************************************************************************ *************** 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) : Wed Jan 22 14:03:01 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 2.100 ******************************************************************* *********** 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 0.90016348 Isotope 1 6 : 0.00000000 0.00000000 -1.19983652 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 -1.1998365239 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.466909 0.000000 1.000000 0.000000 IC 8.466909 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 59688.73 MHz ( 1.991002 cm-1) @ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.41 seconds Total CPU time used in HERMIT: 4.72 seconds Total wall time used in HERMIT: 1.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** 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 -20.686325 -11.350468 -1.586215 -0.796010 -0.452965 -0.132918 Huckel EWMO eigenvalues for symmetry : 2 -0.720581 -0.302519 Huckel EWMO eigenvalues for symmetry : 3 -0.720581 -0.302519 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:03:02 2020 Host name : nazare050.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 -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 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -112.489123718 2.70D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.005871 @ MULPOP C 0.27; O -0.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.775834376 5.57D-01 -2.87D-01 5 1 1 0 Virial theorem: -V/T = 1.996894 @ MULPOP C 0.20; O -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.789212616 1.19D-01 -1.34D-02 5 1 1 0 Virial theorem: -V/T = 2.000338 @ MULPOP C 0.19; O -0.19; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.790459417 3.20D-02 -1.25D-03 5 1 1 0 Virial theorem: -V/T = 2.000652 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 5 -112.790524910 2.28D-02 -6.55D-05 5 1 1 0 Virial theorem: -V/T = 2.000312 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 6 -112.790547166 2.57D-03 -2.23D-05 5 1 1 0 Virial theorem: -V/T = 2.000509 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 7 -112.790547834 4.71D-04 -6.68D-07 5 1 1 0 Virial theorem: -V/T = 2.000509 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 8 -112.790547855 1.09D-04 -2.07D-08 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 9 -112.790547856 1.13D-05 -1.13D-09 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 10 -112.790547856 1.52D-06 -1.88D-11 5 1 1 0 Virial theorem: -V/T = 2.000511 @ MULPOP C 0.15; O -0.15; ----------------------------------------------------------------------------- @ 11 -112.790547856 3.27D-07 -2.84D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.790547856107 3.27D-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 -20.66417402 -11.35223087 -1.53327099 -0.80584479 -0.55264023 0.19644336 0.22479751 0.41279886 0.56295685 0.66630615 0.73057934 0.83710770 1.13472455 1.20374211 1.30441599 1.66855824 1.72970346 1.89140282 2.07984809 2.14432838 2.15189987 2.53915580 3.25279881 3.57531751 3.78922441 2 B1 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574 0.98362423 1.59651257 1.86952545 1.89377905 2.10822708 2.30104567 2.86963493 3.43488910 3.96142548 4.05391223 4.56988648 5.08325217 5.26459167 6.19677976 6.23886028 6.42943526 3 B2 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574 0.98362423 1.59651257 1.86952545 1.89377905 2.10822708 2.30104567 2.86963493 3.43488910 3.96142548 4.05391223 4.56988648 5.08325217 5.26459167 6.19677976 6.23886028 6.42943526 4 A2 0.56295685 1.30441599 1.72970346 2.15189987 3.78922441 3.89692159 4.20600203 5.05670177 6.10756664 6.30927183 7.42924216 9.27021308 10.54802404 11.84156609 12.16604239 21.72595408 E(LUMO) : 0.13070241 au (symmetry 3) - E(HOMO) : -0.55264023 au (symmetry 1) ------------------------------------------ gap : 0.68334264 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.512 0.949 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.790547856107 @ Nuclear repulsion: 22.857142857143 @ Electronic energy: -135.647690713250 @ Final gradient norm: 0.000000327293 Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 0.0001 1.0025 -0.0141 -0.0055 -0.0002 0.0100 0.0049 2 C :s 0.0004 0.0125 0.4465 0.5433 0.6058 -0.1488 -0.2806 3 C :s 0.0000 0.0024 0.0073 0.0146 -0.0313 -1.0372 -1.1113 4 C :s -0.0030 -0.0119 -0.1357 -0.0535 0.1304 1.3675 -1.8600 5 C :s -0.0002 -0.0059 -0.1065 -0.1423 0.2263 6.0435 2.5802 6 C :pz 0.0004 0.0154 0.3629 0.2160 -0.7163 0.1398 0.1531 7 C :pz -0.0009 -0.0077 -0.0147 -0.0048 0.0013 -0.1303 -0.0656 8 C :pz 0.0002 -0.0096 -0.1327 -0.0638 0.1630 1.7590 -1.0692 9 C :pz -0.0001 -0.0039 -0.0848 -0.0742 0.1126 1.6261 -2.1682 10 C :dxx -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295 11 C :dyy -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295 12 C :dzz 0.0002 -0.0011 0.0119 0.0083 -0.0047 0.0201 0.0121 13 C :dxx 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841 14 C :dyy 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841 15 C :dzz -0.0011 0.0034 -0.0015 -0.0003 -0.0130 -0.1791 -0.3089 16 C :dxx 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496 17 C :dyy 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496 18 C :dzz 0.0001 0.0004 0.0047 0.0084 -0.0029 -0.2552 -1.3385 21 C :fzzz 0.0000 0.0002 0.0028 0.0017 -0.0012 -0.0008 -0.0171 22 C :fxxz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074 23 C :fyyz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074 24 C :fzzz -0.0002 0.0004 0.0035 0.0013 -0.0055 -0.0435 -0.0685 25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103 26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0014 0.0041 0.0206 27 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166 28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103 29 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166 30 C :g500 0.0001 -0.0003 0.0020 0.0014 -0.0002 0.0106 -0.0024 31 O :s 1.0019 -0.0003 -0.0098 0.0011 -0.0007 -0.0334 0.0191 32 O :s 0.0084 0.0015 0.8147 -0.4530 -0.0743 -0.3313 0.1914 33 O :s 0.0003 -0.0003 0.0099 -0.0005 -0.0003 0.4249 -0.3185 34 O :s -0.0020 0.0001 -0.0463 -0.0509 0.0142 0.0496 0.1826 35 O :s -0.0037 0.0011 -0.1006 -0.1048 -0.0655 -5.9195 5.6778 36 O :pz -0.0091 -0.0012 -0.2517 -0.7548 0.3662 -0.0611 -0.0375 37 O :pz 0.0063 0.0006 0.0088 0.0025 -0.0018 -0.0730 0.1715 38 O :pz -0.0011 -0.0046 0.0162 0.0747 -0.0201 0.6082 -1.2012 39 O :pz 0.0022 -0.0002 0.0486 0.0599 0.0124 1.0470 -1.3563 40 O :dxx -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089 41 O :dyy -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089 43 O :dxx 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179 44 O :dyy 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179 45 O :dzz 0.0017 0.0001 0.0084 0.0126 -0.0070 0.0430 -0.0452 46 O :dxx 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846 47 O :dyy 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846 48 O :dzz 0.0010 0.0008 0.0159 0.0038 -0.0038 0.2489 -0.1087 52 O :fxxz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890 53 O :fyyz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890 54 O :fzzz 0.0003 0.0002 -0.0005 -0.0047 0.0025 -0.0181 0.0643 56 O :g500 -0.0003 -0.0000 0.0010 -0.0005 -0.0000 0.0103 -0.0084 Orbital 8 9 10 11 12 13 14 1 C :s 0.0046 -0.0000 0.0106 0.0042 -0.0526 0.0149 -0.0052 2 C :s 0.0972 -0.0000 -0.0634 0.1057 -0.8581 0.3968 -0.2317 3 C :s 0.2902 0.0000 -1.2256 -0.0481 3.7460 -1.1568 0.5441 4 C :s 6.1715 -0.0000 1.4129 3.1565 -0.2137 8.1775 9.9480 5 C :s -0.5890 -0.0000 4.2380 3.9759 -5.7664 2.0698 0.3678 6 C :pz 0.0677 -0.0000 -0.3102 0.1050 0.3527 0.7348 -1.0917 7 C :pz -1.1214 -0.0000 0.7416 -0.7583 -0.3649 -2.2078 -4.6328 8 C :pz 9.3570 0.0000 -2.2561 4.6601 3.8255 13.7108 26.7115 9 C :pz -0.1261 0.0000 2.1138 1.9102 1.0291 1.4266 0.5631 10 C :dxx 0.0057 -0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234 11 C :dyy 0.0057 0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234 12 C :dzz -0.0214 0.0000 0.0796 0.0147 -0.0405 0.0832 -0.0287 13 C :dxx -0.0650 1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282 14 C :dyy -0.0650 -1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282 15 C :dzz 0.5401 -0.0000 -0.4483 0.0947 0.9341 -0.5205 0.8015 16 C :dxx 0.4528 -0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877 17 C :dyy 0.4528 0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877 18 C :dzz 1.6904 0.0000 0.4945 0.3300 3.1227 3.0590 3.2703 19 C :fxxz -0.0261 0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929 20 C :fyyz -0.0261 -0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929 21 C :fzzz 0.0014 -0.0000 0.0227 -0.0051 0.0284 0.0009 -0.0308 22 C :fxxz -0.6717 -0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424 23 C :fyyz -0.6717 0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424 24 C :fzzz -0.5016 -0.0000 0.4614 -0.3495 -0.0788 -0.6018 -1.9537 25 C :g500 0.0037 -0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106 26 C :g500 0.0074 -0.0000 -0.0323 0.0041 -0.0362 -0.0432 0.0213 27 C :g500 -0.0173 -0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191 28 C :g500 0.0037 0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106 29 C :g500 -0.0173 0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191 30 C :g500 -0.0066 0.0000 0.0437 0.0017 -0.0026 0.0878 0.0061 31 O :s 0.0259 -0.0000 -0.0162 -0.1336 -0.0047 0.0142 0.0134 32 O :s 0.0095 -0.0000 0.2248 -0.1921 0.0434 -0.1284 0.2802 33 O :s 0.0764 0.0000 0.2800 1.7538 0.2915 0.0006 0.5036 34 O :s -1.5270 0.0000 -0.6648 2.4492 -0.4214 -2.5755 -1.6763 35 O :s -7.1706 -0.0000 -4.1706 -17.9674 -7.7815 -11.8101 -17.8346 36 O :pz -0.2246 0.0000 -0.2370 0.1057 -0.0921 0.7625 0.0484 37 O :pz -0.1109 0.0000 -0.3710 -0.0237 -0.3434 -1.1004 -0.4707 38 O :pz 1.5789 -0.0000 2.1047 0.4293 2.3142 6.7409 4.1107 39 O :pz 4.3412 0.0000 -0.6539 3.4103 2.1547 1.7308 5.5808 40 O :dxx -0.0038 -0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134 41 O :dyy -0.0038 0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134 42 O :dzz -0.0231 0.0000 0.0029 0.0502 -0.0118 -0.0158 -0.0365 43 O :dxx -0.0118 0.0015 0.0210 0.1164 0.0176 0.0034 0.0351 44 O :dyy -0.0118 -0.0015 0.0210 0.1164 0.0176 0.0034 0.0351 45 O :dzz 0.0717 -0.0000 0.0138 0.1626 0.0489 -0.0336 0.0648 46 O :dxx -0.0065 -0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422 47 O :dyy -0.0065 0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422 48 O :dzz -0.5971 0.0000 0.1820 1.5383 -0.0296 -0.0715 -0.5692 49 O :fxxz 0.0015 0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075 50 O :fyyz 0.0015 -0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075 51 O :fzzz 0.0011 0.0000 -0.0035 -0.0035 -0.0066 -0.0129 -0.0031 52 O :fxxz -0.0539 -0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595 53 O :fyyz -0.0539 0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595 54 O :fzzz 0.0207 0.0000 -0.1768 0.0000 -0.1429 -0.5437 -0.1296 55 O :g500 0.0020 -0.0011 0.0035 0.0199 0.0047 0.0020 0.0089 56 O :g500 0.0040 0.0000 0.0071 0.0397 0.0094 0.0039 0.0179 57 O :g500 -0.0096 -0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129 58 O :g500 0.0020 0.0011 0.0035 0.0199 0.0047 0.0020 0.0089 59 O :g500 -0.0096 0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129 60 O :g500 -0.0159 0.0000 -0.0003 0.0143 -0.0115 -0.0136 -0.0230 Orbital 15 10 C :dxx -0.0791 11 C :dyy 0.0791 13 C :dxx 0.4635 14 C :dyy -0.4635 16 C :dxx -0.3283 17 C :dyy 0.3283 22 C :fxxz 0.0530 23 C :fyyz -0.0530 25 C :g500 -0.0394 27 C :g500 -0.0475 28 C :g500 0.0394 29 C :g500 0.0475 40 O :dxx 0.0381 41 O :dyy -0.0381 43 O :dxx -0.1126 44 O :dyy 0.1126 46 O :dxx 0.5464 47 O :dyy -0.5464 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910 2 C :px 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378 3 C :px 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149 4 C :px 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966 5 C :dxz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214 6 C :dxz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061 7 C :dxz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680 8 C :fxxx -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 9 C :fxyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 10 C :fxzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410 11 C :fxxx -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 12 C :fxyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 13 C :fxzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897 14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417 17 O :px -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016 18 O :px 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935 19 O :px -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070 20 O :px 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229 21 O :dxz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688 22 O :dxz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575 23 O :dxz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381 24 O :fxxx -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 25 O :fxyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 26 O :fxzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023 27 O :fxxx 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 28 O :fxyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 29 O :fxzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363 30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326 Orbital 8 9 10 11 1 C :px 0.0000 0.1288 -0.0608 1.0006 2 C :px -0.0000 0.0292 0.1137 -2.5960 3 C :px 0.0000 0.1380 -0.2083 11.7968 4 C :px -0.0000 0.1028 0.5228 -1.2616 5 C :dxz -0.0000 -0.7375 0.4906 0.1374 6 C :dxz -0.0000 4.5746 -2.8645 -0.8298 7 C :dxz 0.0000 -1.0252 0.9159 0.1473 8 C :fxxx -0.0233 -0.0091 0.0098 -0.0943 9 C :fxyy 0.0700 -0.0091 0.0098 -0.0943 10 C :fxzz 0.0000 0.0049 -0.0312 -0.1115 11 C :fxxx 0.2136 -0.0550 -0.1378 -1.7171 12 C :fxyy -0.6407 -0.0550 -0.1378 -1.7171 13 C :fxzz 0.0000 -0.1391 0.7327 -1.7152 14 C :g500 0.0015 -0.3775 0.2412 0.0643 15 C :g500 -0.0045 -0.3775 0.2412 0.0643 16 C :g500 0.0000 -0.3992 0.2850 0.0539 17 O :px -0.0000 -0.6092 -0.2552 0.1032 18 O :px 0.0000 -3.0711 -2.0646 0.5719 19 O :px -0.0000 11.2274 6.9189 -1.8289 20 O :px -0.0000 -0.8427 -1.1798 0.1083 21 O :dxz 0.0000 0.0090 -0.0249 0.0002 22 O :dxz -0.0000 -0.0952 0.1164 0.0340 23 O :dxz 0.0000 0.2907 -0.1954 -0.2102 24 O :fxxx -0.0008 -0.0488 -0.0329 0.0085 25 O :fxyy 0.0025 -0.0488 -0.0329 0.0085 26 O :fxzz -0.0000 -0.0374 -0.0283 0.0017 27 O :fxxx 0.0095 -1.2882 -0.8450 0.2213 28 O :fxyy -0.0285 -1.2882 -0.8450 0.2213 29 O :fxzz 0.0000 -1.3032 -1.0146 0.2933 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910 2 C :py 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378 3 C :py 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149 4 C :py 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966 5 C :dyz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214 6 C :dyz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061 7 C :dyz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680 8 C :fxxy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 9 C :fyyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101 10 C :fyzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410 11 C :fxxy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 12 C :fyyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213 13 C :fyzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897 14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696 16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417 17 O :py -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016 18 O :py 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935 19 O :py -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070 20 O :py 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229 21 O :dyz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688 22 O :dyz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575 23 O :dyz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381 24 O :fxxy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 25 O :fyyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137 26 O :fyzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023 27 O :fxxy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 28 O :fyyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885 29 O :fyzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363 30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100 32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326 Orbital 8 9 10 11 1 C :py -0.0000 0.1288 -0.0608 1.0006 2 C :py 0.0000 0.0292 0.1137 -2.5960 3 C :py 0.0000 0.1380 -0.2083 11.7968 4 C :py -0.0000 0.1028 0.5228 -1.2616 5 C :dyz 0.0000 -0.7375 0.4906 0.1374 6 C :dyz 0.0000 4.5746 -2.8645 -0.8298 7 C :dyz 0.0000 -1.0252 0.9159 0.1473 8 C :fxxy 0.0700 -0.0091 0.0098 -0.0943 9 C :fyyy -0.0233 -0.0091 0.0098 -0.0943 10 C :fyzz 0.0000 0.0049 -0.0312 -0.1115 11 C :fxxy -0.6407 -0.0550 -0.1378 -1.7171 12 C :fyyy 0.2136 -0.0550 -0.1378 -1.7171 13 C :fyzz 0.0000 -0.1391 0.7327 -1.7152 14 C :g500 -0.0045 -0.3775 0.2412 0.0643 15 C :g500 0.0015 -0.3775 0.2412 0.0643 16 C :g500 0.0000 -0.3992 0.2850 0.0539 17 O :py -0.0000 -0.6092 -0.2552 0.1032 18 O :py 0.0000 -3.0711 -2.0646 0.5719 19 O :py -0.0000 11.2274 6.9189 -1.8289 20 O :py -0.0000 -0.8427 -1.1798 0.1083 21 O :dyz 0.0000 0.0090 -0.0249 0.0002 22 O :dyz -0.0000 -0.0952 0.1164 0.0340 23 O :dyz 0.0000 0.2907 -0.1954 -0.2102 24 O :fxxy 0.0025 -0.0488 -0.0329 0.0085 25 O :fyyy -0.0008 -0.0488 -0.0329 0.0085 26 O :fyzz 0.0000 -0.0374 -0.0283 0.0017 27 O :fxxy -0.0285 -1.2882 -0.8450 0.2213 28 O :fyyy 0.0095 -1.2882 -0.8450 0.2213 29 O :fyzz 0.0000 -1.3032 -1.0146 0.2933 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4069 -0.1581 1.1594 -0.0336 2.5687 -0.7916 -0.1943 2 C :dxy 2.1074 0.9271 -6.9677 0.2069 -11.6201 3.9915 1.1362 3 C :dxy -1.2981 -0.6567 1.1444 0.3323 1.0174 -0.3835 0.2201 4 C :fxyz 0.0013 -0.0145 -0.0099 -0.1131 -0.0012 -0.1091 0.0208 5 C :fxyz -0.0245 0.1059 0.0391 1.3263 0.0638 0.4874 0.5941 6 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938 7 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938 8 C :g500 -0.1981 -0.0950 0.6011 0.0208 1.2368 -0.4799 -0.0097 9 O :dxy -0.0080 0.0761 0.0151 -0.0114 0.0099 -0.0006 0.0242 10 O :dxy 0.0030 -0.2252 -0.0859 0.0435 -0.1612 -0.6034 0.7177 11 O :dxy -0.0372 1.0928 0.1760 -0.9591 0.0609 0.1181 -1.1417 12 O :fxyz 0.0011 -0.0006 0.0011 -0.0126 -0.0153 -0.0584 -0.0727 13 O :fxyz -0.0004 -0.0126 0.0404 0.0856 0.1783 0.8394 0.9723 14 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359 15 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359 16 O :g500 -0.0013 0.0174 0.0005 -0.0130 0.0025 -0.0062 0.0284 Orbital 8 9 10 1 C :dxy 0.0000 -0.3374 0.2549 2 C :dxy -0.0000 1.8980 -1.5685 3 C :dxy 0.0000 0.0733 0.1039 4 C :fxyz 0.0000 -0.5146 -1.0275 5 C :fxyz -0.0000 0.9537 0.2007 6 C :g500 -0.2883 -0.2871 0.2013 7 C :g500 0.2883 -0.2871 0.2013 8 C :g500 0.0000 0.6222 -0.1752 9 O :dxy 0.0000 -0.0610 0.0902 10 O :dxy -0.0000 0.0346 -0.0727 11 O :dxy 0.0000 -0.6720 0.0547 12 O :fxyz -0.0000 -0.0359 0.0625 13 O :fxyz -0.0000 0.8198 -0.5196 14 O :g500 -0.0068 -0.0310 0.0549 15 O :g500 0.0068 -0.0310 0.0549 16 O :g500 0.0000 -0.0816 -0.0478 Total CPU time used in SIRIUS : 2.61 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.2427736653456236 Iter. 1: Coupled cluster CC2 energy : -113.2422996898534393 Iter. 2: Coupled cluster CC2 energy : -113.2488614116440999 Iter. 3: Coupled cluster CC2 energy : -113.2508674510251865 Iter. 4: Coupled cluster CC2 energy : -113.2506935453365173 Iter. 5: Coupled cluster CC2 energy : -113.2506602123744557 Iter. 6: Coupled cluster CC2 energy : -113.2506685242313864 Iter. 7: Coupled cluster CC2 energy : -113.2506691233072615 Iter. 8: Coupled cluster CC2 energy : -113.2506688053439490 Iter. 9: Coupled cluster CC2 energy : -113.2506687840826345 Iter. 10: Coupled cluster CC2 energy : -113.2506687721638912 Iter. 11: Coupled cluster CC2 energy : -113.2506687691778922 CC2 energy converged to within 0.10D-07 is -113.250668769178 Final 2-norm of the CC vector function: 1.89365387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7905478561 Total MP2 energy: -113.2427736653 Total CC2 energy: -113.2506687692 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4063721023 11.0579474084 2 0.4695471578 12.7770281151 3 0.5046485434 13.7321854061 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.844296666858313 @@ 1 2 -112.781121611396969 @@ 1 3 -112.746020225754918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3771 % Double Excitation Contribution : 3.6229 % ||T1||/||T2|| : 5.1577 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 | 276 | | 0.639540 | | 2 2 | 2 1 | 277 | | 0.250313 | | 3 3 | 1 1 | 307 | | -0.639542 | | 3 3 | 2 1 | 308 | | -0.250305 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.057885 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.042807 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.057886 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.042806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3610 % Double Excitation Contribution : 4.6390 % ||T1||/||T2|| : 4.5339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.895749 | | 2 2 | 1 1 | 276 | | 0.236284 | | 3 3 | 1 1 | 307 | | 0.236283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.060101 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.044421 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.048680 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.058775 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.044422 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.048680 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.058775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1219 % Double Excitation Contribution : 3.8781 % ||T1||/||T2|| : 4.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.906797 | | 2 2 | 1 1 | 276 | | 0.201148 | | 3 3 | 1 1 | 307 | | 0.201148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.043427 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.061678 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.041751 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.044886 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.041750 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039386 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3367543037 9.1635507422 2 0.3677094428 10.0058829265 3 0.4452638938 12.1162468883 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.913914465484552 @@ 1 2 -112.882959326346864 @@ 1 3 -112.805404875404861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0904 % Double Excitation Contribution (+/-): 0.4313 % / 0.4783 % ||T1||/||T2|| : 10.4375 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 | 276 | | 0.632003 | | 2 2 | 2 1 | 277 | | 0.264836 | | 3 3 | 1 1 | 307 | | 0.631989 | | 3 3 | 2 1 | 308 | | 0.264827 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9672 % Double Excitation Contribution (+/-): 0.2283 % / 0.8045 % ||T1||/||T2|| : 9.7890 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 | 276 | | 0.639165 | | 2 2 | 2 1 | 277 | | 0.259591 | | 3 3 | 1 1 | 307 | | -0.639171 | | 3 3 | 2 1 | 308 | | -0.259586 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.044876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8562 % Double Excitation Contribution (+/-): 0.3498 % / 0.7940 % ||T1||/||T2|| : 9.2965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.929259 | | 1 1 | 2 5 | 222 | | 0.283846 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025705 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021390 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261837400 8.8759110709 2 0.5172471793 14.0750117274 3 0.5371549632 14.6167300842 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.924485029223305 @@ 2 2 -112.733421589879143 @@ 2 3 -112.713513805968148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0680 % Double Excitation Contribution : 3.9320 % ||T1||/||T2|| : 4.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.904652 | | 2 1 | 2 5 | 126 | | 0.292861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.049541 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.047188 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060667 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.042112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1486 % Double Excitation Contribution : 6.8514 % ||T1||/||T2|| : 3.6872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.805022 | | 2 1 | 2 4 | 95 | | 0.282423 | | 2 1 | 1 5 | 125 | | 0.277829 | | 2 1 | 2 5 | 126 | | -0.321955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066276 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.084702 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065472 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193027 Printed all double excitations greater than 0.052350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9535 % Double Excitation Contribution : 4.0465 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.372150 | | 2 1 | 1 5 | 125 | | -0.202202 | | 2 1 | 2 5 | 126 | | 0.856974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.047619 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046213 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.045300 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.055853 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.049607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040232 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430519785 6.6137807703 2 0.4632291214 12.6051056001 3 0.5213437005 14.1864837399 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.007616790665878 @@ 2 2 -112.787439647760024 @@ 2 3 -112.729325068672608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2794 % Double Excitation Contribution (+/-): 0.1934 % / 0.5273 % ||T1||/||T2|| : 11.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.902170 | | 2 1 | 2 5 | 126 | | 0.388927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.019315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0908 % Double Excitation Contribution (+/-): 0.5579 % / 1.3513 % ||T1||/||T2|| : 7.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.898723 | | 2 1 | 2 4 | 95 | | -0.367272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035640 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042297 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.037746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.3348 % / 0.8760 % ||T1||/||T2|| : 9.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.217967 | | 2 1 | 1 5 | 125 | | -0.378021 | | 2 1 | 2 5 | 126 | | 0.876316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.022105 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025067 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261837400 8.8759110709 2 0.5172471793 14.0750117274 3 0.5371549632 14.6167300842 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.924485029223305 @@ 3 2 -112.733421589879200 @@ 3 3 -112.713513805968390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0680 % Double Excitation Contribution : 3.9320 % ||T1||/||T2|| : 4.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.904652 | | 3 1 | 2 5 | 126 | | 0.292861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060667 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.047188 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.049541 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.042112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1486 % Double Excitation Contribution : 6.8514 % ||T1||/||T2|| : 3.6872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.805022 | | 3 1 | 2 4 | 95 | | 0.282423 | | 3 1 | 1 5 | 125 | | 0.277829 | | 3 1 | 2 5 | 126 | | -0.321955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076507 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065472 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.084702 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.066276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193027 Printed all double excitations greater than 0.052350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9535 % Double Excitation Contribution : 4.0465 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.372150 | | 3 1 | 1 5 | 125 | | -0.202202 | | 3 1 | 2 5 | 126 | | 0.856974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.055853 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046213 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.045300 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.047619 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.049607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040232 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430519785 6.6137807703 2 0.4632291214 12.6051056001 3 0.5213437005 14.1864837399 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.007616790665892 @@ 3 2 -112.787439647760024 @@ 3 3 -112.729325068672864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2794 % Double Excitation Contribution (+/-): 0.1934 % / 0.5273 % ||T1||/||T2|| : 11.7373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.902170 | | 3 1 | 2 5 | 126 | | 0.388927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.019315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0908 % Double Excitation Contribution (+/-): 0.5579 % / 1.3513 % ||T1||/||T2|| : 7.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.898723 | | 3 1 | 2 4 | 95 | | -0.367272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037746 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.042297 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7892 % Double Excitation Contribution (+/-): 0.3348 % / 0.8760 % ||T1||/||T2|| : 9.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.217967 | | 3 1 | 1 5 | 125 | | -0.378021 | | 3 1 | 2 5 | 126 | | 0.876316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.022105 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025067 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3949394083 10.7468479779 2 0.4063721668 11.0579491627 3 0.6443421965 17.5334430718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.855729360913244 @@ 4 2 -112.844296602391566 @@ 4 3 -112.606326572670667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2030 % Double Excitation Contribution : 3.7970 % ||T1||/||T2|| : 5.0336 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 | 112 | | -0.635935 | | 2 3 | 2 1 | 113 | | -0.252466 | | 3 2 | 1 1 | 81 | | 0.635949 | | 3 2 | 2 1 | 82 | | 0.252472 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.051403 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.051404 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.051404 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5754 % Double Excitation Contribution : 4.4246 % ||T1||/||T2|| : 4.6477 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 | 112 | | 0.636879 | | 2 3 | 2 1 | 113 | | 0.249271 | | 3 2 | 1 1 | 81 | | 0.636870 | | 3 2 | 2 1 | 82 | | 0.249267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.054726 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.054728 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.060561 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.060559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5912 % Double Excitation Contribution : 5.4088 % ||T1||/||T2|| : 4.1819 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 | 112 | | -0.247966 | | 2 3 | 2 1 | 113 | | 0.634143 | | 3 2 | 1 1 | 81 | | -0.247982 | | 3 2 | 2 1 | 82 | | 0.634183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.069577 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.064462 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.064458 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.069572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194516 Printed all double excitations greater than 0.046514 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3677090144 10.0058712694 2 0.3940942949 10.7238512747 3 0.6420913586 17.4721946558 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.882959754735978 @@ 4 2 -112.856574474233099 @@ 4 3 -112.608577410612639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9672 % Double Excitation Contribution (+/-): 0.2283 % / 0.8045 % ||T1||/||T2|| : 9.7889 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 | 112 | | 0.639166 | | 2 3 | 2 1 | 113 | | 0.259591 | | 3 2 | 1 1 | 81 | | 0.639167 | | 3 2 | 2 1 | 82 | | 0.259592 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020991 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020991 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.023890 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.023889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7161 % Double Excitation Contribution (+/-): 0.2620 % / 1.0219 % ||T1||/||T2|| : 8.7687 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 | 112 | | 0.644585 | | 2 3 | 2 1 | 113 | | 0.254447 | | 3 2 | 1 1 | 81 | | -0.644572 | | 3 2 | 2 1 | 82 | | -0.254445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.023080 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.023079 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028964 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2657 % Double Excitation Contribution (+/-): 0.4643 % / 1.2700 % ||T1||/||T2|| : 7.5273 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 | 112 | | -0.256032 | | 2 3 | 2 1 | 113 | | 0.644378 | | 3 2 | 1 1 | 81 | | -0.255985 | | 3 2 | 2 1 | 82 | | 0.644265 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.034115 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.031497 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.031504 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.034123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026338 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.2506687691778922 Iter. 1: Coupled cluster CCSD energy : -113.2341108688927562 Iter. 2: Coupled cluster CCSD energy : -113.2427026257573743 Iter. 3: Coupled cluster CCSD energy : -113.2448204780129402 Iter. 4: Coupled cluster CCSD energy : -113.2448498644204733 Iter. 5: Coupled cluster CCSD energy : -113.2448741083664032 Iter. 6: Coupled cluster CCSD energy : -113.2448563373087325 Iter. 7: Coupled cluster CCSD energy : -113.2448514010978755 Iter. 8: Coupled cluster CCSD energy : -113.2448501813751420 Iter. 9: Coupled cluster CCSD energy : -113.2448496972972123 Iter. 10: Coupled cluster CCSD energy : -113.2448496762574592 Iter. 11: Coupled cluster CCSD energy : -113.2448496093932135 Iter. 12: Coupled cluster CCSD energy : -113.2448496044077473 CCSD energy converged to within 0.10D-07 is -113.244849604408 Final 2-norm of the CC vector function: 1.53368660D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7905478561 Total RSTAR energy: -113.2506687692 Total CCSD energy: -113.2448496044 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 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 0.3895166796 10.5992880244 2 0.4714230109 12.8280726743 3 0.5051191342 13.7449908332 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.855332924820445 @@ 1 2 -112.773426593535646 @@ 1 3 -112.739730470180959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1896 % Double Excitation Contribution : 5.8104 % ||T1||/||T2|| : 4.0262 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 | 276 | | 0.628353 | | 2 2 | 2 1 | 277 | | 0.255126 | | 3 3 | 1 1 | 307 | | -0.628353 | | 3 3 | 2 1 | 308 | | -0.255126 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.072090 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.062638 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.072090 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5421 % Double Excitation Contribution : 6.4579 % ||T1||/||T2|| : 3.8059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.894007 | | 2 2 | 1 1 | 276 | | 0.221051 | | 3 3 | 1 1 | 307 | | 0.221051 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063239 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.060942 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.071559 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.060942 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.071559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3475 % Double Excitation Contribution : 5.6525 % ||T1||/||T2|| : 4.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.912822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055581 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.071998 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.058149 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.053129 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.053129 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.048417 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.048417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.194265 Printed all double excitations greater than 0.047550 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.3233569583 8.7989904291 2 0.3560109535 9.6875508399 3 0.4469592718 12.1623804716 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.921492646114444 @@ 1 2 -112.888838650861686 @@ 1 3 -112.797890332592090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.4253 % / 0.5871 % ||T1||/||T2|| : 9.8880 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 | 276 | | 0.630265 | | 2 2 | 2 1 | 277 | | 0.264936 | | 3 3 | 1 1 | 307 | | 0.630265 | | 3 3 | 2 1 | 308 | | 0.264936 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7999 % Double Excitation Contribution (+/-): 0.1741 % / 1.0260 % ||T1||/||T2|| : 9.0734 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 | 276 | | 0.636699 | | 2 2 | 2 1 | 277 | | 0.261527 | | 3 3 | 1 1 | 307 | | -0.636699 | | 3 3 | 2 1 | 308 | | -0.261527 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.049183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5504 % Double Excitation Contribution (+/-): 0.2803 % / 1.1693 % ||T1||/||T2|| : 8.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.929061 | | 1 1 | 2 5 | 222 | | 0.279512 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.027885 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032659 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.027885 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 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 0.3242526187 8.8233625885 2 0.5157543045 14.0343885382 3 0.5395343070 14.6814753224 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.920596985708158 @@ 2 2 -112.729095299889323 @@ 2 3 -112.705315297401953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6791 % Double Excitation Contribution : 5.3209 % ||T1||/||T2|| : 4.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.900192 | | 2 1 | 2 5 | 126 | | 0.294661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.074299 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.064652 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.054140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.194606 Printed all double excitations greater than 0.046134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2361 % Double Excitation Contribution : 10.7639 % ||T1||/||T2|| : 2.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.779731 | | 2 1 | 2 4 | 95 | | 0.271529 | | 2 1 | 1 5 | 125 | | 0.232824 | | 2 1 | 2 5 | 126 | | -0.358668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.162718 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.066974 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.086352 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.077954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.188930 Printed all double excitations greater than 0.065617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6394 % Double Excitation Contribution : 5.3606 % ||T1||/||T2|| : 4.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.386143 | | 2 1 | 1 5 | 125 | | -0.205980 | | 2 1 | 2 5 | 126 | | 0.832514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.052392 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.049384 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.060133 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.052419 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.066937 | | 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.048432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.2406386258 6.5481101019 2 0.4654352705 12.6651379712 3 0.5208834924 14.1739608395 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.004210978626219 @@ 2 2 -112.779414333880624 @@ 2 3 -112.723966112036848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0510 % Double Excitation Contribution (+/-): 0.1644 % / 0.7847 % ||T1||/||T2|| : 10.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898745 | | 2 1 | 2 5 | 126 | | 0.392936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.027201 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020370 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.020986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0695 % Double Excitation Contribution (+/-): 0.3585 % / 1.5720 % ||T1||/||T2|| : 7.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.894182 | | 2 1 | 2 4 | 95 | | -0.370159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036751 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036924 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3548 % Double Excitation Contribution (+/-): 0.2554 % / 1.3898 % ||T1||/||T2|| : 7.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.381965 | | 2 1 | 2 5 | 126 | | 0.879699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.047331 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025718 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025653 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 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 0.3242526187 8.8233625885 2 0.5157543045 14.0343885382 3 0.5395343070 14.6814753224 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.920596985708144 @@ 3 2 -112.729095299889295 @@ 3 3 -112.705315297401853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6791 % Double Excitation Contribution : 5.3209 % ||T1||/||T2|| : 4.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.900192 | | 3 1 | 2 5 | 126 | | 0.294661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064652 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.074299 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.054140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.194606 Printed all double excitations greater than 0.046134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2361 % Double Excitation Contribution : 10.7639 % ||T1||/||T2|| : 2.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.779731 | | 3 1 | 2 4 | 95 | | 0.271529 | | 3 1 | 1 5 | 125 | | 0.232824 | | 3 1 | 2 5 | 126 | | -0.358668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.086352 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.162718 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.066974 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.077954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.188930 Printed all double excitations greater than 0.065617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6394 % Double Excitation Contribution : 5.3606 % ||T1||/||T2|| : 4.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.386143 | | 3 1 | 1 5 | 125 | | -0.205980 | | 3 1 | 2 5 | 126 | | 0.832514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.052419 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.052392 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.049384 | | 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.048432 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.060133 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.066937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194566 Printed all double excitations greater than 0.046306 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 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 0.2406386258 6.5481101019 2 0.4654352705 12.6651379712 3 0.5208834924 14.1739608395 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.004210978626205 @@ 3 2 -112.779414333880624 @@ 3 3 -112.723966112036749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0510 % Double Excitation Contribution (+/-): 0.1644 % / 0.7847 % ||T1||/||T2|| : 10.2163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898745 | | 3 1 | 2 5 | 126 | | 0.392936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.027201 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020370 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.020986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0695 % Double Excitation Contribution (+/-): 0.3585 % / 1.5720 % ||T1||/||T2|| : 7.1274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.894182 | | 3 1 | 2 4 | 95 | | -0.370159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034706 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036924 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3548 % Double Excitation Contribution (+/-): 0.2554 % / 1.3898 % ||T1||/||T2|| : 7.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.381965 | | 3 1 | 2 5 | 126 | | 0.879699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025718 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.047331 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 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 0.3841404272 10.4529927561 2 0.3895164875 10.5992827985 3 0.6416860849 17.4611665982 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860709177170932 @@ 4 2 -112.855333116868493 @@ 4 3 -112.603163519514027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0520 % Double Excitation Contribution : 4.9480 % ||T1||/||T2|| : 4.3829 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 | 112 | | -0.629504 | | 2 3 | 2 1 | 113 | | -0.255489 | | 3 2 | 1 1 | 81 | | 0.629504 | | 3 2 | 2 1 | 82 | | 0.255489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.059785 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.059785 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.059785 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.059785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7926 % Double Excitation Contribution : 7.2074 % ||T1||/||T2|| : 3.5881 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 | 112 | | 0.623674 | | 2 3 | 2 1 | 113 | | 0.253231 | | 3 2 | 1 1 | 81 | | 0.623673 | | 3 2 | 2 1 | 82 | | 0.253231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078344 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.066797 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.066797 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076317 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192658 Printed all double excitations greater than 0.053693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5925 % Double Excitation Contribution : 6.4075 % ||T1||/||T2|| : 3.8219 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 | 112 | | -0.255639 | | 2 3 | 2 1 | 113 | | 0.625935 | | 3 2 | 1 1 | 81 | | -0.255644 | | 3 2 | 2 1 | 82 | | 0.625948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.069342 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.055642 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.055641 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.069340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193486 Printed all double excitations greater than 0.050626 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 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 0.3560127663 9.6876001668 2 0.3779890190 10.2856044237 3 0.6390097871 17.3883408314 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.888836838131496 @@ 4 2 -112.866860585387272 @@ 4 3 -112.605839817282003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7999 % Double Excitation Contribution (+/-): 0.1740 % / 1.0260 % ||T1||/||T2|| : 9.0734 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 | 112 | | 0.636681 | | 2 3 | 2 1 | 113 | | 0.261576 | | 3 2 | 1 1 | 81 | | 0.636681 | | 3 2 | 2 1 | 82 | | 0.261576 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028191 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.028191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1386 % Double Excitation Contribution (+/-): 0.1921 % / 1.6693 % ||T1||/||T2|| : 7.2610 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 | 112 | | 0.639863 | | 2 3 | 2 1 | 113 | | 0.258155 | | 3 2 | 1 1 | 81 | | -0.639863 | | 3 2 | 2 1 | 82 | | -0.258155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.040252 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036520 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.036520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1138 % Double Excitation Contribution (+/-): 0.2980 % / 1.5883 % ||T1||/||T2|| : 7.2122 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 | 112 | | -0.258584 | | 2 3 | 2 1 | 113 | | 0.641673 | | 3 2 | 1 1 | 81 | | -0.258549 | | 3 2 | 2 1 | 82 | | 0.641584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.034667 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.029768 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.029773 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027468 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.2448496044077473 Iter. 1: Coupled cluster CC3 energy : -113.2660419962717100 Iter. 2: Coupled cluster CC3 energy : -113.2647039413825354 Iter. 3: Coupled cluster CC3 energy : -113.2652935698757375 Iter. 4: Coupled cluster CC3 energy : -113.2655068741779445 Iter. 5: Coupled cluster CC3 energy : -113.2654878389160871 Iter. 6: Coupled cluster CC3 energy : -113.2654925065540397 Iter. 7: Coupled cluster CC3 energy : -113.2654937429117439 Iter. 8: Coupled cluster CC3 energy : -113.2654937388386855 CC3 energy converged to within 0.10D-07 is -113.265493738839 Final 2-norm of the CC vector function: 5.69071776D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7905478561 Total RSTAR energy: -113.2448496044 Total CC3 energy: -113.2654937388 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.505119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3882506963 10.5648388676 2 0.4617371018 12.5645056805 3 0.4968317914 13.5194807643 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.877243042508312 @@ 1 2 -112.803756637060701 @@ 1 3 -112.768661947409555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6682 % Double Excitation Contribution : 7.3318 % ||T1||/||T2|| : 3.5552 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 | 276 | | 0.624347 | | 2 2 | 2 1 | 277 | | 0.249557 | | 3 3 | 1 1 | 307 | | -0.624347 | | 3 3 | 2 1 | 308 | | -0.249557 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083292 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072352 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083292 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192529 Printed all double excitations greater than 0.054155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6243 % Double Excitation Contribution : 8.3757 % ||T1||/||T2|| : 3.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.899345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075037 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071756 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085267 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071756 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7361 % Double Excitation Contribution : 7.2639 % ||T1||/||T2|| : 3.5731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.916029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063614 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078702 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.060269 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063553 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063553 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059662 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.059662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.192599 Printed all double excitations greater than 0.053903 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388272 10.565432 2 0.461784 12.565792 3 0.496866 13.520422 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.768627347404063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6723 % Double Excitation Contribution : 7.3277 % ||T1||/||T2|| : 3.5562 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 | 276 | | 0.624360 | | 2 2 | 2 1 | 277 | | 0.249569 | | 3 3 | 1 1 | 307 | | -0.624360 | | 3 3 | 2 1 | 308 | | -0.249569 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083261 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072325 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083261 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192533 Printed all double excitations greater than 0.054139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6293 % Double Excitation Contribution : 8.3707 % ||T1||/||T2|| : 3.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.899346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074993 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071739 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085233 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071739 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7402 % Double Excitation Contribution : 7.2598 % ||T1||/||T2|| : 3.5742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.916042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063587 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.078681 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.060265 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.063529 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.063529 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059640 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.059640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053888 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388360 10.567809 2 0.461973 12.570932 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388360 10.567802 2 0.461972 12.570911 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.803521245332874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6978 % Double Excitation Contribution : 7.3022 % ||T1||/||T2|| : 3.5629 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 | 276 | | 0.624435 | | 2 2 | 2 1 | 277 | | 0.249653 | | 3 3 | 1 1 | 307 | | -0.624435 | | 3 3 | 2 1 | 308 | | -0.249653 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.083052 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072145 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.083052 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6605 % Double Excitation Contribution : 8.3395 % ||T1||/||T2|| : 3.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.899177 | | 2 2 | 1 1 | 276 | | 0.191856 | | 3 3 | 1 1 | 307 | | 0.191856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074783 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.071557 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.085016 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.071557 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.085016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057756 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388542 10.572766 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388542 10.572759 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.876951980552079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7471 % Double Excitation Contribution : 7.2529 % ||T1||/||T2|| : 3.5760 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 | 276 | | 0.624586 | | 2 2 | 2 1 | 277 | | 0.249802 | | 3 3 | 1 1 | 307 | | -0.624586 | | 3 3 | 2 1 | 308 | | -0.249802 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082657 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.071823 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082657 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.071823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192611 Printed all double excitations greater than 0.053862 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.446959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3268115354 8.8929942539 2 0.3578653372 9.7380111848 3 0.4376273118 11.9084449220 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.938682203442198 @@ 1 2 -112.907628401682032 @@ 1 3 -112.827866427045933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7234 % Double Excitation Contribution (+/-): 0.5879 % / 0.6887 % ||T1||/||T2|| : 8.7938 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 | 276 | | 0.630874 | | 2 2 | 2 1 | 277 | | 0.261117 | | 3 3 | 1 1 | 307 | | 0.630874 | | 3 3 | 2 1 | 308 | | 0.261117 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4663 % Double Excitation Contribution (+/-): 0.2030 % / 1.3307 % ||T1||/||T2|| : 8.0127 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 | 276 | | 0.636893 | | 2 2 | 2 1 | 277 | | 0.257558 | | 3 3 | 1 1 | 307 | | -0.636893 | | 3 3 | 2 1 | 308 | | -0.257558 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.060310 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.026057 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.026057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1152 % Double Excitation Contribution (+/-): 0.3566 % / 1.5282 % ||T1||/||T2|| : 7.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.933594 | | 1 1 | 2 5 | 222 | | 0.259339 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032535 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038590 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032535 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038590 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.029222 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.029222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027458 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.437627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326797 8.892592 2 0.357876 9.738291 3 0.437674 11.909728 Converged root to diff. -0.000047 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.827819263967825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7234 % Double Excitation Contribution (+/-): 0.5879 % / 0.6887 % ||T1||/||T2|| : 8.7938 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 | 276 | | 0.630875 | | 2 2 | 2 1 | 277 | | 0.261117 | | 3 3 | 1 1 | 307 | | 0.630875 | | 3 3 | 2 1 | 308 | | 0.261117 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4676 % Double Excitation Contribution (+/-): 0.2028 % / 1.3296 % ||T1||/||T2|| : 8.0160 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 | 276 | | 0.636896 | | 2 2 | 2 1 | 277 | | 0.257570 | | 3 3 | 1 1 | 307 | | -0.636896 | | 3 3 | 2 1 | 308 | | -0.257570 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.060266 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.026040 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.026040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1162 % Double Excitation Contribution (+/-): 0.3563 % / 1.5274 % ||T1||/||T2|| : 7.2170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.933598 | | 1 1 | 2 5 | 222 | | 0.259342 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032530 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.038578 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032530 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.038578 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.029215 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.029215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027450 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326823 8.893310 2 0.357945 9.740189 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.907548350340178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7338 % Double Excitation Contribution (+/-): 0.5800 % / 0.6862 % ||T1||/||T2|| : 8.8305 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 | 276 | | 0.630880 | | 2 2 | 2 1 | 277 | | 0.261233 | | 3 3 | 1 1 | 307 | | 0.630880 | | 3 3 | 2 1 | 308 | | 0.261233 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4795 % Double Excitation Contribution (+/-): 0.2021 % / 1.3183 % ||T1||/||T2|| : 8.0480 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 | 276 | | 0.636915 | | 2 2 | 2 1 | 277 | | 0.257677 | | 3 3 | 1 1 | 307 | | -0.636915 | | 3 3 | 2 1 | 308 | | -0.257677 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.059804 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.025835 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.025835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024661 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326834 8.893619 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.938659239256097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.5780 % / 0.6853 % ||T1||/||T2|| : 8.8409 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 | 276 | | 0.630888 | | 2 2 | 2 1 | 277 | | 0.261257 | | 3 3 | 1 1 | 307 | | 0.630888 | | 3 3 | 2 1 | 308 | | 0.261257 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.045872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 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= 0.539534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3196059565 8.6969204778 2 0.5040377496 13.7155648616 3 0.5318894783 14.4734489517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.945887782350070 @@ 2 2 -112.761455989206752 @@ 2 3 -112.733604260523506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0834 % Double Excitation Contribution : 6.9166 % ||T1||/||T2|| : 3.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898565 | | 2 1 | 2 5 | 126 | | 0.279938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053915 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091374 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053916 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.077026 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192960 Printed all double excitations greater than 0.052599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9930 % Double Excitation Contribution : 18.0070 % ||T1||/||T2|| : 2.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740671 | | 2 1 | 2 4 | 95 | | 0.263003 | | 2 1 | 1 5 | 125 | | 0.199979 | | 2 1 | 2 5 | 126 | | -0.368041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.223198 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091313 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118654 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090646 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.181100 Printed all double excitations greater than 0.084869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2048 % Double Excitation Contribution : 7.7952 % ||T1||/||T2|| : 3.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.379049 | | 2 1 | 1 5 | 125 | | -0.205288 | | 2 1 | 2 5 | 126 | | 0.828039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057168 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075206 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.070437 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081187 | | 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.063656 | | 4 1 1 3 | 3 9 2 1 | 19 180 | 101599 | 0.056124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055840 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319639 8.697827 2 0.504079 13.716690 3 0.531925 14.474411 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.733568892966218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0868 % Double Excitation Contribution : 6.9132 % ||T1||/||T2|| : 3.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898558 | | 2 1 | 2 5 | 126 | | 0.279976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053888 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091353 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053905 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076996 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192963 Printed all double excitations greater than 0.052586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0140 % Double Excitation Contribution : 17.9860 % ||T1||/||T2|| : 2.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.740806 | | 2 1 | 2 4 | 95 | | 0.263044 | | 2 1 | 1 5 | 125 | | 0.200118 | | 2 1 | 2 5 | 126 | | -0.367949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.223077 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091265 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118573 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090510 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.181123 Printed all double excitations greater than 0.084820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2122 % Double Excitation Contribution : 7.7878 % ||T1||/||T2|| : 3.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.379018 | | 2 1 | 1 5 | 125 | | -0.205280 | | 2 1 | 2 5 | 126 | | 0.828107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057140 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075181 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.070345 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081171 | | 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.063633 | | 4 1 1 3 | 3 9 2 1 | 19 180 | 101599 | 0.056101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.192054 Printed all double excitations greater than 0.055813 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319756 8.701004 2 0.504230 13.720788 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319755 8.700988 2 0.504229 13.720771 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.761264669368629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1024 % Double Excitation Contribution : 6.8976 % ||T1||/||T2|| : 3.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898563 | | 2 1 | 2 5 | 126 | | 0.280092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053760 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091215 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053834 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076864 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192979 Printed all double excitations greater than 0.052527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1068 % Double Excitation Contribution : 17.8932 % ||T1||/||T2|| : 2.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.741318 | | 2 1 | 2 4 | 95 | | 0.263189 | | 2 1 | 1 5 | 125 | | 0.200702 | | 2 1 | 2 5 | 126 | | -0.367742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.222461 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.091038 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.118165 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.090033 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.114493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.181226 Printed all double excitations greater than 0.084601 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320476 8.720594 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320474 8.720531 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.945020106020678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1981 % Double Excitation Contribution : 6.8019 % ||T1||/||T2|| : 3.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898563 | | 2 1 | 2 5 | 126 | | 0.280991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052985 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.090412 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.053439 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076032 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.058992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193078 Printed all double excitations greater than 0.052161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.520883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375677447 6.4645471779 2 0.4622484200 12.5784193581 3 0.5121219359 13.9355467609 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.027925994101395 @@ 2 2 -112.803245318800606 @@ 2 3 -112.753371802909911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7640 % Double Excitation Contribution (+/-): 0.2108 % / 1.0252 % ||T1||/||T2|| : 8.9390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.901535 | | 2 1 | 2 5 | 126 | | 0.384472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034686 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023918 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7453 % Double Excitation Contribution (+/-): 0.6025 % / 2.6523 % ||T1||/||T2|| : 5.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.887890 | | 2 1 | 2 4 | 95 | | -0.367508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037382 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052208 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056672 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047825 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.039323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7526 % Double Excitation Contribution (+/-): 0.3228 % / 1.9246 % ||T1||/||T2|| : 6.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.376733 | | 2 1 | 2 5 | 126 | | 0.887581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.061699 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031177 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029983 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237595 6.465296 2 0.462260 12.578733 3 0.512145 13.936186 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.753348312655930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7641 % Double Excitation Contribution (+/-): 0.2108 % / 1.0251 % ||T1||/||T2|| : 8.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.901527 | | 2 1 | 2 5 | 126 | | 0.384494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034688 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023918 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7512 % Double Excitation Contribution (+/-): 0.6012 % / 2.6476 % ||T1||/||T2|| : 5.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.887919 | | 2 1 | 2 4 | 95 | | -0.367530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037307 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052120 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056608 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047752 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.039297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7526 % Double Excitation Contribution (+/-): 0.3228 % / 1.9246 % ||T1||/||T2|| : 6.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.376747 | | 2 1 | 2 5 | 126 | | 0.887575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.061698 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031176 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029983 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237803 6.470938 2 0.462339 12.580878 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.803154955644047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7690 % Double Excitation Contribution (+/-): 0.2102 % / 1.0209 % ||T1||/||T2|| : 8.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.901490 | | 2 1 | 2 5 | 126 | | 0.384630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034570 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023844 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7889 % Double Excitation Contribution (+/-): 0.5934 % / 2.6177 % ||T1||/||T2|| : 5.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.888137 | | 2 1 | 2 4 | 95 | | -0.367576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036913 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051665 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.056125 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.047353 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.038998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035839 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238612 6.492960 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238610 6.492908 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.026883760620706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7867 % Double Excitation Contribution (+/-): 0.2076 % / 1.0057 % ||T1||/||T2|| : 9.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.901287 | | 2 1 | 2 5 | 126 | | 0.385282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034179 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023604 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 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= 0.539534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3196059565 8.6969204778 2 0.5040377496 13.7155648616 3 0.5318894783 14.4734489517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.945887782350084 @@ 3 2 -112.761455989206752 @@ 3 3 -112.733604260523450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0834 % Double Excitation Contribution : 6.9166 % ||T1||/||T2|| : 3.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898565 | | 3 1 | 2 5 | 126 | | 0.279938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.077026 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053916 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091374 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053915 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192960 Printed all double excitations greater than 0.052599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9930 % Double Excitation Contribution : 18.0070 % ||T1||/||T2|| : 2.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740671 | | 3 1 | 2 4 | 95 | | 0.263003 | | 3 1 | 1 5 | 125 | | 0.199979 | | 3 1 | 2 5 | 126 | | -0.368041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090646 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118654 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.223198 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091313 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.181100 Printed all double excitations greater than 0.084869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2048 % Double Excitation Contribution : 7.7952 % ||T1||/||T2|| : 3.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.379049 | | 3 1 | 1 5 | 125 | | -0.205288 | | 3 1 | 2 5 | 126 | | 0.828039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.070437 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057168 | | 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.063656 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075206 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081187 | | 2 2 3 1 | 2 6 1 5 | 113 130 | 94593 | 0.056124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055840 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319639 8.697827 2 0.504079 13.716690 3 0.531925 14.474411 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.733568892966147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0868 % Double Excitation Contribution : 6.9132 % ||T1||/||T2|| : 3.6695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898558 | | 3 1 | 2 5 | 126 | | 0.279976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076996 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053905 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091353 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053888 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192963 Printed all double excitations greater than 0.052586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0140 % Double Excitation Contribution : 17.9860 % ||T1||/||T2|| : 2.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.740806 | | 3 1 | 2 4 | 95 | | 0.263044 | | 3 1 | 1 5 | 125 | | 0.200118 | | 3 1 | 2 5 | 126 | | -0.367949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090510 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118573 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.223077 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091265 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.181123 Printed all double excitations greater than 0.084820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2122 % Double Excitation Contribution : 7.7878 % ||T1||/||T2|| : 3.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.379018 | | 3 1 | 1 5 | 125 | | -0.205280 | | 3 1 | 2 5 | 126 | | 0.828107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.070345 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.057140 | | 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.063633 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075181 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081171 | | 2 2 3 1 | 2 6 1 5 | 113 130 | 94593 | 0.056101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.192054 Printed all double excitations greater than 0.055813 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319756 8.701004 2 0.504230 13.720788 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319755 8.700988 2 0.504229 13.720771 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.761264669368629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1024 % Double Excitation Contribution : 6.8976 % ||T1||/||T2|| : 3.6739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898563 | | 3 1 | 2 5 | 126 | | 0.280092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076864 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053834 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091215 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053760 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192979 Printed all double excitations greater than 0.052527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1068 % Double Excitation Contribution : 17.8932 % ||T1||/||T2|| : 2.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.741318 | | 3 1 | 2 4 | 95 | | 0.263189 | | 3 1 | 1 5 | 125 | | 0.200702 | | 3 1 | 2 5 | 126 | | -0.367742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.090033 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.118165 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.222461 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.091038 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.114493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.181226 Printed all double excitations greater than 0.084601 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320476 8.720594 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320474 8.720531 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.945020106020678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1981 % Double Excitation Contribution : 6.8019 % ||T1||/||T2|| : 3.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898563 | | 3 1 | 2 5 | 126 | | 0.280991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076032 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.053439 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.090412 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052985 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.058992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193078 Printed all double excitations greater than 0.052161 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 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= 0.520883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375677447 6.4645471779 2 0.4622484200 12.5784193581 3 0.5121219359 13.9355467609 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.027925994101409 @@ 3 2 -112.803245318800620 @@ 3 3 -112.753371802909854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7640 % Double Excitation Contribution (+/-): 0.2108 % / 1.0252 % ||T1||/||T2|| : 8.9390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.901535 | | 3 1 | 2 5 | 126 | | 0.384472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034686 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023918 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7453 % Double Excitation Contribution (+/-): 0.6025 % / 2.6523 % ||T1||/||T2|| : 5.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.887890 | | 3 1 | 2 4 | 95 | | -0.367508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047825 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056672 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.052208 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.039323 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7526 % Double Excitation Contribution (+/-): 0.3228 % / 1.9246 % ||T1||/||T2|| : 6.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.376733 | | 3 1 | 2 5 | 126 | | 0.887581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031177 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.061699 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029983 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237595 6.465296 2 0.462260 12.578733 3 0.512145 13.936186 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.753348312655874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7641 % Double Excitation Contribution (+/-): 0.2108 % / 1.0251 % ||T1||/||T2|| : 8.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.901527 | | 3 1 | 2 5 | 126 | | 0.384494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034688 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023918 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7512 % Double Excitation Contribution (+/-): 0.6012 % / 2.6476 % ||T1||/||T2|| : 5.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.887919 | | 3 1 | 2 4 | 95 | | -0.367530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047752 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056608 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.052120 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.039297 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7526 % Double Excitation Contribution (+/-): 0.3228 % / 1.9246 % ||T1||/||T2|| : 6.5951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.376747 | | 3 1 | 2 5 | 126 | | 0.887575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031176 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.061698 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033358 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.031805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029983 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237803 6.470938 2 0.462339 12.580878 Converged root to diff. -0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.803154955644061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7690 % Double Excitation Contribution (+/-): 0.2102 % / 1.0209 % ||T1||/||T2|| : 8.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.901490 | | 3 1 | 2 5 | 126 | | 0.384630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034570 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023844 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7889 % Double Excitation Contribution (+/-): 0.5934 % / 2.6177 % ||T1||/||T2|| : 5.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.888137 | | 3 1 | 2 4 | 95 | | -0.367576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047353 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.056125 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051665 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.038998 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035839 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238612 6.492960 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238610 6.492908 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.026883760620720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7867 % Double Excitation Contribution (+/-): 0.2076 % / 1.0057 % ||T1||/||T2|| : 9.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.901287 | | 3 1 | 2 5 | 126 | | 0.385282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034179 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023604 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 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= 0.641686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3833094215 10.4303799389 2 0.3878842607 10.5548676465 3 0.6389660843 17.3871516165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.882184317369408 @@ 4 2 -112.877609478153644 @@ 4 3 -112.626527654557279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4816 % Double Excitation Contribution : 6.5184 % ||T1||/||T2|| : 3.7870 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 | 112 | | -0.625204 | | 2 3 | 2 1 | 113 | | -0.250479 | | 3 2 | 1 1 | 81 | | 0.625204 | | 3 2 | 2 1 | 82 | | 0.250479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073642 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073642 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073642 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193372 Printed all double excitations greater than 0.051062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6253 % Double Excitation Contribution : 9.3747 % ||T1||/||T2|| : 3.1092 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 | 112 | | 0.617460 | | 2 3 | 2 1 | 113 | | 0.246613 | | 3 2 | 1 1 | 81 | | 0.617460 | | 3 2 | 2 1 | 82 | | 0.246613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101041 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077616 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077616 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088890 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.190395 Printed all double excitations greater than 0.061236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6628 % Double Excitation Contribution : 13.3372 % ||T1||/||T2|| : 2.5491 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 | 112 | | -0.263934 | | 2 3 | 2 1 | 113 | | 0.590313 | | 3 2 | 1 1 | 81 | | -0.263938 | | 3 2 | 2 1 | 82 | | 0.590321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137175 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102802 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102803 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.073549 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.084105 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.084104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.186186 Printed all double excitations greater than 0.073040 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383314 10.430516 2 0.387891 10.555062 3 0.638970 17.387266 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.626523453244999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4816 % Double Excitation Contribution : 6.5184 % ||T1||/||T2|| : 3.7870 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 | 112 | | -0.625204 | | 2 3 | 2 1 | 113 | | -0.250479 | | 3 2 | 1 1 | 81 | | 0.625204 | | 3 2 | 2 1 | 82 | | 0.250479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073642 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073642 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073642 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193372 Printed all double excitations greater than 0.051062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6253 % Double Excitation Contribution : 9.3747 % ||T1||/||T2|| : 3.1092 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 | 112 | | 0.617462 | | 2 3 | 2 1 | 113 | | 0.246609 | | 3 2 | 1 1 | 81 | | 0.617462 | | 3 2 | 2 1 | 82 | | 0.246609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101040 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077616 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077616 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088890 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.190395 Printed all double excitations greater than 0.061236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6626 % Double Excitation Contribution : 13.3374 % ||T1||/||T2|| : 2.5491 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 | 112 | | -0.263923 | | 2 3 | 2 1 | 113 | | 0.590317 | | 3 2 | 1 1 | 81 | | -0.263926 | | 3 2 | 2 1 | 82 | | 0.590326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137177 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102803 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102804 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.073550 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.084106 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.084105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.186186 Printed all double excitations greater than 0.073041 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383781 10.443208 2 0.388542 10.572779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383780 10.443180 2 0.388541 10.572740 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.876952680908147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6588 % Double Excitation Contribution : 6.3412 % ||T1||/||T2|| : 3.8432 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 | 112 | | -0.625762 | | 2 3 | 2 1 | 113 | | -0.250950 | | 3 2 | 1 1 | 81 | | 0.625762 | | 3 2 | 2 1 | 82 | | 0.250950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.072004 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.072004 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.072004 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.072004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8779 % Double Excitation Contribution : 9.1221 % ||T1||/||T2|| : 3.1563 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 | 112 | | 0.618259 | | 2 3 | 2 1 | 113 | | 0.247272 | | 3 2 | 1 1 | 81 | | 0.618259 | | 3 2 | 2 1 | 82 | | 0.247272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.098372 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.076332 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.076332 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.087323 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.087323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190660 Printed all double excitations greater than 0.060405 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383787 10.443388 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.881706287247781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6588 % Double Excitation Contribution : 6.3412 % ||T1||/||T2|| : 3.8432 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 | 112 | | -0.625762 | | 2 3 | 2 1 | 113 | | -0.250950 | | 3 2 | 1 1 | 81 | | 0.625762 | | 3 2 | 2 1 | 82 | | 0.250950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.072004 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.072004 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.072004 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.072004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050363 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 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= 0.639010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3576983142 9.7334662601 2 0.3765874406 10.2474655353 3 0.6116839587 16.6447672162 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.907795424596912 @@ 4 2 -112.888906298219112 @@ 4 3 -112.653809780103046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4338 % Double Excitation Contribution (+/-): 0.2048 % / 1.3614 % ||T1||/||T2|| : 7.9277 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 | 112 | | 0.636837 | | 2 3 | 2 1 | 113 | | 0.257285 | | 3 2 | 1 1 | 81 | | 0.636837 | | 3 2 | 2 1 | 82 | | 0.257285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026248 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026248 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035307 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5038 % Double Excitation Contribution (+/-): 0.2348 % / 2.2614 % ||T1||/||T2|| : 6.2499 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 | 112 | | 0.639016 | | 2 3 | 2 1 | 113 | | 0.253241 | | 3 2 | 1 1 | 81 | | -0.639016 | | 3 2 | 2 1 | 82 | | -0.253241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053643 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043659 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.043659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.031599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8903 % Double Excitation Contribution (+/-): 7.6222 % / 88.4875 % ||T1||/||T2|| : 0.2012 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 | 112 | | 0.124173 | | 2 3 | 2 1 | 113 | | 0.053640 | | 3 2 | 1 1 | 81 | | -0.124173 | | 3 2 | 2 1 | 82 | | -0.053640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.227345 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.210360 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.227345 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.683276 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.306442 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.306442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.039448 Printed all double excitations greater than 0.196071 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357721 9.734072 2 0.376656 10.249343 3 0.612601 16.669725 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357722 9.734106 2 0.376657 10.249357 3 0.612571 16.668897 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.652923009386285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4387 % Double Excitation Contribution (+/-): 0.2045 % / 1.3568 % ||T1||/||T2|| : 7.9403 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 | 112 | | 0.636847 | | 2 3 | 2 1 | 113 | | 0.257326 | | 3 2 | 1 1 | 81 | | 0.636847 | | 3 2 | 2 1 | 82 | | 0.257326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026159 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026159 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035208 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5126 % Double Excitation Contribution (+/-): 0.2343 % / 2.2531 % ||T1||/||T2|| : 6.2612 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 | 112 | | 0.639036 | | 2 3 | 2 1 | 113 | | 0.253293 | | 3 2 | 1 1 | 81 | | -0.639036 | | 3 2 | 2 1 | 82 | | -0.253293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053458 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043559 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.043559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8593 % Double Excitation Contribution (+/-): 7.6126 % / 88.5282 % ||T1||/||T2|| : 0.2004 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 | 112 | | 0.123846 | | 2 3 | 2 1 | 113 | | 0.052952 | | 3 2 | 1 1 | 81 | | -0.123846 | | 3 2 | 2 1 | 82 | | -0.052952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.227064 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.210208 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.227064 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.683431 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.306776 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.306776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.039290 Printed all double excitations greater than 0.196103 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357927 9.739687 2 0.377217 10.264605 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357928 9.739703 2 0.377218 10.264614 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.888276104539159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4768 % Double Excitation Contribution (+/-): 0.2022 % / 1.3210 % ||T1||/||T2|| : 8.0405 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 | 112 | | 0.636907 | | 2 3 | 2 1 | 113 | | 0.257663 | | 3 2 | 1 1 | 81 | | 0.636907 | | 3 2 | 2 1 | 82 | | 0.257663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025486 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025486 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034428 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5822 % Double Excitation Contribution (+/-): 0.2310 % / 2.1868 % ||T1||/||T2|| : 6.3529 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 | 112 | | 0.639197 | | 2 3 | 2 1 | 113 | | 0.253713 | | 3 2 | 1 1 | 81 | | -0.639197 | | 3 2 | 2 1 | 82 | | -0.253713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.052000 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042720 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.042720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031099 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357947 9.740243 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.907546379908879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2020 % / 1.3190 % ||T1||/||T2|| : 8.0465 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 | 112 | | 0.636917 | | 2 3 | 2 1 | 113 | | 0.257671 | | 3 2 | 1 1 | 81 | | 0.636917 | | 3 2 | 2 1 | 82 | | 0.257671 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.025450 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.025450 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034387 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7905478561 Total MP2 energy: -113.2427736653 Total CC2 energy: -113.2506687692 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4063721 | 11.05795 | 89188.367 | 96.38 | | ^1A1 | 2 | 0.4695472 | 12.77703 | 103053.688 | 95.36 | | ^1A1 | 3 | 0.5046485 | 13.73219 | 110757.552 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3367543 | 9.16355 | 73909.026 | 99.09 | | ^3A1 | 2 | 0.3677094 | 10.00588 | 80702.894 | 98.97 | | ^3A1 | 3 | 0.4452639 | 12.11625 | 97724.128 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3261837 | 8.87591 | 71589.055 | 96.07 | | ^1B1 | 2 | 0.5172472 | 14.07501 | 113522.633 | 93.15 | | ^1B1 | 3 | 0.5371550 | 14.61673 | 117891.886 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2430520 | 6.61378 | 53343.743 | 99.28 | | ^3B1 | 2 | 0.4632291 | 12.60511 | 101667.040 | 98.09 | | ^3B1 | 3 | 0.5213437 | 14.18648 | 114421.715 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3261837 | 8.87591 | 71589.055 | 96.07 | | ^1B2 | 2 | 0.5172472 | 14.07501 | 113522.633 | 93.15 | | ^1B2 | 3 | 0.5371550 | 14.61673 | 117891.886 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2430520 | 6.61378 | 53343.743 | 99.28 | | ^3B2 | 2 | 0.4632291 | 12.60511 | 101667.040 | 98.09 | | ^3B2 | 3 | 0.5213437 | 14.18648 | 114421.715 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3949394 | 10.74685 | 86679.180 | 96.20 | | ^1A2 | 2 | 0.4063722 | 11.05795 | 89188.381 | 95.58 | | ^1A2 | 3 | 0.6443422 | 17.53344 | 141416.765 | 94.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3677090 | 10.00587 | 80702.800 | 98.97 | | ^3A2 | 2 | 0.3940943 | 10.72385 | 86493.699 | 98.72 | | ^3A2 | 3 | 0.6420914 | 17.47219 | 140922.763 | 98.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8442966669 2 ^1A1 -112.7811216114 3 ^1A1 -112.7460202258 1 ^3A1 -112.9139144655 2 ^3A1 -112.8829593263 3 ^3A1 -112.8054048754 1 ^1B1 -112.9244850292 2 ^1B1 -112.7334215899 3 ^1B1 -112.7135138060 1 ^3B1 -113.0076167907 2 ^3B1 -112.7874396478 3 ^3B1 -112.7293250687 1 ^1B2 -112.9244850292 2 ^1B2 -112.7334215899 3 ^1B2 -112.7135138060 1 ^3B2 -113.0076167907 2 ^3B2 -112.7874396478 3 ^3B2 -112.7293250687 1 ^1A2 -112.8557293609 2 ^1A2 -112.8442966024 3 ^1A2 -112.6063265727 1 ^3A2 -112.8829597547 2 ^3A2 -112.8565744742 3 ^3A2 -112.6085774106 Total SCF energy: -112.7905478561 Total RSTAR energy: -113.2506687692 Total CCSD energy: -113.2448496044 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3895167 | 10.59929 | 85489.029 | 94.19 | | ^1A1 | 2 | 0.4714230 | 12.82807 | 103465.391 | 93.54 | | ^1A1 | 3 | 0.5051191 | 13.74499 | 110860.835 | 94.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3233570 | 8.79899 | 70968.649 | 98.99 | | ^3A1 | 2 | 0.3560110 | 9.68755 | 78135.372 | 98.80 | | ^3A1 | 3 | 0.4469593 | 12.16238 | 98096.221 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3242526 | 8.82336 | 71165.223 | 94.68 | | ^1B1 | 2 | 0.5157543 | 14.03439 | 113194.985 | 89.24 | | ^1B1 | 3 | 0.5395343 | 14.68148 | 118414.092 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2406386 | 6.54811 | 52814.073 | 99.05 | | ^3B1 | 2 | 0.4654353 | 12.66514 | 102151.233 | 98.07 | | ^3B1 | 3 | 0.5208835 | 14.17396 | 114320.711 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3242526 | 8.82336 | 71165.223 | 94.68 | | ^1B2 | 2 | 0.5157543 | 14.03439 | 113194.985 | 89.24 | | ^1B2 | 3 | 0.5395343 | 14.68148 | 118414.092 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2406386 | 6.54811 | 52814.073 | 99.05 | | ^3B2 | 2 | 0.4654353 | 12.66514 | 102151.233 | 98.07 | | ^3B2 | 3 | 0.5208835 | 14.17396 | 114320.711 | 98.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3841404 | 10.45299 | 84309.078 | 95.05 | | ^1A2 | 2 | 0.3895165 | 10.59928 | 85488.987 | 92.79 | | ^1A2 | 3 | 0.6416861 | 17.46117 | 140833.816 | 93.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3560128 | 9.68760 | 78135.770 | 98.80 | | ^3A2 | 2 | 0.3779890 | 10.28560 | 82959.000 | 98.14 | | ^3A2 | 3 | 0.6390098 | 17.38834 | 140246.436 | 98.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8553329248 2 ^1A1 -112.7734265935 3 ^1A1 -112.7397304702 1 ^3A1 -112.9214926461 2 ^3A1 -112.8888386509 3 ^3A1 -112.7978903326 1 ^1B1 -112.9205969857 2 ^1B1 -112.7290952999 3 ^1B1 -112.7053152974 1 ^3B1 -113.0042109786 2 ^3B1 -112.7794143339 3 ^3B1 -112.7239661120 1 ^1B2 -112.9205969857 2 ^1B2 -112.7290952999 3 ^1B2 -112.7053152974 1 ^3B2 -113.0042109786 2 ^3B2 -112.7794143339 3 ^3B2 -112.7239661120 1 ^1A2 -112.8607091772 2 ^1A2 -112.8553331169 3 ^1A2 -112.6031635195 1 ^3A2 -112.8888368381 2 ^3A2 -112.8668605854 3 ^3A2 -112.6058398173 Total SCF energy: -112.7905478561 Total RSTAR energy: -113.2448496044 Total CC3 energy: -113.2654937388 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3885418 | 10.57276 | 85275.058 | 92.75 | | ^1A1 | 2 | 0.4619725 | 12.57091 | 101391.242 | 91.66 | | ^1A1 | 3 | 0.4968664 | 13.52042 | 109049.567 | 92.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3268345 | 8.89362 | 71731.881 | 98.74 | | ^3A1 | 2 | 0.3579454 | 9.74019 | 78559.931 | 98.48 | | ^3A1 | 3 | 0.4376745 | 11.90973 | 96058.443 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3204736 | 8.72053 | 70335.832 | 93.20 | | ^1B1 | 2 | 0.5042291 | 13.72077 | 110665.488 | 82.11 | | ^1B1 | 3 | 0.5319248 | 14.47441 | 116744.008 | 92.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2386100 | 6.49291 | 52368.837 | 98.79 | | ^3B1 | 2 | 0.4623388 | 12.58088 | 101471.633 | 96.79 | | ^3B1 | 3 | 0.5121454 | 13.93619 | 112402.928 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3204736 | 8.72053 | 70335.832 | 93.20 | | ^1B2 | 2 | 0.5042291 | 13.72077 | 110665.488 | 82.11 | | ^1B2 | 3 | 0.5319248 | 14.47441 | 116744.008 | 92.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2386100 | 6.49291 | 52368.837 | 98.79 | | ^3B2 | 2 | 0.4623388 | 12.58088 | 101471.633 | 96.79 | | ^3B2 | 3 | 0.5121454 | 13.93619 | 112402.928 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3837875 | 10.44339 | 84231.609 | 93.66 | | ^1A2 | 2 | 0.3885411 | 10.57274 | 85274.905 | 90.88 | | ^1A2 | 3 | 0.6389703 | 17.38727 | 140237.767 | 86.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3579474 | 9.74024 | 78560.364 | 98.48 | | ^3A2 | 2 | 0.3772176 | 10.26461 | 82789.700 | 97.58 | | ^3A2 | 3 | 0.6125707 | 16.66890 | 134443.734 | 3.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8769519806 2 ^1A1 -112.8035212453 3 ^1A1 -112.7686273474 1 ^3A1 -112.9386592393 2 ^3A1 -112.9075483503 3 ^3A1 -112.8278192640 1 ^1B1 -112.9450201060 2 ^1B1 -112.7612646694 3 ^1B1 -112.7335688930 1 ^3B1 -113.0268837606 2 ^3B1 -112.8031549556 3 ^3B1 -112.7533483127 1 ^1B2 -112.9450201060 2 ^1B2 -112.7612646694 3 ^1B2 -112.7335688930 1 ^3B2 -113.0268837606 2 ^3B2 -112.8031549556 3 ^3B2 -112.7533483127 1 ^1A2 -112.8817062872 2 ^1A2 -112.8769526809 3 ^1A2 -112.6265234532 1 ^3A2 -112.9075463799 2 ^3A2 -112.8882761045 3 ^3A2 -112.6529230094 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 108445.675 29472.744 Date and time (Linux) : Wed Jan 22 22:14:16 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 30 hours 7 minutes 33 seconds Total wall time used in DALTON: 8 hours 11 minutes 15 seconds Date and time (Linux) : Wed Jan 22 22:14:16 2020 Host name : nazare050.cluster