************************************************************************ *************** 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 14:08:04 2020 Host name : nazare066.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 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.24308290 Isotope 1 6 : 0.00000000 0.00000000 -1.65691710 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 -1.6569171044 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.146645 0.000000 1.000000 0.000000 IC 16.146645 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 31299.32 MHz ( 1.044033 cm-1) @ Nuclear repulsion energy : 16.551724137931 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 0.00316054 0.00803329 0.02679616 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 4.30 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 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 -20.682052 -11.340123 -1.412909 -0.805265 -0.516185 -0.248366 Huckel EWMO eigenvalues for symmetry : 2 -0.658336 -0.364764 Huckel EWMO eigenvalues for symmetry : 3 -0.658336 -0.364764 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:08:05 2020 Host name : nazare066.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 1.16 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -112.353219199 2.10D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.998365 @ MULPOP C 0.88; O -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.430151021 1.71D+00 -7.69D-02 5 1 1 0 Virial theorem: -V/T = 2.021016 @ MULPOP C -0.07; O 0.07; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.567969882 2.02D-01 -1.38D-01 5 1 1 0 Virial theorem: -V/T = 2.007480 @ MULPOP C 0.41; O -0.41; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.571264601 9.28D-02 -3.29D-03 5 1 1 0 Virial theorem: -V/T = 2.008627 @ MULPOP C 0.44; O -0.44; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.572560840 4.42D-02 -1.30D-03 5 1 1 0 Virial theorem: -V/T = 2.008672 @ MULPOP C 0.43; O -0.43; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.573248748 2.37D-02 -6.88D-04 5 1 1 0 Virial theorem: -V/T = 2.008592 @ MULPOP C 0.43; O -0.43; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.573437217 2.70D-03 -1.88D-04 5 1 1 0 Virial theorem: -V/T = 2.008560 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 8 -112.573439160 4.75D-04 -1.94D-06 5 1 1 0 Virial theorem: -V/T = 2.008554 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 9 -112.573439209 7.69D-05 -4.91D-08 5 1 1 0 Virial theorem: -V/T = 2.008551 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 10 -112.573439209 6.36D-06 -4.63D-10 5 1 1 0 Virial theorem: -V/T = 2.008550 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 11 -112.573439209 1.27D-06 -4.35D-12 5 1 1 0 Virial theorem: -V/T = 2.008550 @ MULPOP C 0.44; O -0.44; ----------------------------------------------------------------------------- @ 12 -112.573439209 4.26D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.573439209188 4.26D-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 -20.64967140 -11.50661401 -1.29981900 -0.79908769 -0.54237638 0.18153067 0.18927625 0.36509252 0.46304497 0.54743943 0.70796403 0.78518483 0.86810768 1.20481817 1.27332465 1.55155383 1.68681234 1.85883014 1.98176228 1.98413280 2.08120060 2.41015076 2.47744766 3.42424787 3.55028448 2 B1 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758 0.96136489 1.50468581 1.77979179 1.83197643 1.97651240 2.24517180 2.51375626 3.44159325 3.83915208 3.89411579 4.15460840 4.64777344 5.03434928 6.08835511 6.11133193 6.18683028 3 B2 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758 0.96136489 1.50468581 1.77979179 1.83197643 1.97651240 2.24517180 2.51375626 3.44159325 3.83915208 3.89411579 4.15460840 4.64777344 5.03434928 6.08835511 6.11133193 6.18683028 4 A2 0.54743943 1.27332465 1.68681234 1.98176228 3.55028448 3.77334361 4.19146428 4.99056811 5.33742155 6.21763073 7.33628056 9.34122531 9.52559374 11.63286955 12.14356878 21.41693503 E(LUMO) : 0.01162864 au (symmetry 3) - E(HOMO) : -0.50931064 au (symmetry 3) ------------------------------------------ gap : 0.52093928 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.585 0.924 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.573439209188 @ Nuclear repulsion: 16.551724137931 @ Electronic energy: -129.125163347119 @ Final gradient norm: 0.000000425927 Date and time (Linux) : Wed Jan 22 14:08:06 2020 Host name : nazare066.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 0.0000 1.0021 -0.0046 -0.0034 0.0015 -0.0090 -0.0075 2 C :s 0.0000 0.0059 0.2872 0.8836 0.3255 0.3806 0.0449 3 C :s 0.0009 0.0059 0.0032 0.0203 -0.0301 0.9527 1.0125 4 C :s -0.0026 -0.0147 -0.0310 0.0061 0.0704 0.2457 -0.1795 5 C :s -0.0001 -0.0056 -0.0439 -0.1151 0.1629 -3.4393 -5.3904 6 C :pz 0.0002 0.0174 0.1668 -0.0406 -0.7015 0.0961 -0.3154 7 C :pz 0.0001 -0.0096 0.0045 0.0052 0.0030 0.2983 -0.0051 8 C :pz -0.0018 -0.0099 -0.0547 -0.0167 0.0642 -1.3288 -0.2064 9 C :pz -0.0001 -0.0042 -0.0308 -0.0142 0.1000 1.3911 -1.4836 10 C :dxx -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139 11 C :dyy -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139 12 C :dzz 0.0003 -0.0016 0.0028 0.0042 -0.0008 -0.0061 -0.0215 13 C :dxx 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797 14 C :dyy 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797 15 C :dzz -0.0013 0.0076 0.0074 -0.0082 -0.0254 0.1280 0.2764 16 C :dxx 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072 17 C :dyy 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072 18 C :dzz -0.0003 0.0016 0.0036 0.0059 -0.0127 0.7974 0.4376 22 C :fxxz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024 23 C :fyyz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024 24 C :fzzz -0.0001 0.0008 0.0050 0.0009 -0.0015 0.1623 -0.0380 26 C :g500 -0.0001 -0.0005 0.0004 0.0012 0.0009 -0.0144 -0.0042 30 C :g500 0.0001 -0.0006 0.0003 0.0011 0.0006 0.0027 -0.0131 31 O :s 1.0017 -0.0000 -0.0078 -0.0003 0.0020 -0.0108 0.0232 32 O :s 0.0058 0.0004 0.8717 -0.3674 0.1251 -0.1580 0.3417 33 O :s 0.0003 -0.0001 0.0053 -0.0063 0.0014 0.1112 -0.2784 34 O :s -0.0029 -0.0006 -0.0098 -0.0026 0.0009 0.1633 -0.3983 35 O :s -0.0019 -0.0003 -0.0279 -0.0549 0.0527 -1.5530 3.6107 36 O :pz -0.0095 -0.0003 -0.0783 -0.3692 0.6168 0.2554 -0.1988 37 O :pz 0.0067 -0.0010 0.0041 0.0061 -0.0010 0.0076 -0.1057 38 O :pz 0.0000 0.0042 -0.0228 -0.0017 -0.0188 -0.0466 0.4108 39 O :pz 0.0020 0.0003 0.0106 0.0176 0.0243 0.5339 -1.0226 43 O :dxx 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172 44 O :dyy 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172 45 O :dzz 0.0011 0.0001 -0.0006 0.0035 -0.0043 0.0125 -0.0329 46 O :dxx 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074 47 O :dyy 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074 48 O :dzz 0.0010 -0.0006 0.0106 0.0105 -0.0190 0.0755 -0.1687 52 O :fxxz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506 53 O :fyyz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506 54 O :fzzz 0.0002 -0.0004 0.0006 -0.0011 0.0051 0.0120 -0.0686 Orbital 8 9 10 11 12 13 14 1 C :s 0.0011 -0.0139 -0.0000 0.0074 -0.0597 -0.0294 0.0537 2 C :s 0.3231 -0.0746 -0.0000 0.0856 -0.8638 -0.2245 0.3134 3 C :s 0.1318 -0.4043 -0.0000 -0.0624 3.3600 0.9304 -0.8211 4 C :s 0.4550 2.0761 0.0000 -0.8006 -3.0034 -1.0034 -0.5950 5 C :s -1.8270 0.1148 0.0000 -3.0549 -7.9388 0.3998 -0.5905 6 C :pz 0.8076 -0.0975 -0.0000 0.0101 0.0450 0.9317 0.6857 7 C :pz -0.7124 -0.6997 -0.0000 0.8540 -0.0012 1.1022 4.6675 8 C :pz 3.2158 3.7817 0.0000 -4.2224 -0.2441 -4.3840 -20.2603 9 C :pz -2.0282 0.2241 -0.0000 -1.7287 -0.7903 2.0263 -0.4845 10 C :dxx 0.0188 0.0025 -0.2008 -0.0201 -0.0154 -0.0997 0.0868 11 C :dyy 0.0188 0.0025 0.2008 -0.0201 -0.0154 -0.0997 0.0868 12 C :dzz -0.0263 0.0344 -0.0000 0.0373 -0.1168 0.1708 -0.2612 13 C :dxx -0.0635 -0.0595 1.0370 0.0979 0.5068 0.6558 -0.6566 14 C :dyy -0.0635 -0.0595 -1.0370 0.0979 0.5068 0.6558 -0.6566 15 C :dzz 0.1482 -0.1790 0.0000 -0.1993 1.0348 -0.7692 1.2794 16 C :dxx 0.2636 -0.0809 -0.6499 -0.1120 2.1327 0.0509 -0.2355 17 C :dyy 0.2636 -0.0809 0.6499 -0.1120 2.1327 0.0509 -0.2355 18 C :dzz -0.0797 0.9382 -0.0000 -0.5353 1.4843 1.6764 -2.7070 19 C :fxxz -0.0178 -0.0125 -0.0001 0.0186 0.0028 0.0305 0.0926 20 C :fyyz -0.0178 -0.0125 0.0001 0.0186 0.0028 0.0305 0.0926 21 C :fzzz -0.0175 -0.0146 -0.0000 0.0099 0.0047 0.0189 0.0952 22 C :fxxz -0.3240 -0.3391 -0.0026 0.3573 0.0250 0.5036 2.0095 23 C :fyyz -0.3240 -0.3391 0.0026 0.3573 0.0250 0.5036 2.0095 24 C :fzzz -0.3528 -0.1943 0.0000 0.2951 -0.0064 0.5696 1.9858 25 C :g500 0.0081 -0.0012 -0.0966 -0.0106 0.0042 -0.0450 0.0449 26 C :g500 0.0162 -0.0024 0.0000 -0.0212 0.0085 -0.0901 0.0898 27 C :g500 -0.0029 0.0095 -0.0964 0.0123 -0.0372 0.0354 -0.0775 28 C :g500 0.0081 -0.0012 0.0966 -0.0106 0.0042 -0.0450 0.0449 29 C :g500 -0.0029 0.0095 0.0964 0.0123 -0.0372 0.0354 -0.0775 30 C :g500 -0.0136 0.0254 -0.0000 0.0088 -0.0470 0.0869 -0.1306 31 O :s 0.0249 0.0484 0.0000 0.1249 0.0233 -0.0289 -0.0035 32 O :s -0.0994 0.0362 0.0000 0.1669 0.0181 -0.1195 -0.0474 33 O :s -0.2951 -0.3857 0.0000 -1.5061 -0.3591 0.4219 -0.2136 34 O :s -0.3700 -0.0875 -0.0000 -1.9482 -0.4424 0.6145 -0.9935 35 O :s 2.6646 -0.7679 0.0000 13.0679 3.1979 -5.7171 9.1852 36 O :pz 0.5034 -0.3735 -0.0000 0.1957 -0.1670 0.4110 -0.3575 37 O :pz 0.0696 0.2939 0.0000 -0.4941 0.1793 -0.5616 0.7270 38 O :pz -0.2957 -1.3245 -0.0000 1.9466 -0.7676 2.2229 -2.6574 39 O :pz 0.0585 2.5709 0.0000 -3.5581 0.0985 0.5017 -2.8686 40 O :dxx -0.0115 -0.0154 -0.0038 -0.0499 -0.0095 0.0117 -0.0042 41 O :dyy -0.0115 -0.0154 0.0038 -0.0499 -0.0095 0.0117 -0.0042 42 O :dzz -0.0075 -0.0214 0.0000 -0.0502 -0.0091 0.0089 0.0098 43 O :dxx -0.0234 -0.0408 0.0082 -0.0958 -0.0235 0.0235 0.0019 44 O :dyy -0.0234 -0.0408 -0.0082 -0.0958 -0.0235 0.0235 0.0019 45 O :dzz -0.0157 0.0157 -0.0000 -0.1330 -0.0445 0.0641 -0.1036 46 O :dxx -0.2930 -0.2171 -0.0222 -1.4880 -0.3400 0.4284 -0.3761 47 O :dyy -0.2930 -0.2171 0.0222 -1.4880 -0.3400 0.4284 -0.3761 48 O :dzz -0.2154 -0.6206 -0.0000 -1.2393 -0.2940 0.3374 -0.2173 49 O :fxxz 0.0012 0.0150 0.0009 -0.0112 0.0026 -0.0079 0.0095 50 O :fyyz 0.0012 0.0150 -0.0009 -0.0112 0.0026 -0.0079 0.0095 52 O :fxxz 0.0332 0.1673 -0.0009 -0.2080 0.0730 -0.2191 0.2591 53 O :fyyz 0.0332 0.1673 0.0009 -0.2080 0.0730 -0.2191 0.2591 54 O :fzzz 0.0271 0.2148 0.0000 -0.2399 0.0649 -0.2129 0.2320 55 O :g500 -0.0037 -0.0049 -0.0010 -0.0166 -0.0042 0.0050 -0.0019 56 O :g500 -0.0075 -0.0098 0.0000 -0.0333 -0.0083 0.0099 -0.0037 57 O :g500 -0.0057 -0.0077 -0.0015 -0.0366 -0.0055 0.0071 -0.0074 58 O :g500 -0.0037 -0.0049 0.0010 -0.0166 -0.0042 0.0050 -0.0019 59 O :g500 -0.0057 -0.0077 0.0015 -0.0366 -0.0055 0.0071 -0.0074 60 O :g500 -0.0028 -0.0076 -0.0000 -0.0170 -0.0015 0.0011 0.0077 Orbital 15 10 C :dxx 0.0326 11 C :dyy -0.0326 13 C :dxx -0.1737 14 C :dyy 0.1737 16 C :dxx 0.1738 17 C :dyy -0.1738 19 C :fxxz 0.0116 20 C :fyyz -0.0116 22 C :fxxz -0.1014 23 C :fyyz 0.1014 25 C :g500 0.0150 27 C :g500 0.0156 28 C :g500 -0.0150 29 C :g500 -0.0156 40 O :dxx -0.0399 41 O :dyy 0.0399 43 O :dxx 0.1244 44 O :dyy -0.1244 46 O :dxx -0.5077 47 O :dyy 0.5077 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284 2 C :px -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456 3 C :px 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740 4 C :px -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083 5 C :dxz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666 6 C :dxz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514 7 C :dxz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002 8 C :fxxx -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 9 C :fxyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 10 C :fxzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047 11 C :fxxx -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 12 C :fxyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 13 C :fxzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524 14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514 17 O :px -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687 18 O :px 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905 19 O :px 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332 20 O :px -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476 21 O :dxz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546 22 O :dxz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239 23 O :dxz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095 24 O :fxxx -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 25 O :fxyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 26 O :fxzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028 27 O :fxxx -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 28 O :fxyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 29 O :fxzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756 Orbital 8 9 10 11 1 C :px 0.0463 0.0000 0.0611 -1.0288 2 C :px -0.1948 -0.0000 0.0633 2.5295 3 C :px 0.9658 -0.0000 -0.0741 -11.7078 4 C :px 0.0125 -0.0000 0.4936 1.3373 5 C :dxz -0.8444 0.0000 0.5782 0.0090 6 C :dxz 5.1134 -0.0000 -3.6122 -0.1105 7 C :dxz -0.7774 0.0000 0.9790 0.0422 8 C :fxxx -0.0085 -0.0229 0.0035 0.0956 9 C :fxyy -0.0085 0.0687 0.0035 0.0956 10 C :fxzz -0.0014 0.0000 -0.0403 0.1010 11 C :fxxx -0.1002 0.2149 -0.0967 1.6986 12 C :fxyy -0.1002 -0.6446 -0.0967 1.6986 13 C :fxzz -0.1669 0.0000 0.3040 1.6528 14 C :g500 -0.4359 0.0005 0.2931 0.0061 15 C :g500 -0.4359 -0.0014 0.2931 0.0061 16 C :g500 -0.4312 0.0000 0.3052 0.0106 17 O :px -0.4041 0.0000 -0.5110 -0.0872 18 O :px -2.0941 -0.0000 -3.1032 -0.5190 19 O :px 7.7598 0.0000 11.4160 1.8755 20 O :px -0.7851 -0.0000 -1.6749 -0.2607 21 O :dxz 0.0317 0.0000 -0.0120 0.0042 22 O :dxz -0.0897 0.0000 0.0596 -0.0357 23 O :dxz 0.5997 -0.0000 0.1619 0.0797 24 O :fxxx -0.0329 -0.0010 -0.0508 -0.0064 25 O :fxyy -0.0329 0.0030 -0.0508 -0.0064 26 O :fxzz -0.0359 0.0000 -0.0391 -0.0046 27 O :fxxx -0.8929 0.0080 -1.2980 -0.2021 28 O :fxyy -0.8929 -0.0241 -1.2980 -0.2021 29 O :fxzz -0.8722 -0.0000 -1.3864 -0.2095 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284 2 C :py -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456 3 C :py 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740 4 C :py -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083 5 C :dyz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666 6 C :dyz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514 7 C :dyz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002 8 C :fxxy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 9 C :fyyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101 10 C :fyzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047 11 C :fxxy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 12 C :fyyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644 13 C :fyzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524 14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331 16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514 17 O :py -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687 18 O :py 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905 19 O :py 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332 20 O :py -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476 21 O :dyz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546 22 O :dyz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239 23 O :dyz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095 24 O :fxxy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 25 O :fyyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023 26 O :fyzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028 27 O :fxxy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 28 O :fyyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767 29 O :fyzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756 Orbital 8 9 10 11 1 C :py 0.0463 0.0000 0.0611 -1.0288 2 C :py -0.1948 -0.0000 0.0633 2.5295 3 C :py 0.9658 -0.0000 -0.0741 -11.7078 4 C :py 0.0125 -0.0000 0.4936 1.3373 5 C :dyz -0.8444 0.0000 0.5782 0.0090 6 C :dyz 5.1134 -0.0000 -3.6122 -0.1105 7 C :dyz -0.7774 -0.0000 0.9790 0.0422 8 C :fxxy -0.0085 0.0687 0.0035 0.0956 9 C :fyyy -0.0085 -0.0229 0.0035 0.0956 10 C :fyzz -0.0014 0.0000 -0.0403 0.1010 11 C :fxxy -0.1002 -0.6446 -0.0967 1.6986 12 C :fyyy -0.1002 0.2149 -0.0967 1.6986 13 C :fyzz -0.1669 0.0000 0.3040 1.6528 14 C :g500 -0.4359 -0.0014 0.2931 0.0061 15 C :g500 -0.4359 0.0005 0.2931 0.0061 16 C :g500 -0.4312 0.0000 0.3052 0.0106 17 O :py -0.4041 -0.0000 -0.5110 -0.0872 18 O :py -2.0941 -0.0000 -3.1032 -0.5190 19 O :py 7.7598 0.0000 11.4160 1.8755 20 O :py -0.7851 0.0000 -1.6749 -0.2607 21 O :dyz 0.0317 0.0000 -0.0120 0.0042 22 O :dyz -0.0897 -0.0000 0.0596 -0.0357 23 O :dyz 0.5997 -0.0000 0.1619 0.0797 24 O :fxxy -0.0329 0.0030 -0.0508 -0.0064 25 O :fyyy -0.0329 -0.0010 -0.0508 -0.0064 26 O :fyzz -0.0359 -0.0000 -0.0391 -0.0046 27 O :fxxy -0.8929 -0.0241 -1.2980 -0.2021 28 O :fyyy -0.8929 0.0080 -1.2980 -0.2021 29 O :fyzz -0.8722 -0.0000 -1.3864 -0.2095 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4016 -0.0652 -1.1513 0.1311 0.8776 2.5313 -0.2751 2 C :dxy 2.0740 0.3475 6.9538 -0.7788 -3.8593 -11.5419 1.2523 3 C :dxy -1.2997 -0.3475 -1.2256 0.2599 0.4051 1.0019 -0.2594 4 C :fxyz -0.0001 -0.0231 -0.0048 -0.1043 -0.0261 0.0168 -0.0131 5 C :fxyz -0.0051 0.2028 0.0712 1.0574 0.3153 -0.1506 -0.1492 6 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316 7 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316 8 C :g500 -0.1928 -0.0312 -0.5955 0.0633 0.3010 1.2789 -0.1062 9 O :dxy -0.0076 0.0798 -0.0065 -0.0177 0.0173 0.0049 -0.0163 10 O :dxy 0.0164 -0.2487 0.0343 0.0349 -0.2477 -0.0380 -0.9722 11 O :dxy -0.0443 1.0155 -0.0063 -0.5201 0.0245 0.0460 0.8058 12 O :fxyz 0.0017 -0.0009 0.0036 0.0045 -0.0778 0.0346 0.0156 13 O :fxyz -0.0018 -0.0021 -0.0316 -0.0652 0.9125 -0.4298 -0.1841 14 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361 15 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361 16 O :g500 -0.0030 0.0150 -0.0029 -0.0020 0.0017 0.0061 -0.0403 Orbital 8 9 10 1 C :dxy -0.0000 -0.1220 0.0068 2 C :dxy 0.0000 0.5603 0.0344 3 C :dxy -0.0000 0.0318 -0.0587 4 C :fxyz -0.0000 0.1592 1.1855 5 C :fxyz 0.0000 0.1077 -0.6387 6 C :g500 -0.2887 -0.1637 0.0145 7 C :g500 0.2887 -0.1637 0.0145 8 C :g500 -0.0000 0.5891 -0.1213 9 O :dxy 0.0000 -0.0164 -0.0338 10 O :dxy -0.0000 0.0764 0.0924 11 O :dxy 0.0000 -0.2051 0.1811 12 O :fxyz 0.0000 -0.0175 0.0023 13 O :fxyz 0.0000 0.4480 -0.1537 14 O :g500 -0.0012 -0.0118 -0.0169 15 O :g500 0.0012 -0.0118 -0.0169 16 O :g500 0.0000 0.0511 -0.0196 Total CPU time used in SIRIUS : 2.68 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 14:08:06 2020 Host name : nazare066.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 : -113.0932967099862765 Iter. 1: Coupled cluster CC2 energy : -113.0871338031168420 Iter. 2: Coupled cluster CC2 energy : -113.1184421443695953 Iter. 3: Coupled cluster CC2 energy : -113.1519903645007332 Iter. 4: Coupled cluster CC2 energy : -113.1530279707328077 Iter. 5: Coupled cluster CC2 energy : -113.1512160173050603 Iter. 6: Coupled cluster CC2 energy : -113.1522407860107506 Iter. 7: Coupled cluster CC2 energy : -113.1521346825790886 Iter. 8: Coupled cluster CC2 energy : -113.1521064193936610 Iter. 9: Coupled cluster CC2 energy : -113.1521111668299824 Iter. 10: Coupled cluster CC2 energy : -113.1520992697642640 Iter. 11: Coupled cluster CC2 energy : -113.1520986535361146 Iter. 12: Coupled cluster CC2 energy : -113.1520952658607939 Iter. 13: Coupled cluster CC2 energy : -113.1520936637850667 Iter. 14: Coupled cluster CC2 energy : -113.1520931032634962 Iter. 15: Coupled cluster CC2 energy : -113.1520929498711183 Iter. 16: Coupled cluster CC2 energy : -113.1520929376785460 Iter. 17: Coupled cluster CC2 energy : -113.1520929463178362 CC2 energy converged to within 0.10D-07 is -113.152092946318 Final 2-norm of the CC vector function: 9.23275990D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5734392092 Total MP2 energy: -113.0932967100 Total CC2 energy: -113.1520929463 +--------------------------------------------+ ! 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.307 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2078778595 5.6566443029 2 0.2421231268 6.5885054305 3 0.4492377703 12.2243815698 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.944215086845233 @@ 1 2 -112.909969819478405 @@ 1 3 -112.702855175998906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6903 % Double Excitation Contribution : 8.3097 % ||T1||/||T2|| : 3.3218 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 | | -0.660186 | | 3 3 | 1 1 | 307 | | 0.660186 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.132764 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.067476 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.132764 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.067476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0052 % Double Excitation Contribution : 13.9948 % ||T1||/||T2|| : 2.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.199919 | | 2 2 | 1 1 | 276 | | 0.605059 | | 3 3 | 1 1 | 307 | | 0.605059 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.134562 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.224795 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.134562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.185478 Printed all double excitations greater than 0.074819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9804 % Double Excitation Contribution : 8.0196 % ||T1||/||T2|| : 3.3867 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 | | 0.811921 | | 1 1 | 2 5 | 222 | | -0.389338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.066938 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.103359 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.103359 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.064427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9170 Printed all single excitations greater than 0.191813 Printed all double excitations greater than 0.056638 -------------------------- 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.307 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1509276416 4.1069500443 2 0.1762689794 4.7965229219 3 0.3653761572 9.9423909936 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -113.001165304686651 @@ 1 2 -112.975823966947928 @@ 1 3 -112.786716789157580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8022 % Double Excitation Contribution (+/-): 1.4419 % / 0.7559 % ||T1||/||T2|| : 6.6708 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 | | 0.678630 | | 3 3 | 1 1 | 307 | | 0.678630 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.092431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3810 % Double Excitation Contribution (+/-): 0.4571 % / 2.1619 % ||T1||/||T2|| : 6.0977 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 | | 0.679608 | | 3 3 | 1 1 | 307 | | -0.679608 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.107390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1770 % Double Excitation Contribution (+/-): 0.6046 % / 1.2184 % ||T1||/||T2|| : 7.3386 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 | | -0.501338 | | 1 1 | 2 5 | 222 | | 0.633397 | | 1 1 | 3 5 | 223 | | -0.529309 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.028224 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.027927 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.034922 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.028224 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.027927 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.034922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.027003 ******************************************************************************* -------------------------- 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.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2149414382 5.8488540571 2 0.4096720208 11.1477427592 3 0.4362974792 11.8722583356 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.937151508133852 @@ 2 2 -112.742420925475074 @@ 2 3 -112.715795467144048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4650 % Double Excitation Contribution : 7.5350 % ||T1||/||T2|| : 3.5031 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 | | 0.937062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069946 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.107142 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.061313 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.192317 Printed all double excitations greater than 0.054900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4617 % Double Excitation Contribution : 8.5383 % ||T1||/||T2|| : 3.2729 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 | | -0.551990 | | 1 2 | 2 1 | 157 | | 0.591083 | | 1 2 | 3 1 | 158 | | -0.380528 | | 2 1 | 1 4 | 94 | | 0.309246 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082678 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061053 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.104124 | | 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.084756 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.096891 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.077536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5904 % Double Excitation Contribution : 12.4096 % ||T1||/||T2|| : 2.6567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.607127 | | 2 1 | 1 4 | 94 | | -0.652569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.165992 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.139637 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.103000 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.091844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.187180 Printed all double excitations greater than 0.070454 ******************************************************************************* -------------------------- 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.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1700645344 4.6276913859 2 0.3411096669 9.2820662047 3 0.3866269785 10.5206552579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.982028411921718 @@ 2 2 -112.810983279384658 @@ 2 3 -112.765465967819452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2748 % Double Excitation Contribution (+/-): 0.5030 % / 1.2222 % ||T1||/||T2|| : 7.5475 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 | | 0.946219 | | 2 1 | 2 5 | 126 | | -0.203418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039052 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.050789 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.038429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6541 % Double Excitation Contribution (+/-): 0.8600 % / 2.4859 % ||T1||/||T2|| : 5.3747 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 | | -0.206005 | | 2 1 | 1 4 | 94 | | -0.890689 | | 2 1 | 2 4 | 95 | | 0.213582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.066036 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.063096 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.081189 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.039806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.5618 % / 1.6302 % ||T1||/||T2|| : 6.6798 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 | | -0.522145 | | 1 2 | 2 1 | 157 | | 0.656023 | | 1 2 | 3 1 | 158 | | -0.469328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.040018 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | 0.031611 | | 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | -0.035555 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.047617 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.036832 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.041692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 ******************************************************************************* -------------------------- 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.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2149414382 5.8488540571 2 0.4096720208 11.1477427592 3 0.4362974792 11.8722583356 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.937151508133837 @@ 3 2 -112.742420925475088 @@ 3 3 -112.715795467144048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4650 % Double Excitation Contribution : 7.5350 % ||T1||/||T2|| : 3.5031 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 | | 0.937062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069946 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127052 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.061313 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.107142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.192317 Printed all double excitations greater than 0.054900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4617 % Double Excitation Contribution : 8.5383 % ||T1||/||T2|| : 3.2729 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 | | -0.551990 | | 1 3 | 2 1 | 173 | | 0.591083 | | 1 3 | 3 1 | 174 | | -0.380528 | | 3 1 | 1 4 | 94 | | 0.309246 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061053 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082678 | | 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.084756 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.104124 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.077536 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.096891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5904 % Double Excitation Contribution : 12.4096 % ||T1||/||T2|| : 2.6567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.607127 | | 3 1 | 1 4 | 94 | | -0.652569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.139637 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.165992 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.091844 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.103000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.187180 Printed all double excitations greater than 0.070454 ******************************************************************************* -------------------------- 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.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1700645344 4.6276913859 2 0.3411096669 9.2820662047 3 0.3866269785 10.5206552579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.982028411921718 @@ 3 2 -112.810983279384658 @@ 3 3 -112.765465967819466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2748 % Double Excitation Contribution (+/-): 0.5030 % / 1.2222 % ||T1||/||T2|| : 7.5475 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 | | 0.946219 | | 3 1 | 2 5 | 126 | | -0.203418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038429 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.050789 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6541 % Double Excitation Contribution (+/-): 0.8600 % / 2.4859 % ||T1||/||T2|| : 5.3747 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 | | -0.206005 | | 3 1 | 1 4 | 94 | | -0.890689 | | 3 1 | 2 4 | 95 | | 0.213582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.081189 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.066036 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.039806 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.063096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196626 Printed all double excitations greater than 0.036584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8079 % Double Excitation Contribution (+/-): 0.5618 % / 1.6302 % ||T1||/||T2|| : 6.6798 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 | | -0.522145 | | 1 3 | 2 1 | 173 | | 0.656023 | | 1 3 | 3 1 | 174 | | -0.469328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | -0.035555 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.040018 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.041692 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.047617 | | 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | -0.031611 | | 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.036832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029611 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971150745 5.3637740263 2 0.2078787962 5.6566697920 3 0.5179340588 14.0937026707 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.954977871798093 @@ 4 2 -112.944214150136673 @@ 4 3 -112.634158887471614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1431 % Double Excitation Contribution : 9.8569 % ||T1||/||T2|| : 3.0241 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 | | -0.654584 | | 3 2 | 1 1 | 81 | | 0.654612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.118067 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.118067 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.118066 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.118068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.189887 Printed all double excitations greater than 0.062791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3748 % Double Excitation Contribution : 11.6252 % ||T1||/||T2|| : 2.7572 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 | | 0.648124 | | 3 2 | 1 1 | 81 | | 0.648154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.125941 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.125941 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.134742 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.134743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.188016 Printed all double excitations greater than 0.068191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5056 % Double Excitation Contribution : 12.4944 % ||T1||/||T2|| : 2.6464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.635932 | | 3 2 | 2 1 | 82 | | 0.636262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.145933 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.137018 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.136943 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.145850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.187089 Printed all double excitations greater than 0.070695 ******************************************************************************* -------------------------- 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.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762658743 4.7964384282 2 0.1955182887 5.3203232734 3 0.5192476726 14.1294479192 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.975827072037291 @@ 4 2 -112.956574657634363 @@ 4 3 -112.632845273721017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3810 % Double Excitation Contribution (+/-): 0.4571 % / 2.1619 % ||T1||/||T2|| : 6.0977 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 | | 0.679640 | | 3 2 | 1 1 | 81 | | 0.679582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051388 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.051392 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055998 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7824 % Double Excitation Contribution (+/-): 0.5000 % / 2.7177 % ||T1||/||T2|| : 5.4844 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 | | 0.678422 | | 3 2 | 1 1 | 81 | | -0.678411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.056391 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056392 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065605 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.065603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6494 % Double Excitation Contribution (+/-): 1.1840 % / 3.1666 % ||T1||/||T2|| : 4.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.667884 | | 3 2 | 2 1 | 82 | | 0.668011 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.055326 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.074565 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.069909 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.055315 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.069895 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.074550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041716 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 : -113.1520929463178362 Iter. 1: Coupled cluster CCSD energy : -113.0097692314465831 Iter. 2: Coupled cluster CCSD energy : -113.0598520946944490 Iter. 3: Coupled cluster CCSD energy : -113.0751910467268289 Iter. 4: Coupled cluster CCSD energy : -113.0741024542261783 Iter. 5: Coupled cluster CCSD energy : -113.0729924843673047 Iter. 6: Coupled cluster CCSD energy : -113.0724771867891292 Iter. 7: Coupled cluster CCSD energy : -113.0721383135653468 Iter. 8: Coupled cluster CCSD energy : -113.0721279351489557 Iter. 9: Coupled cluster CCSD energy : -113.0721184751544115 Iter. 10: Coupled cluster CCSD energy : -113.0721215788991572 Iter. 11: Coupled cluster CCSD energy : -113.0721159884646170 Iter. 12: Coupled cluster CCSD energy : -113.0721167047810241 Iter. 13: Coupled cluster CCSD energy : -113.0721160812128403 Iter. 14: Coupled cluster CCSD energy : -113.0721159146878136 Iter. 15: Coupled cluster CCSD energy : -113.0721158627534351 Iter. 16: Coupled cluster CCSD energy : -113.0721159100791198 Iter. 17: Coupled cluster CCSD energy : -113.0721159047477897 CCSD energy converged to within 0.10D-07 is -113.072115904748 Final 2-norm of the CC vector function: 9.34693169D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5734392092 Total RSTAR energy: -113.1520929463 Total CCSD energy: -113.0721159047 +--------------------------------------------+ ! 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 0.1556263446 4.2348082548 2 0.2675000249 7.2790459549 3 0.4710094567 12.8168192936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.916489560196055 @@ 1 2 -112.804615879804871 @@ 1 3 -112.601106448017006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6801 % Double Excitation Contribution : 8.3199 % ||T1||/||T2|| : 3.3195 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 | | -0.661357 | | 3 3 | 1 1 | 307 | | 0.661357 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136110 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.191499 Printed all double excitations greater than 0.057689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3645 % Double Excitation Contribution : 8.6355 % ||T1||/||T2|| : 3.2527 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 | | -0.228608 | | 1 1 | 3 5 | 223 | | 0.305100 | | 2 2 | 1 1 | 276 | | 0.584648 | | 3 3 | 1 1 | 307 | | 0.584648 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.117076 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.121951 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.117076 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.070951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.191170 Printed all double excitations greater than 0.058772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9055 % Double Excitation Contribution : 9.0945 % ||T1||/||T2|| : 3.1616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | 0.207442 | | 1 1 | 1 5 | 221 | | 0.846882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.063574 | | 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.077121 | | 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.077121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8810 Printed all single excitations greater than 0.190689 Printed all double excitations greater than 0.060314 -------------------------- 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 0.1056971352 2.8761653556 2 0.1317983059 3.5864143399 3 0.3441925397 9.3659554399 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.966418769556924 @@ 1 2 -112.940317598853099 @@ 1 3 -112.727923365051282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3595 % Double Excitation Contribution (+/-): 0.8365 % / 0.8040 % ||T1||/||T2|| : 7.7431 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 | | 0.680792 | | 3 3 | 1 1 | 307 | | 0.680792 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.064467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9236 % Double Excitation Contribution (+/-): 0.2679 % / 1.8086 % ||T1||/||T2|| : 6.8673 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 | | 0.682502 | | 3 3 | 1 1 | 307 | | -0.682502 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.091011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4951 % Double Excitation Contribution (+/-): 0.2893 % / 1.2156 % ||T1||/||T2|| : 8.0900 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 | | -0.496577 | | 1 1 | 2 5 | 222 | | 0.585197 | | 1 1 | 3 5 | 223 | | -0.590876 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.025471 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.024552 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.025471 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.024552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024535 ******************************************************************************* -------------------------- 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 0.1891670106 5.1474962041 2 0.3663447479 9.9687476878 3 0.4097118028 11.1488252815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.882948894191671 @@ 2 2 -112.705771156869872 @@ 2 3 -112.662404101941476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6293 % Double Excitation Contribution : 6.3707 % ||T1||/||T2|| : 3.8337 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 | | 0.940520 | | 2 1 | 2 5 | 126 | | -0.197048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.068872 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.062612 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090222 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.052981 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.086419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193525 Printed all double excitations greater than 0.050480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8706 % Double Excitation Contribution : 10.1294 % ||T1||/||T2|| : 2.9786 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 | | -0.501186 | | 1 2 | 2 1 | 157 | | 0.583966 | | 1 2 | 3 1 | 158 | | -0.481363 | | 2 1 | 1 4 | 94 | | 0.222231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.109651 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.086476 | | 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.081465 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.083690 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.100088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189600 Printed all double excitations greater than 0.063653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6810 % Double Excitation Contribution : 34.3190 % ||T1||/||T2|| : 1.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.250733 | | 1 2 | 3 1 | 158 | | -0.176407 | | 2 1 | 1 4 | 94 | | -0.708902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.360669 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.167625 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.175456 | | 4 1 1 3 | 14 7 3 1 | 46 178 | 101342 | -0.144598 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.236145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.162088 Printed all double excitations greater than 0.117165 ******************************************************************************* -------------------------- 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 0.1404417519 3.8216144695 2 0.3181657516 8.6577305088 3 0.3403790900 9.2621861953 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.931674152867501 @@ 2 2 -112.753950153164311 @@ 2 3 -112.731736814738909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.2427 % / 1.1800 % ||T1||/||T2|| : 8.3239 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 | | 0.949976 | | 2 1 | 2 5 | 126 | | -0.215687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024330 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037950 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8081 % Double Excitation Contribution (+/-): 0.3247 % / 2.8671 % ||T1||/||T2|| : 5.5072 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 | | -0.337165 | | 1 2 | 2 1 | 157 | | 0.347418 | | 1 2 | 3 1 | 158 | | -0.361082 | | 2 1 | 1 4 | 94 | | -0.727948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.074714 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.039669 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.051414 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.064724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7652 % Double Excitation Contribution (+/-): 0.3184 % / 2.9164 % ||T1||/||T2|| : 5.4693 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 | | -0.422405 | | 1 2 | 2 1 | 157 | | 0.539990 | | 1 2 | 3 1 | 158 | | -0.461808 | | 2 1 | 1 4 | 94 | | 0.484689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.054880 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.049280 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.041123 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.045358 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.059190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035971 ******************************************************************************* -------------------------- 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 0.1891670106 5.1474962041 2 0.3663447479 9.9687476878 3 0.4097118028 11.1488252815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.882948894191671 @@ 3 2 -112.705771156869872 @@ 3 3 -112.662404101941476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6293 % Double Excitation Contribution : 6.3707 % ||T1||/||T2|| : 3.8337 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 | | 0.940520 | | 3 1 | 2 5 | 126 | | -0.197048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.068872 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.086419 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.052981 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090222 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.062612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193525 Printed all double excitations greater than 0.050480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8706 % Double Excitation Contribution : 10.1294 % ||T1||/||T2|| : 2.9786 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 | | -0.501186 | | 1 3 | 2 1 | 173 | | 0.583966 | | 1 3 | 3 1 | 174 | | -0.481363 | | 3 1 | 1 4 | 94 | | 0.222231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083690 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.109651 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.086476 | | 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.081465 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.100088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189600 Printed all double excitations greater than 0.063653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.6810 % Double Excitation Contribution : 34.3190 % ||T1||/||T2|| : 1.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.250733 | | 1 3 | 3 1 | 174 | | -0.176407 | | 3 1 | 1 4 | 94 | | -0.708902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.175456 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.167625 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.360669 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.236145 | | 2 2 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.144598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.162088 Printed all double excitations greater than 0.117165 ******************************************************************************* -------------------------- 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 0.1404417519 3.8216144695 2 0.3181657516 8.6577305088 3 0.3403790900 9.2621861953 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.931674152867501 @@ 3 2 -112.753950153164325 @@ 3 3 -112.731736814738909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5773 % Double Excitation Contribution (+/-): 0.2427 % / 1.1800 % ||T1||/||T2|| : 8.3239 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 | | 0.949976 | | 3 1 | 2 5 | 126 | | -0.215687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040068 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.037950 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8081 % Double Excitation Contribution (+/-): 0.3247 % / 2.8671 % ||T1||/||T2|| : 5.5072 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 | | -0.337165 | | 1 3 | 2 1 | 173 | | 0.347418 | | 1 3 | 3 1 | 174 | | -0.361082 | | 3 1 | 1 4 | 94 | | -0.727948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.074714 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.039669 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.064724 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7652 % Double Excitation Contribution (+/-): 0.3184 % / 2.9164 % ||T1||/||T2|| : 5.4693 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 | | -0.422405 | | 1 3 | 2 1 | 173 | | 0.539990 | | 1 3 | 3 1 | 174 | | -0.461808 | | 3 1 | 1 4 | 94 | | 0.484689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.049280 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.054880 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.041123 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.059190 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.045358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.035971 ******************************************************************************* -------------------------- 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 0.1524914103 4.1495023544 2 0.1556269234 4.2348240058 3 0.5211994951 14.1825597124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.919624494448072 @@ 4 2 -112.916488981357062 @@ 4 3 -112.550916409603630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1170 % Double Excitation Contribution : 8.8830 % ||T1||/||T2|| : 3.2027 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 | | -0.659313 | | 3 2 | 1 1 | 81 | | 0.659313 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112289 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.112289 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.112289 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.190910 Printed all double excitations greater than 0.059609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2570 % Double Excitation Contribution : 11.7430 % ||T1||/||T2|| : 2.7415 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 | | 0.648890 | | 3 2 | 1 1 | 81 | | 0.648894 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127052 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127051 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.140036 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.140037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.187890 Printed all double excitations greater than 0.068536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9528 % Double Excitation Contribution : 9.0472 % ||T1||/||T2|| : 3.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.653754 | | 3 2 | 2 1 | 82 | | 0.653893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.112847 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.081788 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.081771 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.112822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.190738 Printed all double excitations greater than 0.060157 ******************************************************************************* -------------------------- 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 0.1317981562 3.5864102658 2 0.1467319920 3.9927806113 3 0.5197623609 14.1434532993 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.940317748574060 @@ 4 2 -112.925383912706195 @@ 4 3 -112.552353543885587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9236 % Double Excitation Contribution (+/-): 0.2679 % / 1.8085 % ||T1||/||T2|| : 6.8673 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 | | 0.682501 | | 3 2 | 1 1 | 81 | | 0.682501 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.039956 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.039956 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051053 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1878 % Double Excitation Contribution (+/-): 0.2539 % / 2.5583 % ||T1||/||T2|| : 5.8787 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 | | 0.681077 | | 3 2 | 1 1 | 81 | | -0.681077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.047619 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.047619 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065799 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.065799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2042 % Double Excitation Contribution (+/-): 0.3651 % / 2.4307 % ||T1||/||T2|| : 5.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.676129 | | 3 2 | 2 1 | 82 | | 0.676231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.056969 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.043958 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.043951 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.056961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197184 Printed all double excitations greater than 0.033441 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 : -113.0721159047477897 Iter. 1: Coupled cluster CC3 energy : -113.1321379387557897 Iter. 2: Coupled cluster CC3 energy : -113.1239594372896704 Iter. 3: Coupled cluster CC3 energy : -113.1282560981030798 Iter. 4: Coupled cluster CC3 energy : -113.1307336698985040 Iter. 5: Coupled cluster CC3 energy : -113.1305953882227868 Iter. 6: Coupled cluster CC3 energy : -113.1307179472159987 Iter. 7: Coupled cluster CC3 energy : -113.1307568279217008 Iter. 8: Coupled cluster CC3 energy : -113.1307575463470698 Iter. 9: Coupled cluster CC3 energy : -113.1307584044334504 Iter. 10: Coupled cluster CC3 energy : -113.1307581775119218 Iter. 11: Coupled cluster CC3 energy : -113.1307588190633879 Iter. 12: Coupled cluster CC3 energy : -113.1307592677169538 Iter. 13: Coupled cluster CC3 energy : -113.1307593118063295 Iter. 14: Coupled cluster CC3 energy : -113.1307593920250554 Iter. 15: Coupled cluster CC3 energy : -113.1307593996323817 CC3 energy converged to within 0.10D-07 is -113.130759399632 Final 2-norm of the CC vector function: 1.04191338D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5734392092 Total RSTAR energy: -113.0721159047 Total CC3 energy: -113.1307593996 +--------------------------------------------+ ! 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= 0.471009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1707135174 4.6453511113 2 0.2760536851 7.5118028886 3 0.3971972056 10.8082857699 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.960045882250171 @@ 1 2 -112.854705714503964 @@ 1 3 -112.733562193988206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2147 % Double Excitation Contribution : 14.7853 % ||T1||/||T2|| : 2.4007 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 | | -0.637303 | | 3 3 | 1 1 | 307 | | 0.637303 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.200526 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.099800 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.200526 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.099800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.184624 Printed all double excitations greater than 0.076903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8484 % Double Excitation Contribution : 37.1516 % ||T1||/||T2|| : 1.3006 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 | | 0.179913 | | 1 1 | 2 5 | 222 | | -0.260828 | | 1 1 | 3 5 | 223 | | 0.301453 | | 2 2 | 1 1 | 276 | | 0.433406 | | 3 3 | 1 1 | 307 | | 0.433406 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.242386 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.126879 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.382868 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.242386 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.126879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.158554 Printed all double excitations greater than 0.121904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7815 % Double Excitation Contribution : 77.2185 % ||T1||/||T2|| : 0.5432 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 | | -0.158411 | | 1 1 | 2 5 | 222 | | 0.282711 | | 1 1 | 3 5 | 223 | | -0.169569 | | 2 2 | 2 1 | 277 | | 0.180605 | | 3 3 | 2 1 | 308 | | 0.180605 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.562001 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.488777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8682 Printed all single excitations greater than 0.095460 Printed all double excitations greater than 0.175748 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= 0.397197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171746 4.673434 2 0.272606 7.417998 3 0.422179 11.488071 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= 0.422179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171407 4.664225 2 0.273468 7.441436 3 0.415128 11.296198 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= 0.415128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171507 4.666930 2 0.273200 7.434157 3 0.417246 11.353848 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= 0.417246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171478 4.666154 2 0.273278 7.436263 3 0.416622 11.336852 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= 0.416622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171482 4.666272 2 0.273256 7.435662 3 0.416808 11.341909 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= 0.416808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171481 4.666237 2 0.273261 7.435819 3 0.416757 11.340524 Converged root to diff. 0.000051 for root 3 in 7 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.714002799609119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7745 % Double Excitation Contribution : 14.2255 % ||T1||/||T2|| : 2.4555 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 | | -0.639497 | | 3 3 | 1 1 | 307 | | 0.639497 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.195214 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.097037 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.195214 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.097037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.185229 Printed all double excitations greater than 0.075433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.0352 % Double Excitation Contribution : 30.9648 % ||T1||/||T2|| : 1.4931 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 | | 0.179810 | | 1 1 | 2 5 | 222 | | -0.256460 | | 1 1 | 3 5 | 223 | | 0.302958 | | 2 2 | 1 1 | 276 | | 0.469898 | | 3 3 | 1 1 | 307 | | 0.469898 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.225982 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.115830 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.330605 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.225982 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.115830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.166175 Printed all double excitations greater than 0.111292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9679 % Double Excitation Contribution : 74.0321 % ||T1||/||T2|| : 0.5923 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 | | -0.244258 | | 1 1 | 2 5 | 222 | | 0.326829 | | 1 1 | 3 5 | 223 | | -0.175609 | | 2 2 | 2 1 | 277 | | 0.146051 | | 3 3 | 2 1 | 308 | | 0.146051 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.396117 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.634578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8942 Printed all single excitations greater than 0.101917 Printed all double excitations greater than 0.172084 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= 0.273261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173228 4.713784 2 0.270523 7.361294 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= 0.270523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173260 4.714644 2 0.270503 7.360762 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.860256358620830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9362 % Double Excitation Contribution : 13.0638 % ||T1||/||T2|| : 2.5797 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 | | -0.644023 | | 3 3 | 1 1 | 307 | | 0.644023 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.183894 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.090959 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.183894 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.090959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.186479 Printed all double excitations greater than 0.072288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3772 % Double Excitation Contribution : 22.6228 % ||T1||/||T2|| : 1.8494 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 | | 0.178236 | | 1 1 | 2 5 | 222 | | -0.247625 | | 1 1 | 3 5 | 223 | | 0.301905 | | 2 2 | 1 1 | 276 | | 0.517076 | | 3 3 | 1 1 | 307 | | 0.517076 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.197138 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.097238 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.251441 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.197138 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.097238 | | 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.114247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.175929 Printed all double excitations greater than 0.095127 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174255 4.741712 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174244 4.741423 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.956515303247329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5061 % Double Excitation Contribution : 12.4939 % ||T1||/||T2|| : 2.6465 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 | | -0.646237 | | 3 3 | 1 1 | 307 | | 0.646237 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.178157 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.087797 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.178157 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.087797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.187089 Printed all double excitations greater than 0.070693 -------------------------- 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= 0.344193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1317882733 3.5861413404 2 0.1541752962 4.1953232206 3 0.3399700338 9.2510552108 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.998971126286591 @@ 1 2 -112.976584103431037 @@ 1 3 -112.790789365789209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8771 % Double Excitation Contribution (+/-): 2.1544 % / 0.9685 % ||T1||/||T2|| : 5.5697 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 | | 0.675600 | | 3 3 | 1 1 | 307 | | 0.675600 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.119121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9341 % Double Excitation Contribution (+/-): 0.3008 % / 3.7652 % ||T1||/||T2|| : 4.8574 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 | | 0.675446 | | 3 3 | 1 1 | 307 | | -0.675446 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.151020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8688 % Double Excitation Contribution (+/-): 0.3775 % / 1.7537 % ||T1||/||T2|| : 6.7766 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 | | -0.505863 | | 1 1 | 2 5 | 222 | | 0.598438 | | 1 1 | 3 5 | 223 | | -0.559595 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.032461 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.032461 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.029881 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197857 Printed all double excitations greater than 0.029197 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= 0.339970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131769 3.585614 2 0.154186 4.195624 3 0.340018 9.252368 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.790741113442621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8901 % Double Excitation Contribution (+/-): 2.1418 % / 0.9680 % ||T1||/||T2|| : 5.5817 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 | | 0.675649 | | 3 3 | 1 1 | 307 | | 0.675649 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9494 % Double Excitation Contribution (+/-): 0.3005 % / 3.7501 % ||T1||/||T2|| : 4.8670 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 | | 0.675503 | | 3 3 | 1 1 | 307 | | -0.675503 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.150622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8700 % Double Excitation Contribution (+/-): 0.3772 % / 1.7528 % ||T1||/||T2|| : 6.7786 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 | | -0.505854 | | 1 1 | 2 5 | 222 | | 0.598457 | | 1 1 | 3 5 | 223 | | -0.559606 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.032446 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.032446 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.029880 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.029880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029189 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= 0.154186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131026 3.565408 2 0.154571 4.206081 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= 0.154571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131030 3.565517 2 0.154574 4.206171 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.976185450280994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3211 % Double Excitation Contribution (+/-): 1.7167 % / 0.9622 % ||T1||/||T2|| : 6.0274 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 | | 0.677292 | | 3 3 | 1 1 | 307 | | 0.677292 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.102773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4811 % Double Excitation Contribution (+/-): 0.2976 % / 3.2213 % ||T1||/||T2|| : 5.2362 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 | | 0.677555 | | 3 3 | 1 1 | 307 | | -0.677555 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.135335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037518 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130966 3.563770 Converged root to diff. 0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.999793263742134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3592 % Double Excitation Contribution (+/-): 1.6794 % / 0.9614 % ||T1||/||T2|| : 6.0718 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 | | 0.677436 | | 3 3 | 1 1 | 307 | | 0.677436 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.101280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032501 ******************************************************************************* -------------------------- 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= 0.409712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1961584376 5.3377426116 2 0.3435678550 9.3489569053 3 0.3860011232 10.5036248681 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.934600962029748 @@ 2 2 -112.787191544605250 @@ 2 3 -112.744758276459038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8703 % Double Excitation Contribution : 10.1297 % ||T1||/||T2|| : 2.9786 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 | | 0.925861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078133 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099729 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.122037 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.073842 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.128187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189600 Printed all double excitations greater than 0.063654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3746 % Double Excitation Contribution : 65.6254 % ||T1||/||T2|| : 0.7237 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 | | 0.132452 | | 2 1 | 1 4 | 94 | | -0.527184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.555239 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.288429 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.170740 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.345956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.117260 Printed all double excitations greater than 0.162019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6417 % Double Excitation Contribution : 19.3583 % ||T1||/||T2|| : 2.0410 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 | | -0.491497 | | 1 2 | 2 1 | 157 | | 0.561831 | | 1 2 | 3 1 | 158 | | -0.470797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.101293 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088479 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.110862 | | 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.092848 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.124029 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.160778 | | 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.111706 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.173592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.179601 Printed all double excitations greater than 0.087996 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= 0.386001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196329 5.342380 2 0.344838 9.383527 3 0.386165 10.508093 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= 0.386165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196327 5.342335 2 0.344828 9.383253 3 0.386164 10.508048 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.744595732629392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0171 % Double Excitation Contribution : 9.9829 % ||T1||/||T2|| : 3.0028 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 | | 0.926607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078033 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.098646 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.120336 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072003 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.189755 Printed all double excitations greater than 0.063192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9259 % Double Excitation Contribution : 65.0741 % ||T1||/||T2|| : 0.7326 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 | | 0.137548 | | 2 1 | 1 4 | 94 | | -0.529014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.551542 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.283370 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.174009 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.346169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.118196 Printed all double excitations greater than 0.161337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7144 % Double Excitation Contribution : 19.2856 % ||T1||/||T2|| : 2.0458 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 | | -0.490858 | | 1 2 | 2 1 | 157 | | 0.562596 | | 1 2 | 3 1 | 158 | | -0.470382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.106437 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090112 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.109559 | | 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.092249 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.123157 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.157521 | | 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.110794 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.173846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.179682 Printed all double excitations greater than 0.087831 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= 0.344828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196634 5.350682 2 0.346907 9.439830 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= 0.346907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196617 5.350218 2 0.346806 9.437082 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= 0.346806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196618 5.350245 2 0.346812 9.437238 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.783947287399641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2365 % Double Excitation Contribution : 9.7635 % ||T1||/||T2|| : 3.0401 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 | | 0.927713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077879 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096991 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.117768 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069256 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.125543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189986 Printed all double excitations greater than 0.062493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8357 % Double Excitation Contribution : 64.1643 % ||T1||/||T2|| : 0.7473 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 | | 0.146175 | | 1 2 | 2 1 | 157 | | -0.122802 | | 2 1 | 1 4 | 94 | | -0.531525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.545630 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.275627 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.178860 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.345892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.119726 Printed all double excitations greater than 0.160205 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197761 5.381348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197749 5.381032 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.933010093855231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8824 % Double Excitation Contribution : 9.1176 % ||T1||/||T2|| : 3.1572 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 | | 0.930912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077341 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.091823 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110194 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.061279 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.120403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190664 Printed all double excitations greater than 0.060391 ******************************************************************************* -------------------------- 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= 0.340379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469502142 3.9987187390 2 0.3003978311 8.1742407980 3 0.3463262063 9.4240154617 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.983809185406699 @@ 2 2 -112.830361568529426 @@ 2 3 -112.784433193327800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6050 % Double Excitation Contribution (+/-): 0.4164 % / 1.9786 % ||T1||/||T2|| : 6.3838 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 | | 0.198639 | | 2 1 | 1 5 | 125 | | 0.941108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.042163 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.060921 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.053310 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038889 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9841 % Double Excitation Contribution (+/-): 3.6263 % / 17.3896 % ||T1||/||T2|| : 1.9386 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 | | -0.802371 | | 2 1 | 2 4 | 95 | | 0.184596 | | 2 1 | 1 5 | 125 | | 0.266247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.168829 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.227877 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136495 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.250764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.177746 Printed all double excitations greater than 0.091686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9307 % Double Excitation Contribution (+/-): 2.9349 % / 18.1344 % ||T1||/||T2|| : 1.9355 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 | | -0.469494 | | 1 2 | 2 1 | 157 | | 0.496704 | | 1 2 | 3 1 | 158 | | -0.479829 | | 2 1 | 1 4 | 94 | | -0.230977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.246506 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.139115 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.095766 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.105484 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.250831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.177686 Printed all double excitations greater than 0.091803 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= 0.346326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146889 3.997049 2 0.300167 8.167954 3 0.346186 9.420189 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= 0.346186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146890 3.997072 2 0.300168 8.167999 3 0.346187 9.420223 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.784572579768707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5989 % Double Excitation Contribution (+/-): 0.4176 % / 1.9835 % ||T1||/||T2|| : 6.3756 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 | | 0.198833 | | 2 1 | 1 5 | 125 | | 0.941048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.042256 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061015 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.053443 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038933 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8658 % Double Excitation Contribution (+/-): 3.6642 % / 17.4700 % ||T1||/||T2|| : 1.9318 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 | | -0.801512 | | 2 1 | 2 4 | 95 | | 0.184396 | | 2 1 | 1 5 | 125 | | 0.267335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.169814 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.228828 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136543 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.251251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.177613 Printed all double excitations greater than 0.091944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3538 % Double Excitation Contribution (+/-): 3.0118 % / 18.6344 % ||T1||/||T2|| : 1.9026 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 | | -0.466957 | | 1 2 | 2 1 | 157 | | 0.492897 | | 1 2 | 3 1 | 158 | | -0.476868 | | 2 1 | 1 4 | 94 | | -0.237708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.251128 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.141079 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.096281 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.106571 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.254360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.177035 Printed all double excitations greater than 0.093051 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= 0.300168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147356 4.009748 2 0.301867 8.214210 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= 0.301867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147343 4.009420 2 0.301811 8.212702 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.828948156209833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6433 % Double Excitation Contribution (+/-): 0.4098 % / 1.9469 % ||T1||/||T2|| : 6.4368 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 | | 0.941488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041570 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.060231 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.052509 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038604 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7251 % Double Excitation Contribution (+/-): 3.3749 % / 16.9001 % ||T1||/||T2|| : 1.9830 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 | | -0.807662 | | 2 1 | 2 4 | 95 | | 0.185871 | | 2 1 | 1 5 | 125 | | 0.259090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.162182 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.222167 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136054 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.247616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.178578 Printed all double excitations greater than 0.090055 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148788 4.048734 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148782 4.048566 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.981977339440803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7708 % Double Excitation Contribution (+/-): 0.3879 % / 1.8414 % ||T1||/||T2|| : 6.6226 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 | | 0.942772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039573 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.057988 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.049749 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.037485 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029861 ******************************************************************************* -------------------------- 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= 0.409712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1961584376 5.3377426116 2 0.3435678550 9.3489569053 3 0.3860011232 10.5036248681 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.934600962029748 @@ 3 2 -112.787191544605236 @@ 3 3 -112.744758276459024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8703 % Double Excitation Contribution : 10.1297 % ||T1||/||T2|| : 2.9786 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 | | 0.925861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078133 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.128187 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.073842 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.122037 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189600 Printed all double excitations greater than 0.063654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3746 % Double Excitation Contribution : 65.6254 % ||T1||/||T2|| : 0.7237 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 | | 0.132452 | | 3 1 | 1 4 | 94 | | -0.527184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.170740 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.288429 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.555239 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.345956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.117260 Printed all double excitations greater than 0.162019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6417 % Double Excitation Contribution : 19.3583 % ||T1||/||T2|| : 2.0410 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 | | -0.491497 | | 1 3 | 2 1 | 173 | | 0.561831 | | 1 3 | 3 1 | 174 | | -0.470797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088479 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.101293 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.110862 | | 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.092848 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.124029 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.173592 | | 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | 0.111706 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.160778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.179601 Printed all double excitations greater than 0.087996 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= 0.386001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196329 5.342380 2 0.344838 9.383527 3 0.386165 10.508093 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= 0.386165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196327 5.342335 2 0.344828 9.383253 3 0.386164 10.508048 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.744595732629378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0171 % Double Excitation Contribution : 9.9829 % ||T1||/||T2|| : 3.0028 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 | | 0.926607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078033 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127149 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072003 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.120336 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.098646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.189755 Printed all double excitations greater than 0.063192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9259 % Double Excitation Contribution : 65.0741 % ||T1||/||T2|| : 0.7326 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 | | 0.137548 | | 3 1 | 1 4 | 94 | | -0.529014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.174009 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.283370 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.551542 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.346169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.118196 Printed all double excitations greater than 0.161337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7144 % Double Excitation Contribution : 19.2856 % ||T1||/||T2|| : 2.0458 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 | | -0.490858 | | 1 3 | 2 1 | 173 | | 0.562596 | | 1 3 | 3 1 | 174 | | -0.470382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090112 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.106437 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.109559 | | 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.092249 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.123157 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.173846 | | 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | 0.110794 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.157521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.179682 Printed all double excitations greater than 0.087831 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= 0.344828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196634 5.350682 2 0.346907 9.439830 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= 0.346907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196617 5.350218 2 0.346806 9.437082 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= 0.346806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196618 5.350245 2 0.346812 9.437238 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.783947287399627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2365 % Double Excitation Contribution : 9.7635 % ||T1||/||T2|| : 3.0401 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 | | 0.927713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077879 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.125543 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069256 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.117768 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189986 Printed all double excitations greater than 0.062493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8357 % Double Excitation Contribution : 64.1643 % ||T1||/||T2|| : 0.7473 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 | | 0.146175 | | 1 3 | 2 1 | 173 | | -0.122802 | | 3 1 | 1 4 | 94 | | -0.531525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.178860 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.275627 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.545630 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.345892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.119726 Printed all double excitations greater than 0.160205 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197761 5.381348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197749 5.381032 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.933010093855231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8824 % Double Excitation Contribution : 9.1176 % ||T1||/||T2|| : 3.1572 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 | | 0.930912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077341 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.120403 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.061279 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110194 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.091823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.190664 Printed all double excitations greater than 0.060391 ******************************************************************************* -------------------------- 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= 0.340379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469502142 3.9987187390 2 0.3003978311 8.1742407980 3 0.3463262063 9.4240154617 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.983809185406699 @@ 3 2 -112.830361568529440 @@ 3 3 -112.784433193327800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6050 % Double Excitation Contribution (+/-): 0.4164 % / 1.9786 % ||T1||/||T2|| : 6.3838 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 | | 0.198639 | | 3 1 | 1 5 | 125 | | 0.941108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.053310 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.060921 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038701 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.042163 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197590 Printed all double excitations greater than 0.030952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9841 % Double Excitation Contribution (+/-): 3.6263 % / 17.3896 % ||T1||/||T2|| : 1.9386 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 | | -0.802371 | | 3 1 | 2 4 | 95 | | 0.184596 | | 3 1 | 1 5 | 125 | | 0.266247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.227877 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.168829 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.250764 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.177746 Printed all double excitations greater than 0.091686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9307 % Double Excitation Contribution (+/-): 2.9349 % / 18.1344 % ||T1||/||T2|| : 1.9355 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 | | -0.469494 | | 1 3 | 2 1 | 173 | | 0.496704 | | 1 3 | 3 1 | 174 | | -0.479829 | | 3 1 | 1 4 | 94 | | -0.230977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.095766 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.246506 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.139115 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.250831 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.105484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.177686 Printed all double excitations greater than 0.091803 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= 0.346326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146889 3.997049 2 0.300167 8.167954 3 0.346186 9.420189 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= 0.346186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146890 3.997072 2 0.300168 8.167999 3 0.346187 9.420223 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.784572579768692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5989 % Double Excitation Contribution (+/-): 0.4176 % / 1.9835 % ||T1||/||T2|| : 6.3756 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 | | 0.198833 | | 3 1 | 1 5 | 125 | | 0.941048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.053443 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061015 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038775 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.042256 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8658 % Double Excitation Contribution (+/-): 3.6642 % / 17.4700 % ||T1||/||T2|| : 1.9318 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 | | -0.801512 | | 3 1 | 2 4 | 95 | | 0.184396 | | 3 1 | 1 5 | 125 | | 0.267335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.228828 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.169814 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.251251 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.177613 Printed all double excitations greater than 0.091944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3538 % Double Excitation Contribution (+/-): 3.0118 % / 18.6344 % ||T1||/||T2|| : 1.9026 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 | | -0.466957 | | 1 3 | 2 1 | 173 | | 0.492897 | | 1 3 | 3 1 | 174 | | -0.476868 | | 3 1 | 1 4 | 94 | | -0.237708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.096281 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.251128 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.141079 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.254360 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.106571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.177035 Printed all double excitations greater than 0.093051 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= 0.300168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147356 4.009748 2 0.301867 8.214210 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= 0.301867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147343 4.009420 2 0.301811 8.212702 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.828948156209847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6433 % Double Excitation Contribution (+/-): 0.4098 % / 1.9469 % ||T1||/||T2|| : 6.4368 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 | | 0.941488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.052509 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.060231 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038199 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041570 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.197629 Printed all double excitations greater than 0.030703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7251 % Double Excitation Contribution (+/-): 3.3749 % / 16.9001 % ||T1||/||T2|| : 1.9830 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 | | -0.807662 | | 3 1 | 2 4 | 95 | | 0.185871 | | 3 1 | 1 5 | 125 | | 0.259090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.222167 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.162182 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.247616 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.178578 Printed all double excitations greater than 0.090055 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148788 4.048734 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148782 4.048566 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.981977339440803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7708 % Double Excitation Contribution (+/-): 0.3879 % / 1.8414 % ||T1||/||T2|| : 6.6226 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 | | 0.942772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.049749 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.057988 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036378 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039573 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.037485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197758 Printed all double excitations greater than 0.029861 ******************************************************************************* -------------------------- 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= 0.521199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1682415287 4.5780848783 2 0.1699247085 4.6238865303 3 0.4259589511 11.5909326769 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.962517870903483 @@ 4 2 -112.960834691113263 @@ 4 3 -112.704800448502539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5178 % Double Excitation Contribution : 19.4822 % ||T1||/||T2|| : 2.0329 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 | | -0.619261 | | 3 2 | 1 1 | 81 | | 0.619261 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.185297 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.185297 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.185297 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.185297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.179463 Printed all double excitations greater than 0.088277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7880 % Double Excitation Contribution : 22.2120 % ||T1||/||T2|| : 1.8714 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 | | 0.608790 | | 3 2 | 1 1 | 81 | | 0.608790 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.191421 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.191421 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.204035 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.204035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.176395 Printed all double excitations greater than 0.094259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2988 % Double Excitation Contribution : 98.7012 % ||T1||/||T2|| : 0.1147 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 | | 0.047655 | | 3 2 | 1 1 | 81 | | 0.047655 | | 4 1 | 1 5 | 65 | | -0.080027 | | 4 1 | 3 5 | 67 | | 0.031509 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.910829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9174 Printed all single excitations greater than 0.022793 Printed all double excitations greater than 0.198697 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= 0.425959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169177 4.603529 2 0.171360 4.662930 3 0.432089 11.757748 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= 0.432089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169119 4.601957 2 0.171274 4.660599 3 0.431721 11.747730 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= 0.431721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169126 4.602153 2 0.171282 4.660815 3 0.431743 11.748334 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.699016059369427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1660 % Double Excitation Contribution : 17.8340 % ||T1||/||T2|| : 2.1465 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 | | -0.625760 | | 3 2 | 1 1 | 81 | | 0.625760 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.175253 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.175253 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.175253 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.175253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.181291 Printed all double excitations greater than 0.084461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2999 % Double Excitation Contribution : 20.7001 % ||T1||/||T2|| : 1.9573 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 | | 0.614860 | | 3 2 | 1 1 | 81 | | 0.614860 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.182736 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.182736 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.195685 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.195685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.178101 Printed all double excitations greater than 0.090995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2468 % Double Excitation Contribution : 98.7532 % ||T1||/||T2|| : 0.1124 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 | | 0.042387 | | 3 2 | 1 1 | 81 | | 0.042387 | | 4 1 | 1 5 | 65 | | -0.083127 | | 4 1 | 3 5 | 67 | | 0.032288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.912574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.022332 Printed all double excitations greater than 0.198749 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= 0.171282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171216 4.659035 2 0.174272 4.742191 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= 0.174272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171193 4.658397 2 0.174242 4.741375 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.956517066325688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0807 % Double Excitation Contribution : 14.9193 % ||T1||/||T2|| : 2.3880 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 | | -0.637096 | | 3 2 | 1 1 | 81 | | 0.637096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156246 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.156246 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.156246 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.156246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.184478 Printed all double excitations greater than 0.077251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1021 % Double Excitation Contribution : 17.8979 % ||T1||/||T2|| : 2.1418 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 | | 0.625964 | | 3 2 | 1 1 | 81 | | 0.625964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.165890 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.165890 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.179252 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.179252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.181220 Printed all double excitations greater than 0.084612 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171219 4.659095 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.959540796246799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1024 % Double Excitation Contribution : 14.8976 % ||T1||/||T2|| : 2.3901 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 | | -0.637178 | | 3 2 | 1 1 | 81 | | 0.637178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156105 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.156105 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.156105 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.156105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.184502 Printed all double excitations greater than 0.077195 ******************************************************************************* -------------------------- 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= 0.519762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1540683742 4.1924137244 2 0.1635742681 4.4510822573 3 0.3798398086 10.3359669705 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.976691025452837 @@ 4 2 -112.967185131489757 @@ 4 3 -112.750919591017123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9949 % Double Excitation Contribution (+/-): 0.3020 % / 4.7030 % ||T1||/||T2|| : 4.3566 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 | | 0.671803 | | 3 2 | 1 1 | 81 | | 0.671802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.079257 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.079257 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.096120 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.096120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9012 % Double Excitation Contribution (+/-): 0.3112 % / 5.7876 % ||T1||/||T2|| : 3.9239 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 | | 0.668992 | | 3 2 | 1 1 | 81 | | -0.668992 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.085361 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.085361 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.108339 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.108339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.193805 Printed all double excitations greater than 0.049392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0278 % Double Excitation Contribution (+/-): 6.3464 % / 92.6257 % ||T1||/||T2|| : 0.1019 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 | | 0.070603 | | 3 2 | 1 1 | 81 | | -0.070603 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.227412 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.872353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.020277 Printed all double excitations greater than 0.198970 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= 0.379840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154128 4.194024 2 0.164813 4.484792 3 0.388846 10.581030 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= 0.388846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154118 4.193752 2 0.164738 4.482758 3 0.388316 10.566629 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= 0.388316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154111 4.193564 2 0.164733 4.482600 3 0.388348 10.567483 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.742411529833674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7516 % Double Excitation Contribution (+/-): 0.3015 % / 3.9470 % ||T1||/||T2|| : 4.7474 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 | | 0.674740 | | 3 2 | 1 1 | 81 | | 0.674740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.069503 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.069503 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.086489 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6829 % Double Excitation Contribution (+/-): 0.3057 % / 5.0115 % ||T1||/||T2|| : 4.2198 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 | | 0.672053 | | 3 2 | 1 1 | 81 | | -0.672053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.076301 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076301 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.099746 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.099746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8601 % Double Excitation Contribution (+/-): 6.5388 % / 92.6011 % ||T1||/||T2|| : 0.0931 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 | | 0.064575 | | 3 2 | 1 1 | 81 | | -0.064575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.231167 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.871883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.018548 Printed all double excitations greater than 0.199138 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= 0.164733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154541 4.205269 2 0.166407 4.528160 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= 0.166407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154555 4.205668 2 0.166420 4.528513 Converged root to diff. -0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.964339619056247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4574 % Double Excitation Contribution (+/-): 0.2980 % / 3.2446 % ||T1||/||T2|| : 5.2181 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 | | 0.677466 | | 3 2 | 1 1 | 81 | | 0.677466 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.059665 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.059665 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.076365 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.076365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4574 % Double Excitation Contribution (+/-): 0.2975 % / 4.2451 % ||T1||/||T2|| : 4.5841 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 | | 0.675072 | | 3 2 | 1 1 | 81 | | -0.675072 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.066800 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066800 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.090329 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.090329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042627 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154564 4.205891 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.976195735641696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4797 % Double Excitation Contribution (+/-): 0.2977 % / 3.2226 % ||T1||/||T2|| : 5.2352 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 | | 0.677549 | | 3 2 | 1 1 | 81 | | 0.677549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.059326 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.059326 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.076038 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.076038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037525 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5734392092 Total MP2 energy: -113.0932967100 Total CC2 energy: -113.1520929463 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2078779 | 5.65664 | 45623.916 | 91.69 | | ^1A1 | 2 | 0.2421231 | 6.58851 | 53139.884 | 86.01 | | ^1A1 | 3 | 0.4492378 | 12.22438 | 98596.293 | 91.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1509276 | 4.10695 | 33124.788 | 97.80 | | ^3A1 | 2 | 0.1762690 | 4.79652 | 38686.569 | 97.38 | | ^3A1 | 3 | 0.3653762 | 9.94239 | 80190.797 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2149414 | 5.84885 | 47174.192 | 92.46 | | ^1B1 | 2 | 0.4096720 | 11.14774 | 89912.615 | 91.46 | | ^1B1 | 3 | 0.4362975 | 11.87226 | 95756.228 | 87.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1700645 | 4.62769 | 37324.851 | 98.27 | | ^3B1 | 2 | 0.3411097 | 9.28207 | 74864.918 | 96.65 | | ^3B1 | 3 | 0.3866270 | 10.52066 | 84854.813 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2149414 | 5.84885 | 47174.192 | 92.46 | | ^1B2 | 2 | 0.4096720 | 11.14774 | 89912.615 | 91.46 | | ^1B2 | 3 | 0.4362975 | 11.87226 | 95756.228 | 87.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1700645 | 4.62769 | 37324.851 | 98.27 | | ^3B2 | 2 | 0.3411097 | 9.28207 | 74864.918 | 96.65 | | ^3B2 | 3 | 0.3866270 | 10.52066 | 84854.813 | 97.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1971151 | 5.36377 | 43261.758 | 90.14 | | ^1A2 | 2 | 0.2078788 | 5.65667 | 45624.122 | 88.37 | | ^1A2 | 3 | 0.5179341 | 14.09370 | 113673.386 | 87.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1762659 | 4.79644 | 38685.887 | 97.38 | | ^3A2 | 2 | 0.1955183 | 5.32032 | 42911.304 | 96.78 | | ^3A2 | 3 | 0.5192477 | 14.12945 | 113961.690 | 95.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9442150868 2 ^1A1 -112.9099698195 3 ^1A1 -112.7028551760 1 ^3A1 -113.0011653047 2 ^3A1 -112.9758239669 3 ^3A1 -112.7867167892 1 ^1B1 -112.9371515081 2 ^1B1 -112.7424209255 3 ^1B1 -112.7157954671 1 ^3B1 -112.9820284119 2 ^3B1 -112.8109832794 3 ^3B1 -112.7654659678 1 ^1B2 -112.9371515081 2 ^1B2 -112.7424209255 3 ^1B2 -112.7157954671 1 ^3B2 -112.9820284119 2 ^3B2 -112.8109832794 3 ^3B2 -112.7654659678 1 ^1A2 -112.9549778718 2 ^1A2 -112.9442141501 3 ^1A2 -112.6341588875 1 ^3A2 -112.9758270720 2 ^3A2 -112.9565746576 3 ^3A2 -112.6328452737 Total SCF energy: -112.5734392092 Total RSTAR energy: -113.1520929463 Total CCSD energy: -113.0721159047 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1556263 | 4.23481 | 34156.034 | 91.68 | | ^1A1 | 2 | 0.2675000 | 7.27905 | 58709.469 | 91.36 | | ^1A1 | 3 | 0.4710095 | 12.81682 | 103374.626 | 90.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1056971 | 2.87617 | 23197.840 | 98.36 | | ^3A1 | 2 | 0.1317983 | 3.58641 | 28926.384 | 97.92 | | ^3A1 | 3 | 0.3441925 | 9.36596 | 75541.530 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1891670 | 5.14750 | 41517.360 | 93.63 | | ^1B1 | 2 | 0.3663447 | 9.96875 | 80403.378 | 89.87 | | ^1B1 | 3 | 0.4097118 | 11.14883 | 89921.346 | 65.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1404418 | 3.82161 | 30823.401 | 98.58 | | ^3B1 | 2 | 0.3181658 | 8.65773 | 69829.310 | 96.81 | | ^3B1 | 3 | 0.3403791 | 9.26219 | 74704.575 | 96.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1891670 | 5.14750 | 41517.360 | 93.63 | | ^1B2 | 2 | 0.3663447 | 9.96875 | 80403.378 | 89.87 | | ^1B2 | 3 | 0.4097118 | 11.14883 | 89921.346 | 65.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1404418 | 3.82161 | 30823.401 | 98.58 | | ^3B2 | 2 | 0.3181658 | 8.65773 | 69829.310 | 96.81 | | ^3B2 | 3 | 0.3403791 | 9.26219 | 74704.575 | 96.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1524914 | 4.14950 | 33467.996 | 91.12 | | ^1A2 | 2 | 0.1556269 | 4.23482 | 34156.161 | 88.26 | | ^1A2 | 3 | 0.5211995 | 14.18256 | 114390.066 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1317982 | 3.58641 | 28926.351 | 97.92 | | ^3A2 | 2 | 0.1467320 | 3.99278 | 32203.950 | 97.19 | | ^3A2 | 3 | 0.5197624 | 14.14345 | 114074.651 | 97.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9164895602 2 ^1A1 -112.8046158798 3 ^1A1 -112.6011064480 1 ^3A1 -112.9664187696 2 ^3A1 -112.9403175989 3 ^3A1 -112.7279233651 1 ^1B1 -112.8829488942 2 ^1B1 -112.7057711569 3 ^1B1 -112.6624041019 1 ^3B1 -112.9316741529 2 ^3B1 -112.7539501532 3 ^3B1 -112.7317368147 1 ^1B2 -112.8829488942 2 ^1B2 -112.7057711569 3 ^1B2 -112.6624041019 1 ^3B2 -112.9316741529 2 ^3B2 -112.7539501532 3 ^3B2 -112.7317368147 1 ^1A2 -112.9196244944 2 ^1A2 -112.9164889814 3 ^1A2 -112.5509164096 1 ^3A2 -112.9403177486 2 ^3A2 -112.9253839127 3 ^3A2 -112.5523535439 Total SCF energy: -112.5734392092 Total RSTAR energy: -113.0721159047 Total CC3 energy: -113.1307593996 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1742441 | 4.74142 | 38242.158 | 87.51 | | ^1A1 | 2 | 0.2705030 | 7.36076 | 59368.555 | 77.38 | | ^1A1 | 3 | 0.4167566 | 11.34052 | 91467.500 | 25.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1309661 | 3.56377 | 28743.744 | 97.36 | | ^3A1 | 2 | 0.1545739 | 4.20617 | 33925.060 | 96.48 | | ^3A1 | 3 | 0.3400183 | 9.25237 | 74625.387 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1977493 | 5.38103 | 43400.956 | 90.88 | | ^1B1 | 2 | 0.3468121 | 9.43724 | 76116.460 | 35.84 | | ^1B1 | 3 | 0.3861637 | 10.50805 | 84753.128 | 80.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1487821 | 4.04857 | 32653.888 | 97.77 | | ^3B1 | 2 | 0.3018112 | 8.21270 | 66239.911 | 79.73 | | ^3B1 | 3 | 0.3461868 | 9.42022 | 75979.224 | 78.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1977493 | 5.38103 | 43400.956 | 90.88 | | ^1B2 | 2 | 0.3468121 | 9.43724 | 76116.460 | 35.84 | | ^1B2 | 3 | 0.3861637 | 10.50805 | 84753.128 | 80.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1487821 | 4.04857 | 32653.888 | 97.77 | | ^3B2 | 2 | 0.3018112 | 8.21270 | 66239.911 | 79.73 | | ^3B2 | 3 | 0.3461868 | 9.42022 | 75979.224 | 78.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1712186 | 4.65910 | 37578.140 | 85.10 | | ^1A2 | 2 | 0.1742423 | 4.74138 | 38241.772 | 82.10 | | ^1A2 | 3 | 0.4317433 | 11.74833 | 94756.710 | 1.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1545637 | 4.20589 | 33922.803 | 96.48 | | ^3A2 | 2 | 0.1664198 | 4.52851 | 36524.920 | 95.46 | | ^3A2 | 3 | 0.3883479 | 10.56748 | 85232.505 | 0.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9565153032 2 ^1A1 -112.8602563586 3 ^1A1 -112.7140027996 1 ^3A1 -112.9997932637 2 ^3A1 -112.9761854503 3 ^3A1 -112.7907411134 1 ^1B1 -112.9330100939 2 ^1B1 -112.7839472874 3 ^1B1 -112.7445957326 1 ^3B1 -112.9819773394 2 ^3B1 -112.8289481562 3 ^3B1 -112.7845725798 1 ^1B2 -112.9330100939 2 ^1B2 -112.7839472874 3 ^1B2 -112.7445957326 1 ^3B2 -112.9819773394 2 ^3B2 -112.8289481562 3 ^3B2 -112.7845725798 1 ^1A2 -112.9595407962 2 ^1A2 -112.9565170663 3 ^1A2 -112.6990160594 1 ^3A2 -112.9761957356 2 ^3A2 -112.9643396191 3 ^3A2 -112.7424115298 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 147859.356 37160.811 Date and time (Linux) : Thu Jan 23 00:27:27 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 hours 4 minutes 27 seconds Total wall time used in DALTON: 10 hours 19 minutes 23 seconds Date and time (Linux) : Thu Jan 23 00:27:27 2020 Host name : nazare066.cluster