************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( 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 Dalton2017.alpha (2017), 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, University of Trieste, Italy (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) 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) 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 (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, 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) 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) 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) : Sat Jan 25 18:01:01 2020 Host name : nazare021.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.45740753 Isotope 1 6 : 0.00000000 0.00000000 -1.94259247 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9425924672 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4574075328 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.194437 0.000000 1.000000 0.000000 IC 22.194437 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22770.53 MHz ( 0.759543 cm-1) @ Nuclear repulsion energy : 14.117647058824 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 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) z 0.00370546 0.00941834 0.03141619 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673056 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.29 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 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 -20.681356 -11.338967 -1.339136 -0.796680 -0.545386 -0.303374 Huckel EWMO eigenvalues for symmetry : 2 -0.638440 -0.384660 Huckel EWMO eigenvalues for symmetry : 3 -0.638440 -0.384660 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 18:01:02 2020 Host name : nazare021.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 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-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -112.082846680 2.46D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.989437 @ MULPOP C 1.21; O -1.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.530454247 4.17D+00 5.52D-01 5 1 1 0 Virial theorem: -V/T = 2.026373 @ MULPOP C -0.99; O 0.99; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.364890722 8.70D-01 -8.34D-01 5 1 1 0 Virial theorem: -V/T = 2.014670 @ MULPOP C 0.11; O -0.11; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.413380652 1.10D-01 -4.85D-02 5 1 1 0 Virial theorem: -V/T = 2.008505 @ MULPOP C 0.43; O -0.43; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.417926337 1.13D-01 -4.55D-03 5 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 2.008169 @ MULPOP C 0.47; O -0.47; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.421143148 9.30D-02 -3.22D-03 5 1 1 0 Virial theorem: -V/T = 2.008154 @ MULPOP C 0.47; O -0.47; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.430524005 6.52D-02 -9.38D-03 5 1 1 0 Virial theorem: -V/T = 2.007085 @ MULPOP C 0.42; O -0.42; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.430586178 3.85D-02 -6.22D-05 5 1 1 0 Virial theorem: -V/T = 2.006983 @ MULPOP C 0.45; O -0.45; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -112.431085566 1.98D-02 -4.99D-04 5 1 1 0 Virial theorem: -V/T = 2.006468 @ MULPOP C 0.43; O -0.43; 9 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 10 -112.431135638 1.86D-03 -5.01D-05 5 1 1 0 Virial theorem: -V/T = 2.006558 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 11 -112.431136665 2.56D-04 -1.03D-06 5 1 1 0 Virial theorem: -V/T = 2.006536 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 12 -112.431136672 9.87D-05 -6.88D-09 5 1 1 0 Virial theorem: -V/T = 2.006537 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 13 -112.431136674 5.04D-05 -1.54D-09 5 1 1 0 Virial theorem: -V/T = 2.006536 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 14 -112.431136674 1.07D-05 -3.91D-10 5 1 1 0 Virial theorem: -V/T = 2.006536 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 15 -112.431136674 3.09D-07 -2.07D-11 5 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -112.431136674015 3.09D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.61767205 -11.52985810 -1.21698520 -0.81205430 -0.47986741 0.12890882 0.17963533 0.28371967 0.48265609 0.53879573 0.70852175 0.77939661 0.84143141 1.12865786 1.28102470 1.57103776 1.67194197 1.86155748 1.89961068 1.90405562 2.03378661 2.19735231 2.38595219 3.15776971 3.50286431 2 B1 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371 0.94672882 1.43705419 1.72017089 1.80994515 1.96133149 2.22532488 2.32094986 3.48394567 3.59656561 3.92561146 4.15130870 4.45137330 4.99216886 5.54108563 6.07471595 6.12097317 3 B2 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371 0.94672882 1.43705419 1.72017089 1.80994515 1.96133149 2.22532488 2.32094986 3.48394567 3.59656561 3.92561146 4.15130870 4.45137330 4.99216886 5.54108563 6.07471595 6.12097317 4 A2 0.53879573 1.28102470 1.67194197 1.89961068 3.50286431 3.73294261 4.19115160 4.95651324 5.11175596 6.16089793 7.30673271 9.38935552 9.39880058 11.54926031 12.18357135 21.36045665 E(LUMO) : -0.02411795 au (symmetry 2) - E(HOMO) : -0.47512981 au (symmetry 3) ------------------------------------------ gap : 0.45101186 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.962 1.026 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.431136674015 @ Nuclear repulsion: 14.117647058824 @ Electronic energy: -126.548783732839 @ Final gradient norm: 0.000000308635 Date and time (Linux) : Sat Jan 25 18:01:03 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0019 -0.0029 0.0037 -0.0024 -0.0017 0.0121 2 C :s 0.0002 0.0050 0.2016 -0.9738 -0.1352 0.3471 -0.2329 3 C :s 0.0004 0.0064 -0.0080 -0.0130 0.0122 0.2511 -1.3108 4 C :s -0.0011 -0.0155 0.0053 -0.0364 -0.0049 0.0594 -0.2077 5 C :s 0.0000 -0.0055 -0.0144 0.1064 -0.1110 -0.5417 6.0199 6 C :pz 0.0001 0.0126 0.1091 0.0744 0.7951 0.5086 0.2780 7 C :pz 0.0004 -0.0070 0.0059 -0.0067 -0.0073 0.1591 -0.1669 8 C :pz -0.0016 -0.0074 -0.0308 0.0017 0.0047 -0.7244 0.8217 9 C :pz -0.0000 -0.0031 -0.0143 0.0019 -0.0631 0.9509 0.0502 10 C :dxx -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227 11 C :dyy -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227 12 C :dzz 0.0001 -0.0015 0.0011 -0.0042 -0.0002 0.0024 0.0195 13 C :dxx 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777 14 C :dyy 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777 15 C :dzz -0.0006 0.0070 0.0061 0.0093 0.0221 -0.0148 -0.2831 16 C :dxx 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178 17 C :dyy 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178 18 C :dzz -0.0002 0.0015 0.0019 -0.0076 0.0167 0.2224 -0.8973 22 C :fxxz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803 23 C :fyyz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803 24 C :fzzz 0.0001 0.0006 0.0043 -0.0012 -0.0021 0.0837 -0.0791 26 C :g500 -0.0001 -0.0006 0.0010 -0.0019 0.0004 -0.0055 0.0119 27 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109 29 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109 31 O :s 1.0016 0.0000 -0.0066 -0.0002 -0.0026 -0.0055 -0.0058 32 O :s 0.0053 0.0002 0.9157 0.2677 -0.1713 -0.2189 -0.1545 33 O :s 0.0004 -0.0001 0.0054 0.0052 0.0051 0.0532 0.0606 34 O :s -0.0034 -0.0001 -0.0103 -0.0013 0.0040 0.1903 0.1775 35 O :s -0.0020 0.0000 0.0001 0.0377 -0.1257 -1.1278 -1.0352 36 O :pz -0.0080 0.0002 -0.0192 0.1825 -0.5114 0.6079 0.1265 37 O :pz 0.0052 -0.0012 0.0028 -0.0037 -0.0023 0.1130 0.1358 38 O :pz 0.0019 0.0030 -0.0163 -0.0004 0.0338 -0.4619 -0.5467 39 O :pz 0.0017 0.0001 0.0018 -0.0067 -0.0312 0.6346 0.4083 46 O :dxx 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863 47 O :dyy 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863 48 O :dzz 0.0007 -0.0005 0.0036 -0.0071 0.0227 0.0545 0.0626 52 O :fxxz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565 53 O :fyyz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565 54 O :fzzz 0.0001 -0.0002 0.0007 0.0013 -0.0070 0.0554 0.0639 Orbital 8 9 10 11 12 13 14 1 C :s -0.0006 0.0091 0.0000 -0.0298 0.0583 -0.0212 0.0247 2 C :s 0.1623 0.0316 0.0000 -0.2799 0.8139 -0.2675 0.2370 3 C :s 0.2070 0.1104 -0.0000 0.7063 -3.1570 1.0769 -1.1900 4 C :s 0.4357 -0.7833 -0.0000 -0.4962 2.6125 -1.7955 1.5197 5 C :s -2.3092 0.4730 -0.0000 0.5702 8.4260 0.8321 0.1118 6 C :pz 0.5753 0.0112 0.0000 -0.0674 -0.0954 0.7749 0.8163 7 C :pz -0.7877 0.5095 0.0000 -0.7318 -0.2892 1.0866 3.7381 8 C :pz 3.5816 -2.2017 -0.0000 3.5205 1.4071 -4.7066 -15.4664 9 C :pz -2.5087 0.1736 -0.0000 0.9112 1.0969 2.2405 0.0519 10 C :dxx 0.0112 0.0195 -0.1999 0.0318 0.0136 -0.1107 0.1047 11 C :dyy 0.0112 0.0195 0.1999 0.0318 0.0136 -0.1107 0.1047 12 C :dzz -0.0190 -0.0628 -0.0000 -0.0720 0.1107 0.1683 -0.2118 13 C :dxx -0.0328 -0.0965 1.0326 -0.0528 -0.4740 0.7057 -0.7275 14 C :dyy -0.0328 -0.0965 -1.0326 -0.0528 -0.4740 0.7057 -0.7275 15 C :dzz 0.1465 0.3337 0.0000 0.4529 -0.9801 -0.7290 0.9575 16 C :dxx 0.2854 0.0604 -0.6519 0.4770 -2.0800 0.0094 -0.2071 17 C :dyy 0.2854 0.0604 0.6519 0.4770 -2.0800 0.0094 -0.2071 18 C :dzz 0.0224 -0.6179 -0.0000 0.5463 -1.3510 1.5754 -1.8343 19 C :fxxz -0.0210 0.0059 -0.0004 -0.0142 -0.0065 0.0322 0.0745 20 C :fyyz -0.0210 0.0059 0.0004 -0.0142 -0.0065 0.0322 0.0745 21 C :fzzz -0.0180 0.0144 -0.0000 -0.0230 -0.0105 0.0236 0.0682 22 C :fxxz -0.3641 0.2321 0.0006 -0.3392 -0.1412 0.5159 1.5991 23 C :fyyz -0.3641 0.2321 -0.0006 -0.3392 -0.1412 0.5159 1.5991 24 C :fzzz -0.3880 0.1640 0.0000 -0.2978 -0.1196 0.5530 1.6518 25 C :g500 0.0058 0.0104 -0.0963 0.0165 -0.0041 -0.0479 0.0474 26 C :g500 0.0116 0.0208 -0.0000 0.0329 -0.0083 -0.0959 0.0947 27 C :g500 -0.0025 -0.0143 -0.0955 -0.0189 0.0356 0.0325 -0.0556 28 C :g500 0.0058 0.0104 0.0963 0.0165 -0.0041 -0.0479 0.0474 29 C :g500 -0.0025 -0.0143 0.0955 -0.0189 0.0356 0.0325 -0.0556 30 C :g500 -0.0100 -0.0312 -0.0000 -0.0313 0.0417 0.0823 -0.1009 31 O :s 0.0224 -0.0773 -0.0000 -0.0859 -0.0520 -0.0524 0.0237 32 O :s 0.0907 -0.0508 -0.0000 -0.1014 -0.0527 -0.1414 0.1388 33 O :s -0.2535 0.8233 -0.0000 0.9747 0.6136 0.5909 -0.1671 34 O :s -0.4517 -0.0131 -0.0000 1.3906 1.0126 1.1325 -0.8264 35 O :s 2.8489 -2.4856 0.0000 -7.8836 -5.5542 -6.5922 4.8803 36 O :pz 0.3436 0.3715 -0.0000 -0.4303 -0.0114 0.2689 -0.2920 37 O :pz -0.1163 -0.5030 0.0000 0.9131 0.1717 -0.2638 0.5104 38 O :pz 0.4839 2.1348 -0.0000 -3.5064 -0.7304 0.9244 -1.9714 39 O :pz -0.5554 -1.6621 -0.0000 3.0418 1.0641 1.1420 -1.5597 40 O :dxx -0.0094 0.0294 -0.0032 0.0337 0.0194 0.0193 -0.0051 41 O :dyy -0.0094 0.0294 0.0032 0.0337 0.0194 0.0193 -0.0051 42 O :dzz -0.0061 0.0284 -0.0000 0.0339 0.0249 0.0232 -0.0164 43 O :dxx -0.0169 0.0625 0.0085 0.0596 0.0447 0.0393 -0.0164 44 O :dyy -0.0169 0.0625 -0.0085 0.0596 0.0447 0.0393 -0.0164 45 O :dzz -0.0227 0.0552 -0.0000 0.0865 0.0359 0.0412 0.0193 46 O :dxx -0.2835 0.5337 -0.0201 0.9921 0.6370 0.6571 -0.3126 47 O :dyy -0.2835 0.5337 0.0201 0.9921 0.6370 0.6571 -0.3126 48 O :dzz -0.2083 0.7166 -0.0000 0.8670 0.5780 0.5520 -0.2650 49 O :fxxz -0.0028 -0.0154 0.0007 0.0153 0.0057 -0.0009 0.0056 50 O :fyyz -0.0028 -0.0154 -0.0007 0.0153 0.0057 -0.0009 0.0056 51 O :fzzz -0.0011 -0.0114 0.0000 0.0124 0.0022 -0.0029 0.0031 52 O :fxxz -0.0429 -0.2364 -0.0016 0.3701 0.0701 -0.1020 0.1792 53 O :fyyz -0.0429 -0.2364 0.0016 0.3701 0.0701 -0.1020 0.1792 54 O :fzzz -0.0578 -0.2502 0.0000 0.3818 0.0850 -0.0925 0.2147 55 O :g500 -0.0030 0.0106 -0.0009 0.0108 0.0063 0.0061 -0.0004 56 O :g500 -0.0061 0.0211 -0.0000 0.0215 0.0126 0.0123 -0.0008 57 O :g500 -0.0061 0.0171 -0.0009 0.0234 0.0158 0.0149 -0.0067 58 O :g500 -0.0030 0.0106 0.0009 0.0108 0.0063 0.0061 -0.0004 59 O :g500 -0.0061 0.0171 0.0009 0.0234 0.0158 0.0149 -0.0067 60 O :g500 -0.0020 0.0071 -0.0000 0.0123 0.0091 0.0090 -0.0096 Orbital 15 13 C :dxx 0.0208 14 C :dyy -0.0208 16 C :dxx 0.0943 17 C :dyy -0.0943 19 C :fxxz 0.0128 20 C :fyyz -0.0128 22 C :fxxz -0.1023 23 C :fyyz 0.1023 40 O :dxx -0.0414 41 O :dyy 0.0414 43 O :dxx 0.1317 44 O :dyy -0.1317 46 O :dxx -0.5107 47 O :dyy 0.5107 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2144 -0.8123 0.5408 -0.0796 0.0660 1.2304 0.0036 2 C :px -0.0036 -0.0707 -1.0300 -0.1091 -0.0702 2.8788 -0.5314 3 C :px 0.0352 0.3656 4.7510 0.5281 0.3235 -12.1997 2.1257 4 C :px -0.0219 -0.3394 -2.0088 0.2434 -0.6390 1.3189 -0.0225 5 C :dxz -0.0025 0.0058 0.0202 -0.1876 -0.3525 0.0008 0.3767 6 C :dxz -0.0080 -0.0263 -0.0966 0.9524 1.8036 0.0063 -2.2194 7 C :dxz -0.0275 0.0240 0.0477 -0.5738 -1.3807 0.0355 0.9475 8 C :fxxx -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143 9 C :fxyy -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143 10 C :fxzz -0.0005 -0.0016 -0.0273 -0.0065 0.0012 0.0611 0.0036 11 C :fxxx -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888 12 C :fxyy -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888 13 C :fxzz -0.0090 -0.0355 -0.4880 -0.0483 -0.0386 1.3235 -0.4042 14 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855 15 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855 16 C :g500 -0.0006 0.0027 0.0095 -0.0902 -0.1662 -0.0007 0.1933 17 O :px -0.8976 0.3155 0.0299 0.6332 -0.2287 0.1291 0.1801 18 O :px -0.0060 0.0441 0.0355 -1.1227 0.7374 -0.1063 0.2172 19 O :px 0.0574 -0.1743 -0.1283 4.2971 -2.7972 0.4065 -0.8040 20 O :px -0.0673 0.1333 0.1522 -1.6046 1.6088 -0.2507 -0.4733 21 O :dxz 0.0017 0.0004 -0.0024 -0.0003 0.0067 0.0044 0.0606 22 O :dxz 0.0026 0.0037 0.0074 0.0028 0.0021 -0.0075 -0.1600 23 O :dxz 0.0142 0.0080 -0.0062 -0.0154 0.0001 0.0142 0.9986 24 O :fxxx -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046 25 O :fxyy -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046 26 O :fxzz -0.0013 0.0010 0.0006 -0.0178 0.0093 -0.0013 0.0020 27 O :fxxx -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960 28 O :fxyy -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960 29 O :fxzz -0.0097 0.0187 0.0137 -0.4763 0.3129 -0.0387 0.1039 Orbital 8 9 10 11 1 C :px -0.0043 0.0000 -0.0773 1.0319 2 C :px -0.1396 0.0000 -0.0337 -2.5270 3 C :px 0.6510 -0.0000 -0.0388 11.7036 4 C :px -0.0432 -0.0000 -0.3997 -1.3318 5 C :dxz -0.9748 0.0000 -0.5174 -0.0326 6 C :dxz 5.9277 -0.0000 3.1906 0.2270 7 C :dxz -1.0167 -0.0000 -0.8688 -0.0741 8 C :fxxx -0.0042 -0.0228 -0.0012 -0.0965 9 C :fxyy -0.0042 0.0685 -0.0012 -0.0965 10 C :fxzz -0.0034 0.0000 0.0268 -0.0989 11 C :fxxx -0.0716 0.2153 0.0837 -1.6863 12 C :fxyy -0.0716 -0.6460 0.0837 -1.6863 13 C :fxzz -0.0864 0.0000 -0.1596 -1.6930 14 C :g500 -0.5016 0.0001 -0.2636 -0.0176 15 C :g500 -0.5016 -0.0002 -0.2636 -0.0176 16 C :g500 -0.5063 0.0000 -0.2608 -0.0193 17 O :px -0.2698 0.0000 0.5576 0.0412 18 O :px -1.4784 -0.0000 3.4956 0.3095 19 O :px 5.5004 0.0000 -12.8602 -1.1111 20 O :px -0.4256 0.0000 1.7142 0.2033 21 O :dxz 0.0303 0.0000 -0.0013 -0.0069 22 O :dxz -0.0951 -0.0000 -0.0284 0.0332 23 O :dxz 0.3931 -0.0000 -0.2843 -0.0526 24 O :fxxx -0.0229 -0.0007 0.0546 0.0025 25 O :fxyy -0.0229 0.0020 0.0546 0.0025 26 O :fxzz -0.0274 -0.0000 0.0514 0.0047 27 O :fxxx -0.6387 0.0047 1.4651 0.1220 28 O :fxyy -0.6387 -0.0140 1.4651 0.1220 29 O :fxzz -0.5990 -0.0000 1.4946 0.0922 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2144 -0.8123 0.5408 0.0796 0.0660 1.2304 0.0036 2 C :py -0.0036 -0.0707 -1.0300 0.1091 -0.0702 2.8788 -0.5314 3 C :py 0.0352 0.3656 4.7510 -0.5281 0.3235 -12.1997 2.1257 4 C :py -0.0219 -0.3394 -2.0088 -0.2434 -0.6390 1.3189 -0.0225 5 C :dyz -0.0025 0.0058 0.0202 0.1876 -0.3525 0.0008 0.3767 6 C :dyz -0.0080 -0.0263 -0.0966 -0.9524 1.8036 0.0063 -2.2194 7 C :dyz -0.0275 0.0240 0.0477 0.5738 -1.3807 0.0355 0.9475 8 C :fxxy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143 9 C :fyyy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143 10 C :fyzz -0.0005 -0.0016 -0.0273 0.0065 0.0012 0.0611 0.0036 11 C :fxxy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888 12 C :fyyy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888 13 C :fyzz -0.0090 -0.0355 -0.4880 0.0483 -0.0386 1.3235 -0.4042 14 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855 15 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855 16 C :g500 -0.0006 0.0027 0.0095 0.0902 -0.1662 -0.0007 0.1933 17 O :py -0.8976 0.3155 0.0299 -0.6332 -0.2287 0.1291 0.1801 18 O :py -0.0060 0.0441 0.0355 1.1227 0.7374 -0.1063 0.2172 19 O :py 0.0574 -0.1743 -0.1283 -4.2971 -2.7972 0.4065 -0.8040 20 O :py -0.0673 0.1333 0.1522 1.6046 1.6088 -0.2507 -0.4733 21 O :dyz 0.0017 0.0004 -0.0024 0.0003 0.0067 0.0044 0.0606 22 O :dyz 0.0026 0.0037 0.0074 -0.0028 0.0021 -0.0075 -0.1600 23 O :dyz 0.0142 0.0080 -0.0062 0.0154 0.0001 0.0142 0.9986 24 O :fxxy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046 25 O :fyyy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046 26 O :fyzz -0.0013 0.0010 0.0006 0.0178 0.0093 -0.0013 0.0020 27 O :fxxy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960 28 O :fyyy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960 29 O :fyzz -0.0097 0.0187 0.0137 0.4763 0.3129 -0.0387 0.1039 Orbital 8 9 10 11 1 C :py -0.0043 -0.0000 -0.0773 1.0319 2 C :py -0.1396 0.0000 -0.0337 -2.5270 3 C :py 0.6510 0.0000 -0.0388 11.7036 4 C :py -0.0432 0.0000 -0.3997 -1.3318 5 C :dyz -0.9748 -0.0000 -0.5174 -0.0326 6 C :dyz 5.9277 0.0000 3.1906 0.2270 7 C :dyz -1.0167 -0.0000 -0.8688 -0.0741 8 C :fxxy -0.0042 0.0685 -0.0012 -0.0965 9 C :fyyy -0.0042 -0.0228 -0.0012 -0.0965 10 C :fyzz -0.0034 -0.0000 0.0268 -0.0989 11 C :fxxy -0.0716 -0.6460 0.0837 -1.6863 12 C :fyyy -0.0716 0.2153 0.0837 -1.6863 13 C :fyzz -0.0864 0.0000 -0.1596 -1.6930 14 C :g500 -0.5016 -0.0002 -0.2636 -0.0176 15 C :g500 -0.5016 0.0001 -0.2636 -0.0176 16 C :g500 -0.5063 0.0000 -0.2608 -0.0193 17 O :py -0.2698 0.0000 0.5576 0.0412 18 O :py -1.4784 0.0000 3.4956 0.3095 19 O :py 5.5004 0.0000 -12.8602 -1.1111 20 O :py -0.4256 0.0000 1.7142 0.2033 21 O :dyz 0.0303 0.0000 -0.0013 -0.0069 22 O :dyz -0.0951 -0.0000 -0.0284 0.0332 23 O :dyz 0.3931 -0.0000 -0.2843 -0.0526 24 O :fxxy -0.0229 0.0020 0.0546 0.0025 25 O :fyyy -0.0229 -0.0007 0.0546 0.0025 26 O :fyzz -0.0274 -0.0000 0.0514 0.0047 27 O :fxxy -0.6387 -0.0140 1.4651 0.1220 28 O :fyyy -0.6387 0.0047 1.4651 0.1220 29 O :fyzz -0.5990 -0.0000 1.4946 0.0922 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3998 0.0001 -1.1504 0.1295 0.6861 2.5900 0.2275 2 C :dxy 2.0651 -0.0416 6.9510 -0.7771 -3.1167 -11.7533 -1.0470 3 C :dxy -1.3038 -0.1886 -1.2394 0.2007 0.3543 1.0365 0.1897 4 C :fxyz -0.0008 -0.0255 -0.0099 -0.1042 0.0116 -0.0021 0.0174 5 C :fxyz 0.0012 0.2046 0.1002 1.0266 0.2127 -0.0614 0.0869 6 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137 7 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137 8 C :g500 -0.1910 0.0078 -0.5957 0.0640 0.2370 1.2675 0.0533 9 O :dxy -0.0063 0.0827 0.0001 -0.0167 0.0127 0.0063 0.0093 10 O :dxy 0.0169 -0.2634 0.0063 0.0267 -0.1348 -0.0689 1.0042 11 O :dxy -0.0401 1.0214 0.0659 -0.3779 0.0110 0.0158 -0.7531 12 O :fxyz 0.0013 0.0005 0.0031 0.0093 -0.0888 0.0260 -0.0067 13 O :fxyz -0.0032 -0.0090 -0.0246 -0.0798 0.9838 -0.2963 0.0581 14 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326 15 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326 16 O :g500 -0.0019 0.0174 0.0001 0.0008 0.0010 -0.0004 0.0357 Orbital 8 9 10 1 C :dxy -0.0000 0.0083 -0.0199 2 C :dxy 0.0000 -0.0305 0.1476 3 C :dxy -0.0000 0.0470 -0.0415 4 C :fxyz -0.0000 0.0758 1.1850 5 C :fxyz 0.0000 0.0317 -0.5803 6 C :g500 -0.2887 -0.1055 -0.0077 7 C :g500 0.2887 -0.1055 -0.0077 8 C :g500 -0.0000 0.6484 -0.0610 9 O :dxy -0.0000 0.0011 -0.0237 10 O :dxy 0.0000 0.1049 0.0430 11 O :dxy 0.0000 -0.1572 0.1126 13 O :fxyz 0.0000 0.2383 -0.1066 16 O :g500 0.0000 0.0276 -0.0265 Total CPU time used in SIRIUS : 3.06 seconds Total wall time used in SIRIUS : 1.05 seconds Date and time (Linux) : Sat Jan 25 18:01:03 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6177 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5299 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -112.8548281389562504 Iter. 1: Coupled cluster CC2 energy : -112.8525324706733102 Iter. 2: Coupled cluster CC2 energy : -112.8933095200113570 Iter. 3: Coupled cluster CC2 energy : -112.8951364487748066 Iter. 4: Coupled cluster CC2 energy : -112.7997503646376600 Iter. 5: Coupled cluster CC2 energy : -112.6816176286703950 Iter. 6: Coupled cluster CC2 energy : -112.4153942451301020 Iter. 7: Coupled cluster CC2 energy : -112.7802820661038226 Iter. 8: Coupled cluster CC2 energy : -112.5963761650739627 Iter. 9: Coupled cluster CC2 energy : -112.6745340697952287 Iter. 10: Coupled cluster CC2 energy : -112.7712472473928358 Iter. 11: Coupled cluster CC2 energy : -112.7254459120491106 Iter. 12: Coupled cluster CC2 energy : -112.7048978184520394 Iter. 13: Coupled cluster CC2 energy : -112.7373101241604871 Iter. 14: Coupled cluster CC2 energy : -112.8421221094252758 Iter. 15: Coupled cluster CC2 energy : -112.9036215655839328 Iter. 16: Coupled cluster CC2 energy : -112.8960639490922517 Iter. 17: Coupled cluster CC2 energy : -113.0143144900844590 Iter. 18: Coupled cluster CC2 energy : -112.9500958210405059 Iter. 19: Coupled cluster CC2 energy : -112.9975232225733777 Iter. 20: Coupled cluster CC2 energy : -113.0220028218817134 Iter. 21: Coupled cluster CC2 energy : -113.0869660386655084 Iter. 22: Coupled cluster CC2 energy : -113.0391950091548523 Iter. 23: Coupled cluster CC2 energy : -113.0604916131674855 Iter. 24: Coupled cluster CC2 energy : -113.0590812890532533 Iter. 25: Coupled cluster CC2 energy : -113.0604614534836969 Iter. 26: Coupled cluster CC2 energy : -113.0607715813509060 Iter. 27: Coupled cluster CC2 energy : -113.0610115570784586 Iter. 28: Coupled cluster CC2 energy : -113.0620769993204675 Iter. 29: Coupled cluster CC2 energy : -113.0620009338080081 Iter. 30: Coupled cluster CC2 energy : -113.0620034560401450 Iter. 31: Coupled cluster CC2 energy : -113.0619959798951442 Iter. 32: Coupled cluster CC2 energy : -113.0619991774755420 Iter. 33: Coupled cluster CC2 energy : -113.0619992158544846 Iter. 34: Coupled cluster CC2 energy : -113.0619996161180723 Iter. 35: Coupled cluster CC2 energy : -113.0619998167827305 Iter. 36: Coupled cluster CC2 energy : -113.0619998946266236 Iter. 37: Coupled cluster CC2 energy : -113.0619998812896085 Iter. 38: Coupled cluster CC2 energy : -113.0619999191961256 Iter. 39: Coupled cluster CC2 energy : -113.0619999346814524 Iter. 40: Coupled cluster CC2 energy : -113.0619999518150252 Iter. 41: Coupled cluster CC2 energy : -113.0619999467101451 CC2 energy converged to within 0.10D-07 is -113.061999946710 Final 2-norm of the CC vector function: 2.61816265D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4311366740 Total MP2 energy: -112.8548281390 Total CC2 energy: -113.0619999467 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1747144365 4.7542216578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.887285510239295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4868 % Double Excitation Contribution : 28.5132 % ||T1||/||T2|| : 1.5834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.575470 | | 3 3 | 1 1 | 197 | | 0.575426 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.194006 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.327321 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.193988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9191 Printed all single excitations greater than 0.169100 Printed all double excitations greater than 0.106795 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1434827108 3.9043631712 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.918517235903806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5702 % Double Excitation Contribution (+/-): 3.4596 % / 0.9702 % ||T1||/||T2|| : 4.6448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.670974 | | 3 3 | 1 1 | 197 | | 0.670999 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.149842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042094 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284724433 6.2170514366 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.833527503388780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9569 % Double Excitation Contribution : 14.0431 % ||T1||/||T2|| : 2.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.136157 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.102779 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077626 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.119142 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.160707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.185426 Printed all double excitations greater than 0.074948 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1906636030 5.1882205552 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.871336343744360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1295 % Double Excitation Contribution (+/-): 1.0774 % / 2.7931 % ||T1||/||T2|| : 4.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.242984 | | 2 1 | 1 3 | 63 | | 0.919058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.056490 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.073828 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.044951 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.055216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284724433 6.2170514366 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.833527503388765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9569 % Double Excitation Contribution : 14.0431 % ||T1||/||T2|| : 2.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.160707 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.119142 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077626 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.136157 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.102779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.185426 Printed all double excitations greater than 0.074948 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1906636030 5.1882205552 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.871336343744346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1295 % Double Excitation Contribution (+/-): 1.0774 % / 2.7931 % ||T1||/||T2|| : 4.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.242984 | | 3 1 | 1 3 | 63 | | 0.919058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055216 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044951 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.073828 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.056490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1898010328 5.1647488266 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.872198913925459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3316 % Double Excitation Contribution : 20.6684 % ||T1||/||T2|| : 1.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.614099 | | 3 2 | 1 1 | 49 | | -0.613968 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.182697 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.182741 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.182697 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.182740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.178137 Printed all double excitations greater than 0.090925 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696526019 4.6164821328 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.892347344801593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4707 % Double Excitation Contribution (+/-): 0.6589 % / 4.8705 % ||T1||/||T2|| : 4.1334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.670362 | | 3 2 | 1 1 | 49 | | 0.670284 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.091152 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.083220 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.083201 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.091177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194392 Printed all double excitations greater than 0.047029 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -113.0619999467101451 Iter. 1: Coupled cluster CCSD energy : -112.6895546366967835 Iter. 2: Coupled cluster CCSD energy : -112.8851834884816583 Iter. 3: Coupled cluster CCSD energy : -112.9133911083671791 Iter. 4: Coupled cluster CCSD energy : -112.9014155432688113 Iter. 5: Coupled cluster CCSD energy : -112.8895398251521982 Iter. 6: Coupled cluster CCSD energy : -112.8843313895455935 Iter. 7: Coupled cluster CCSD energy : -112.8821542576288550 Iter. 8: Coupled cluster CCSD energy : -112.8817390124537212 Iter. 9: Coupled cluster CCSD energy : -112.8816472499277523 Iter. 10: Coupled cluster CCSD energy : -112.8817321509551022 Iter. 11: Coupled cluster CCSD energy : -112.8816945269002190 Iter. 12: Coupled cluster CCSD energy : -112.8817018408984438 Iter. 13: Coupled cluster CCSD energy : -112.8817241279543140 Iter. 14: Coupled cluster CCSD energy : -112.8817307562427317 Iter. 15: Coupled cluster CCSD energy : -112.8817357164625150 Iter. 16: Coupled cluster CCSD energy : -112.8817376832543999 Iter. 17: Coupled cluster CCSD energy : -112.8817374531618327 Iter. 18: Coupled cluster CCSD energy : -112.8817376044089116 Iter. 19: Coupled cluster CCSD energy : -112.8817374788335997 Iter. 20: Coupled cluster CCSD energy : -112.8817375008181330 Iter. 21: Coupled cluster CCSD energy : -112.8817374956820174 CCSD energy converged to within 0.10D-07 is -112.881737495682 Final 2-norm of the CC vector function: 1.64012805D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4311366740 Total RSTAR energy: -113.0619999467 Total CCSD energy: -112.8817374957 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605319568 4.3682967549 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.721205538866457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2356 % Double Excitation Contribution : 10.7644 % ||T1||/||T2|| : 2.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.352037 | | 2 2 | 1 1 | 166 | | 0.594329 | | 3 3 | 1 1 | 197 | | 0.593940 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.131238 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.153744 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.131152 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.066249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.188929 Printed all double excitations greater than 0.065618 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0419479167 1.1414608777 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.839789578998051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3440 % Double Excitation Contribution (+/-): 1.3204 % / 1.3357 % ||T1||/||T2|| : 6.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.678768 | | 3 3 | 1 1 | 197 | | 0.678782 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.041660 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.047475 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.041660 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.047476 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032595 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240189678 3.3747277834 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.757718527833717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1761 % Double Excitation Contribution : 9.8239 % ||T1||/||T2|| : 3.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.923517 | | 2 1 | 2 3 | 64 | | -0.203963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081815 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101002 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072352 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.170881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062686 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0889738736 2.4211022602 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.792763622043140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9583 % Double Excitation Contribution (+/-): 0.3163 % / 1.7253 % ||T1||/||T2|| : 6.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.945619 | | 2 1 | 2 3 | 64 | | -0.214137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051081 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.063500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028577 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1240189678 3.3747277834 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.757718527833703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1761 % Double Excitation Contribution : 9.8239 % ||T1||/||T2|| : 3.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.923517 | | 3 1 | 2 3 | 64 | | -0.203963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081815 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.170881 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072352 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.101002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0889738736 2.4211022602 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.792763622043140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9583 % Double Excitation Contribution (+/-): 0.3163 % / 1.7253 % ||T1||/||T2|| : 6.9267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.945619 | | 3 1 | 2 3 | 64 | | -0.214137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.063500 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.051081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028577 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0781345620 2.1261495870 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.803602933668884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6701 % Double Excitation Contribution : 12.3299 % ||T1||/||T2|| : 2.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.649525 | | 3 2 | 1 1 | 49 | | -0.649388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.090518 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.090537 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.126792 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.126824 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.126794 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.126825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.187265 Printed all double excitations greater than 0.070228 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0629509491 1.7129824624 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.818786546579020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7964 % Double Excitation Contribution (+/-): 0.4792 % / 2.7244 % ||T1||/||T2|| : 5.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.682282 | | 3 2 | 1 1 | 49 | | 0.682205 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.051898 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.051904 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.058419 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046984 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046977 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.058428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -112.8817374956820174 Iter. 1: Coupled cluster CC3 energy : -112.9636607197561204 Iter. 2: Coupled cluster CC3 energy : -112.9575931159394742 Iter. 3: Coupled cluster CC3 energy : -112.9914871115397546 Iter. 4: Coupled cluster CC3 energy : -113.0144836749222890 Iter. 5: Coupled cluster CC3 energy : -113.0101509100630182 Iter. 6: Coupled cluster CC3 energy : -113.0114133456270764 Iter. 7: Coupled cluster CC3 energy : -113.0112553895625069 Iter. 8: Coupled cluster CC3 energy : -113.0112665310341100 Iter. 9: Coupled cluster CC3 energy : -113.0112762246023692 Iter. 10: Coupled cluster CC3 energy : -113.0112496914482563 Iter. 11: Coupled cluster CC3 energy : -113.0112439060008853 Iter. 12: Coupled cluster CC3 energy : -113.0112329057667182 Iter. 13: Coupled cluster CC3 energy : -113.0112214066642622 Iter. 14: Coupled cluster CC3 energy : -113.0112170713262572 Iter. 15: Coupled cluster CC3 energy : -113.0112167946683286 Iter. 16: Coupled cluster CC3 energy : -113.0112167997817920 CC3 energy converged to within 0.10D-07 is -113.011216799782 Final 2-norm of the CC vector function: 1.01896804D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4311366740 Total RSTAR energy: -112.8817374957 Total CC3 energy: -113.0112167998 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 1 2.11764825D-01 1.91952417D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.21176483 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.01919524 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.93491496D-01 4.56850156D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.19349150 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.04568502 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.84968946D-01 5.43998965D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18496895 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05439990 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.83191191D-01 5.43286637D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18319119 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05432866 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82966306D-01 5.32651673D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18296631 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05326517 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82832165D-01 5.38239077D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18283217 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05382391 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82805808D-01 5.38800018D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18280581 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05388000 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82760843D-01 5.36036315D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18276084 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05360363 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82882245D-01 5.35046782D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18288224 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05350468 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82978769D-01 5.34032566D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18297877 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05340326 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82993525D-01 5.34250696D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18299353 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05342507 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82935112D-01 5.32494888D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18293511 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05324949 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.82989006D-01 5.33351189D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18298901 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05333512 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.83155879D-01 5.33765789D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18315588 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05337658 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.83150728D-01 5.33997264D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18315073 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05339973 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.83194958D-01 5.33650626D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18319496 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05336506 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.83166712D-01 5.34010020D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18316671 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.05340100 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.160532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475821410 4.0159143400 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.863634658829255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7650 % Double Excitation Contribution : 24.2350 % ||T1||/||T2|| : 1.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.602393 | | 3 3 | 1 1 | 197 | | -0.602408 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.269593 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.139360 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.269612 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.139368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.174086 Printed all double excitations greater than 0.098458 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148114 4.030394 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148091 4.029773 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.863125354156935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2207 % Double Excitation Contribution : 23.7793 % ||T1||/||T2|| : 1.7903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.604292 | | 3 3 | 1 1 | 197 | | -0.604289 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.266059 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.137882 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.266070 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.137888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.174609 Printed all double excitations greater than 0.097528 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.041948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1127830254 3.0689822364 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898433774386433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7771 % Double Excitation Contribution (+/-): 2.6748 % / 1.5481 % ||T1||/||T2|| : 4.7624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.665730 | | 3 3 | 1 1 | 197 | | 0.665735 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.049791 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.049792 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.127261 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.045554 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.045554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041099 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113313 3.083392 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113319 3.083563 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.897897933308428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1024 % Double Excitation Contribution (+/-): 3.3639 % / 1.5337 % ||T1||/||T2|| : 4.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.662915 | | 3 3 | 1 1 | 197 | | 0.662918 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.049506 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.049506 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.148296 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.050393 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.050393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044261 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.124019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663221125 4.5258549066 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.844894687256001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8216 % Double Excitation Contribution : 11.1784 % ||T1||/||T2|| : 2.8188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.923252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079500 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085311 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077777 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.130041 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.089943 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.100799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.188490 Printed all double excitations greater than 0.066868 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165522 4.504086 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165538 4.504511 Converged root to diff. -0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.845679074930828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6232 % Double Excitation Contribution : 11.3768 % ||T1||/||T2|| : 2.7910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.922268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.081134 | | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084982 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077771 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.132260 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.091867 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.101910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188280 Printed all double excitations greater than 0.067459 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.088974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298440298 3.5332357821 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.881372769986555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3964 % Double Excitation Contribution (+/-): 0.9929 % / 2.6107 % ||T1||/||T2|| : 5.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.246240 | | 2 1 | 1 3 | 63 | | 0.929268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.058535 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.074998 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.058901 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.041079 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.055724 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037966 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128928 3.508300 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128944 3.508741 Converged root to diff. -0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.882272922813854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2972 % Double Excitation Contribution (+/-): 1.0237 % / 2.6792 % ||T1||/||T2|| : 5.0997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.249183 | | 2 1 | 1 3 | 63 | | 0.928231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.059687 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.076461 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.059940 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.041964 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.056733 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038485 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.124019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663221125 4.5258549066 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.844894687256016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8216 % Double Excitation Contribution : 11.1784 % ||T1||/||T2|| : 2.8188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.923252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.089943 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085311 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.130041 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077777 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.079500 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.100799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.188490 Printed all double excitations greater than 0.066868 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165522 4.504086 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165538 4.504511 Converged root to diff. -0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.845679074930842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6232 % Double Excitation Contribution : 11.3768 % ||T1||/||T2|| : 2.7910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.922268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.091867 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084982 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132260 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077771 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.081134 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.101910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188280 Printed all double excitations greater than 0.067459 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.088974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298440298 3.5332357821 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.881372769986569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3964 % Double Excitation Contribution (+/-): 0.9929 % / 2.6107 % ||T1||/||T2|| : 5.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.246240 | | 3 1 | 1 3 | 63 | | 0.929268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.041079 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.074998 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.058901 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038524 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.058535 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.055724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196363 Printed all double excitations greater than 0.037966 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128928 3.508300 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128944 3.508741 Converged root to diff. -0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.882272922813868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2972 % Double Excitation Contribution (+/-): 1.0237 % / 2.6792 % ||T1||/||T2|| : 5.0997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.249183 | | 3 1 | 1 3 | 63 | | 0.928231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.041964 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.076461 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.059940 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039803 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.059687 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.056733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038485 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.078135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1490067865 4.0546809173 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.862210013282109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4302 % Double Excitation Contribution : 26.5698 % ||T1||/||T2|| : 1.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.593722 | | 3 2 | 1 1 | 49 | | -0.593603 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.214751 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.214799 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.214752 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.214800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.171383 Printed all double excitations greater than 0.103092 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147270 4.007416 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147321 4.008807 Converged root to diff. -0.000051 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.863895866996501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1572 % Double Excitation Contribution : 29.8428 % ||T1||/||T2|| : 1.5333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.579985 | | 3 2 | 1 1 | 49 | | -0.579872 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.231699 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.231749 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.231700 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.231750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.167520 Printed all double excitations greater than 0.109257 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.062951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1365960273 3.7169669796 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.874620772512387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5583 % Double Excitation Contribution (+/-): 0.3642 % / 6.0776 % ||T1||/||T2|| : 3.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.670318 | | 3 2 | 1 1 | 49 | | 0.670258 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.107208 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.083444 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.083435 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.107219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193451 Printed all double excitations greater than 0.050761 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136112 3.703787 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136119 3.703983 Converged root to diff. -0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.875097909796452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3721 % Double Excitation Contribution (+/-): 0.3549 % / 7.2730 % ||T1||/||T2|| : 3.4799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.665712 | | 3 2 | 1 1 | 49 | | 0.665661 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.119765 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.096552 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.096544 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.119776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192221 Printed all double excitations greater than 0.055237 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4311366740 Total MP2 energy: -112.8548281390 Total CC2 energy: -113.0619999467 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1747144 | 4.75422 | 38345.386 | 71.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1434827 | 3.90436 | 31490.815 | 95.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2284724 | 6.21705 | 50143.905 | 85.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1906636 | 5.18822 | 41845.824 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2284724 | 6.21705 | 50143.905 | 85.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1906636 | 5.18822 | 41845.824 | 96.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1898010 | 5.16475 | 41656.511 | 79.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1696526 | 4.61648 | 37234.442 | 94.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8872855102 1 ^3A1 -112.9185172359 1 ^1B1 -112.8335275034 1 ^3B1 -112.8713363437 1 ^1B2 -112.8335275034 1 ^3B2 -112.8713363437 1 ^1A2 -112.8721989139 1 ^3A2 -112.8923473448 Total SCF energy: -112.4311366740 Total RSTAR energy: -113.0619999467 Total CCSD energy: -112.8817374957 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1605320 | 4.36830 | 35232.692 | 89.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0419479 | 1.14146 | 9206.503 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1240190 | 3.37473 | 27219.017 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0889739 | 2.42110 | 19527.508 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1240190 | 3.37473 | 27219.017 | 90.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0889739 | 2.42110 | 19527.508 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.0781346 | 2.12615 | 17148.554 | 87.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0629509 | 1.71298 | 13816.136 | 96.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7212055389 1 ^3A1 -112.8397895790 1 ^1B1 -112.7577185278 1 ^3B1 -112.7927636220 1 ^1B2 -112.7577185278 1 ^3B2 -112.7927636220 1 ^1A2 -112.8036029337 1 ^3A2 -112.8187865466 Total SCF energy: -112.4311366740 Total RSTAR energy: -112.8817374957 Total CC3 energy: -113.0112167998 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1480914 | 4.02977 | 32502.315 | 76.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1133189 | 3.08356 | 24870.616 | 95.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1655377 | 4.50451 | 36331.331 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1289439 | 3.50874 | 28299.910 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1655377 | 4.50451 | 36331.331 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1289439 | 3.50874 | 28299.910 | 96.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1473209 | 4.00881 | 32333.207 | 70.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1361189 | 3.70398 | 29874.643 | 92.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8631253542 1 ^3A1 -112.8978979333 1 ^1B1 -112.8456790749 1 ^3B1 -112.8822729228 1 ^1B2 -112.8456790749 1 ^3B2 -112.8822729228 1 ^1A2 -112.8638958670 1 ^3A2 -112.8750979098 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16904.780 4244.137 Date and time (Linux) : Sat Jan 25 19:11:47 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 41 minutes 53 seconds Total wall time used in DALTON: 1 hour 10 minutes 46 seconds Date and time (Linux) : Sat Jan 25 19:11:47 2020 Host name : nazare021.cluster