 0.0178 0.0003 + 15 Cl :2px -0.0000 0.0000 -0.0154 -0.0364 -0.0000 -0.0000 -0.0000 + 16 Cl :2py 0.0000 0.0000 -0.0364 0.0154 0.0000 -0.0000 -0.0000 + 17 Cl :2pz -0.0000 0.0421 0.0000 0.0000 -0.0288 -0.0554 0.0023 + 18 Cl :1s -0.0000 -0.0000 0.0000 -0.0000 -0.0665 0.0560 0.0164 + 19 Cl :1s 0.0000 0.0000 -0.0000 0.0000 0.2188 -0.1836 -0.0534 + 20 Cl :1s -0.0000 -0.0002 -0.0000 -0.0000 -0.7632 0.6565 0.1981 + 21 Cl :2px -0.9729 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 + 22 Cl :2py 0.1844 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 + 24 Cl :2px -0.0382 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + 26 Cl :2pz 0.0000 0.0002 -0.0000 -0.0000 0.0282 0.0019 0.0208 + + Orbital 15 16 17 18 19 20 21 + 3 C :2px -0.1430 -0.5682 0.0319 -0.0602 -0.0000 0.0318 0.0471 + 4 C :2py -0.5682 0.1430 0.0602 0.0319 -0.0000 0.0471 -0.0318 + 5 C :2pz 0.0000 0.0000 0.0000 -0.0000 -0.4957 0.0000 0.0000 + 6 H :1s 0.4476 -0.0634 -0.0440 -0.0177 -0.0460 -0.0421 0.0223 + 7 H :1s -0.2787 -0.3559 0.0373 -0.0293 -0.0460 0.0403 0.0253 + 8 H :1s -0.1689 0.4193 0.0067 0.0470 -0.0460 0.0017 -0.0476 + 9 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 -0.0103 -0.0000 0.0000 + 10 Cl :1s -0.0000 0.0000 0.0000 0.0000 0.0330 0.0000 -0.0000 + 11 Cl :1s 0.0000 -0.0000 -0.0000 -0.0000 -0.1365 -0.0000 0.0000 + 12 Cl :2px 0.0041 0.0163 -0.0034 0.0064 0.0000 0.1548 0.2296 + 13 Cl :2py 0.0163 -0.0041 -0.0064 -0.0034 0.0000 0.2296 -0.1548 + 14 Cl :2pz 0.0000 0.0000 0.0000 -0.0000 -0.2142 0.0000 0.0000 + 15 Cl :2px -0.0141 -0.0559 0.0124 -0.0234 -0.0000 -0.5737 -0.8510 + 16 Cl :2py -0.0559 0.0141 0.0234 0.0124 -0.0000 -0.8510 0.5737 + 17 Cl :2pz -0.0000 -0.0000 -0.0000 0.0000 0.7770 -0.0000 -0.0000 + 19 Cl :1s -0.0000 0.0000 0.0000 -0.0000 -0.0201 0.0000 0.0000 + 20 Cl :1s 0.0000 -0.0000 -0.0000 0.0000 0.0862 -0.0000 -0.0000 + 21 Cl :2px 0.0056 0.0220 0.1293 -0.2437 0.0000 0.0035 0.0051 + 22 Cl :2py 0.0220 -0.0056 0.2437 0.1293 0.0000 0.0051 -0.0035 + 23 Cl :2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0534 -0.0000 0.0000 + 24 Cl :2px -0.0198 -0.0786 -0.4803 0.9050 -0.0000 -0.0131 -0.0194 + 25 Cl :2py -0.0786 0.0198 -0.9050 -0.4803 -0.0000 -0.0194 0.0131 + 26 Cl :2pz 0.0000 -0.0000 0.0000 0.0000 0.1866 0.0000 -0.0000 + + Orbital 22 23 24 25 26 + 1 C :1s -0.0266 0.0222 -0.2285 -0.0000 0.0000 + 2 C :1s 0.0767 -0.0733 1.4818 0.0000 -0.0000 + 3 C :2px -0.0000 0.0000 -0.0000 1.1065 -0.3160 + 4 C :2py 0.0000 0.0000 -0.0000 -0.3159 -1.1065 + 5 C :2pz 0.0388 0.9053 0.0603 0.0000 -0.0000 + 6 H :1s 0.0563 -0.0283 -0.7666 -0.1809 -1.0395 + 7 H :1s 0.0563 -0.0283 -0.7666 -0.8098 0.6764 + 8 H :1s 0.0563 -0.0283 -0.7666 0.9907 0.3631 + 9 Cl :1s -0.0011 0.0113 -0.0015 -0.0000 0.0000 + 10 Cl :1s 0.0036 -0.0353 0.0051 0.0000 -0.0000 + 11 Cl :1s -0.0143 0.1637 -0.0177 -0.0000 0.0000 + 14 Cl :2pz 0.0737 -0.1679 0.0194 0.0000 -0.0000 + 17 Cl :2pz -0.2727 0.6456 -0.0760 -0.0000 0.0000 + 19 Cl :1s -0.0008 0.0207 0.0022 0.0000 0.0000 + 20 Cl :1s -0.0008 -0.0965 -0.0036 -0.0000 -0.0000 + 23 Cl :2pz -0.2711 -0.0553 -0.0090 -0.0000 0.0000 + 24 Cl :2px 0.0000 -0.0000 -0.0000 0.0117 -0.0033 + 25 Cl :2py 0.0000 -0.0000 -0.0000 -0.0033 -0.0117 + 26 Cl :2pz 1.0003 0.2209 0.0345 0.0000 -0.0000 + + Total CPU time used in SIRIUS : 0.95 seconds + Total wall time used in SIRIUS : 0.06 seconds + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Total CPU time used in DALTON: 1.01 seconds + Total wall time used in DALTON: 0.12 seconds + + + Date and time (Linux) : Thu Jun 19 22:32:33 2025 + Host name : osmium diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 4970306..f876eab 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -120,6 +120,8 @@ regressions: - loc_entry: DALTON/DALTON-2016/huge_neg_polar_freq.out - loc_entry: DALTON/DALTON-2016/huge_neg_polar_stat.out - loc_entry: DALTON/DALTON-2018/dft_properties_nosym_H2O_cc-pVDZ.out + - loc_entry: DALTON/DALTON-2018/irc_point_nosym.out + - loc_entry: DALTON/DALTON-2018/irc_point_sym.out - loc_entry: DALTON/DALTON-2018/tdhf_2000.out - loc_entry: DALTON/DALTON-2018/tdhf_2000_sym.out - loc_entry: DALTON/DALTON-2018/tdhf_normal.out From 3a62c743550a5504b0e8be3001869fbeaee8c775 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Thu, 19 Jun 2025 22:40:27 -0400 Subject: [PATCH 2/3] ORCA: pre-4.1 calculations don't print rotational constants This is necessary now that OrcaIRTest looks for rotational constants. --- regressionfiles.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/regressionfiles.yaml b/regressionfiles.yaml index f876eab..b1724a6 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -757,7 +757,7 @@ regressions: - OrcaGeoOptTest_norotconsts - loc_entry: ORCA/ORCA4.0/dvb_ir.out tests: - - OrcaIRTest + - OrcaIRTest_norotconsts - loc_entry: ORCA/ORCA4.0/dvb_raman.out tests: - OrcaRamanTest From 0602bdc2b20b9e10a987b30e83ab35c785d51eaf Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Thu, 19 Jun 2025 22:45:54 -0400 Subject: [PATCH 3/3] DALTON: specify DALTON-specific SP test ...that is needed for more precise rotational constants. --- regressionfiles.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/regressionfiles.yaml b/regressionfiles.yaml index b1724a6..935db82 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -92,7 +92,7 @@ regressions: - DALTONTDTest_noetsecs - loc_entry: DALTON/DALTON-2013/sp_b3lyp_dvb.out tests: - - GenericSPTest + - DALTONSPTest - loc_entry: DALTON/DALTON-2013/td_b3lyp_dvb.out - loc_entry: DALTON/DALTON-2015/Trp_polar_response.out tests: