************************************************************************ *************** 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) : Thu Jan 23 07:30:40 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.37757565 Isotope 1 3 : 0.00000000 0.00000000 -1.02242435 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.812233 0.000000 1.000000 0.000000 IC 2.812233 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179707.34 MHz ( 5.994392 cm-1) @ Nuclear repulsion energy : 19.285714285714 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F 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 0.33090780 0.84108367 2.80555312 Time used in DERHAM is 0.11 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 4.12 seconds Total CPU time used in HERMIT: 4.41 seconds Total wall time used in HERMIT: 1.11 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 -26.387653 -3.002328 -1.323346 -0.491191 -0.179077 -0.105605 Huckel EWMO eigenvalues for symmetry : 2 -0.746151 -0.113849 Huckel EWMO eigenvalues for symmetry : 3 -0.746151 -0.113849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:30:41 2020 Host name : nazare013.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 12 @ 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 6 | 4 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 12 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 0.58 seconds @ 1 -105.118247905 4.20D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.923000 @ MULPOP Li 0.88; F -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.639757484 8.66D-01 -5.22D-01 4 1 1 0 Virial theorem: -V/T = 1.955475 @ MULPOP Li 0.28; F -0.28; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.717447451 3.53D-01 -7.77D-02 4 1 1 0 Virial theorem: -V/T = 1.952347 @ MULPOP Li 0.11; F -0.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.742558084 2.33D-01 -2.51D-02 4 1 1 0 Virial theorem: -V/T = 1.959650 @ MULPOP Li 0.00; F -0.00; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.752536301 1.16D-01 -9.98D-03 4 1 1 0 Virial theorem: -V/T = 1.959127 @ MULPOP Li -0.04; F 0.04; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -105.758156759 4.58D-02 -5.62D-03 4 1 1 0 Virial theorem: -V/T = 1.960509 @ MULPOP Li -0.11; F 0.11; ----------------------------------------------------------------------------- @ 7 -105.758551357 9.33D-03 -3.95D-04 4 1 1 0 Virial theorem: -V/T = 1.960223 @ MULPOP Li -0.12; F 0.12; ----------------------------------------------------------------------------- @ 8 -105.758579999 4.12D-03 -2.86D-05 4 1 1 0 Virial theorem: -V/T = 1.960378 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 9 -105.758582711 4.76D-04 -2.71D-06 4 1 1 0 Virial theorem: -V/T = 1.960350 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 10 -105.758582779 6.01D-05 -6.84D-08 4 1 1 0 Virial theorem: -V/T = 1.960349 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 11 -105.758582780 1.21D-05 -1.34D-09 4 1 1 0 Virial theorem: -V/T = 1.960350 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 12 -105.758582780 1.51D-06 -1.65D-11 4 1 1 0 Virial theorem: -V/T = 1.960349 @ MULPOP Li -0.13; F 0.13; ----------------------------------------------------------------------------- @ 13 -105.758582780 3.40D-07 -5.68D-13 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -105.758582780282 3.40D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.26842937 -2.87375208 -1.35300794 -0.33390853 0.02067742 0.03924412 0.08677258 0.13585516 0.17585534 0.18344022 0.22397447 0.34362114 0.43558995 0.46165474 0.48221577 0.49769664 0.56574603 0.72937183 0.88461269 0.98381462 1.00238182 1.13161252 1.20033209 1.27125973 2 B1 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204 0.46783457 0.50310343 0.52280923 0.73483206 0.99713896 1.18144979 1.26839663 1.29880689 1.37300345 1.39161896 1.77475090 2.17324577 2.66225429 3.66225784 4.05264682 4.77009993 3 B2 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204 0.46783457 0.50310343 0.52280923 0.73483206 0.99713896 1.18144979 1.26839663 1.29880689 1.37300345 1.39161896 1.77475090 2.17324577 2.66225429 3.66225784 4.05264682 4.77009993 4 A2 0.17585534 0.48221577 0.49769664 1.00238182 1.20033209 1.27125973 1.33908882 1.96295242 2.60177702 4.86372853 6.06935908 11.76023570 11.91464079 15.13903180 15.48146071 31.88416003 E(LUMO) : 0.02067742 au (symmetry 1) - E(HOMO) : -0.33390853 au (symmetry 1) ------------------------------------------ gap : 0.35458595 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.769 0.984 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.758582780282 @ Nuclear repulsion: 19.285714285714 @ Electronic energy: -125.044297065996 @ Final gradient norm: 0.000000340169 Date and time (Linux) : Thu Jan 23 07:30:42 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0019 -1.0199 0.1675 0.0860 -0.0281 0.0178 0.0036 2 Li :s -0.0027 -0.2394 -0.3603 0.6868 -0.1739 0.0246 0.2408 3 Li :s -0.0032 -0.3855 -0.1153 -0.1697 -19.5377 9.0751 -41.6709 4 Li :s -0.0035 -0.3108 -0.0789 0.3819 34.4486 -24.0029 70.4740 5 Li :s 0.0001 0.0098 0.0024 -0.0293 -4.3967 2.4754 -6.2117 6 Li :pz -0.0001 -0.1581 -0.0942 0.4100 -0.0392 -0.0017 0.0445 7 Li :pz -0.0018 0.2881 0.1276 -0.0938 -0.0651 -3.0648 -0.8273 8 Li :pz -0.0001 0.0065 0.0025 -0.0348 -0.1638 -1.1443 -1.0324 9 Li :pz 0.0000 -0.0012 -0.0006 0.0035 0.4342 1.4466 0.6026 10 Li :dxx 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438 11 Li :dyy 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438 12 Li :dzz 0.0002 -0.0038 0.0009 0.0200 0.0019 -0.2670 -0.1145 13 Li :dxx 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549 14 Li :dyy 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549 15 Li :dzz 0.0008 0.1159 0.0297 -0.0332 -0.1101 1.1540 0.3060 16 Li :dxx 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160 17 Li :dyy 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160 18 Li :dzz 0.0005 0.0485 0.0112 -0.0950 -3.7287 2.7068 -7.8716 19 Li :fxxz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024 20 Li :fyyz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024 21 Li :fzzz 0.0001 -0.0315 -0.0130 0.0340 -0.0188 0.0994 -0.0179 22 Li :fxxz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391 23 Li :fyyz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391 24 Li :fzzz 0.0001 -0.0188 -0.0099 0.0046 0.0257 0.3377 0.1341 25 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131 26 Li :g500 -0.0000 -0.0036 -0.0004 -0.0034 0.0105 -0.0082 0.0261 27 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230 28 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131 29 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230 30 Li :g500 -0.0000 -0.0041 -0.0007 0.0012 -0.0022 -0.0591 -0.0394 31 F :s -1.0017 0.0104 0.0064 0.0012 0.0004 0.0029 0.0020 32 F :s -0.0094 -0.3675 -0.8891 0.2574 -0.0099 -0.0084 0.0139 33 F :s -0.0008 -0.0350 -0.0061 0.0224 -0.0128 -0.0461 -0.0387 34 F :s 0.0028 0.1079 -0.0265 -0.0271 -0.0834 0.0559 -0.2499 35 F :s 0.0046 0.3261 -0.0089 -0.2679 0.4337 2.7810 1.7562 36 F :pz 0.0022 0.2506 -0.2377 -0.8898 0.1379 -0.0493 -0.1977 37 F :pz -0.0000 0.0237 0.0035 -0.0386 -0.0229 0.0646 -0.0621 38 F :pz -0.0012 -0.1201 0.0806 0.0512 0.1151 -0.2969 0.2339 39 F :pz -0.0007 -0.1125 0.0269 -0.0556 -0.0285 -0.3637 -0.3333 45 F :dzz 0.0007 -0.0177 0.0048 0.0034 0.0002 -0.0043 -0.0055 46 F :dxx -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687 47 F :dyy -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687 48 F :dzz -0.0001 0.0017 -0.0062 -0.0130 -0.0217 -0.0182 -0.0788 52 F :fxxz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243 53 F :fyyz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243 54 F :fzzz -0.0000 0.0050 -0.0044 -0.0073 -0.0099 0.0213 -0.0240 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0002 0.0000 0.0569 -0.0291 0.0313 0.1495 -0.2376 2 Li :s -0.0486 0.0000 0.1537 -0.3359 0.2188 0.4330 -0.3120 3 Li :s -20.0478 0.0000 31.4786 -55.5870 -25.9983 -60.6175 -12.0879 4 Li :s 54.3882 -0.0000 -57.6465 83.2490 89.4182 86.1135 26.6218 5 Li :s -3.6203 0.0000 3.6927 -5.0937 -4.1361 -4.1660 -1.2625 6 Li :pz 0.0681 -0.0000 -0.0678 -0.0557 0.0662 -0.0498 -0.0490 7 Li :pz 7.7757 -0.0000 -1.4589 -4.1615 17.8628 -7.4144 3.3643 8 Li :pz 3.1511 0.0000 -0.2184 -1.9220 3.5222 -1.5510 -0.2311 9 Li :pz -1.2929 -0.0000 0.0403 0.6022 -0.8785 0.3839 0.0743 10 Li :dxx -0.1206 -0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613 11 Li :dyy -0.1206 0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613 12 Li :dzz 0.5054 -0.0000 -0.5868 -0.7607 1.0378 -0.8642 1.0746 13 Li :dxx -2.1065 1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086 14 Li :dyy -2.1065 -1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086 15 Li :dzz -2.1868 0.0000 2.7507 2.9851 -4.3214 2.2695 -3.0121 16 Li :dxx -6.4069 -0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179 17 Li :dyy -6.4069 0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179 18 Li :dzz -6.6921 0.0000 5.7783 -10.2572 -11.7455 -10.3726 -2.8879 19 Li :fxxz -0.4115 -0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511 20 Li :fyyz -0.4115 0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511 21 Li :fzzz -0.2616 0.0000 0.0630 0.0568 -0.5698 -0.1000 0.3110 22 Li :fxxz -0.8531 0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149 23 Li :fyyz -0.8531 -0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149 24 Li :fzzz -0.8814 0.0000 0.1650 0.6046 -1.9703 0.6603 0.2739 25 Li :g500 0.0268 -0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725 26 Li :g500 0.0535 0.0000 0.1557 0.0834 0.0172 -0.3318 -0.1449 27 Li :g500 0.1040 -0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981 28 Li :g500 0.0268 0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725 29 Li :g500 0.1040 0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981 30 Li :g500 0.0886 -0.0000 -0.1770 -0.2182 0.1783 -0.2466 0.4283 31 F :s -0.0094 -0.0000 -0.0079 -0.0006 -0.0199 0.0279 -0.0253 32 F :s -0.1094 -0.0000 -0.0461 0.0316 0.0665 -0.0039 -0.1332 33 F :s 0.1295 -0.0000 0.0808 -0.0333 0.3112 -0.4513 0.4044 34 F :s -0.2701 -0.0000 0.1371 -0.2613 -0.3499 -1.8789 2.9053 35 F :s -6.9867 0.0000 0.6146 5.1040 -16.2445 13.7151 -12.0488 36 F :pz -0.0284 0.0000 0.0526 0.2459 0.0979 0.0033 -0.0639 37 F :pz -0.1813 -0.0000 0.0311 -0.0647 -0.4053 -0.0733 0.0471 38 F :pz 0.8333 -0.0000 -0.1548 0.2655 1.8261 0.3474 -0.2033 39 F :pz 0.9335 -0.0000 -0.2849 -0.8194 2.0408 -0.3899 -1.8479 40 F :dxx 0.0032 -0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092 41 F :dyy 0.0032 0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092 42 F :dzz 0.0027 -0.0000 0.0023 0.0014 0.0063 -0.0137 0.0102 43 F :dxx 0.0086 -0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332 44 F :dyy 0.0086 0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332 45 F :dzz 0.0139 -0.0000 0.0019 -0.0004 0.0278 -0.0381 0.0263 46 F :dxx 0.0767 -0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645 47 F :dyy 0.0767 0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645 48 F :dzz 0.0435 0.0000 0.0918 -0.0650 0.1353 -0.6606 0.7777 52 F :fxxz -0.0605 0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033 53 F :fyyz -0.0605 -0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033 54 F :fzzz -0.0613 -0.0000 0.0082 -0.0326 -0.1363 -0.0281 -0.0039 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000 2 Li :px 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000 3 Li :px 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000 4 Li :px -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000 5 Li :dxz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000 6 Li :dxz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000 7 Li :dxz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000 8 Li :fxxx -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860 9 Li :fxyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579 10 Li :fxzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000 11 Li :fxxx -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656 12 Li :fxyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968 13 Li :fxzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000 14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021 15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064 16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000 17 F :px -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000 18 F :px -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000 19 F :px 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000 20 F :px 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000 23 F :dxz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000 27 F :fxxx -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029 28 F :fxyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088 29 F :fxzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000 Orbital 8 9 10 11 1 Li :px -0.1076 0.2629 0.0863 -0.2245 2 Li :px -1.0115 16.5748 -23.4369 -5.2865 3 Li :px -1.1955 2.3201 -0.6968 0.7427 4 Li :px 0.3268 -0.5541 0.1116 -0.1982 5 Li :dxz -2.1820 1.3970 -5.0980 1.6740 6 Li :dxz 8.2677 4.8373 5.9863 -9.0851 7 Li :dxz -1.5836 -0.6644 -0.8231 0.9938 8 Li :fxxx 0.0785 -0.4579 0.7151 0.3533 9 Li :fxyy 0.0785 -0.4579 0.7151 0.3533 10 Li :fxzz -0.2616 0.6773 -0.7032 0.2029 11 Li :fxxx 0.2212 -1.7757 1.9434 0.1830 12 Li :fxyy 0.2212 -1.7757 1.9434 0.1830 13 Li :fxzz 0.6068 -1.1188 0.8266 -0.0492 14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 16 Li :g500 -0.6829 0.1861 -1.4293 0.8940 17 F :px -0.1720 -0.3681 -0.0174 -0.3592 18 F :px -0.3307 0.3404 0.1590 0.4658 19 F :px 1.4578 -1.4783 -0.6595 -2.2014 20 F :px 0.2979 -10.0298 16.1686 3.7337 21 F :dxz 0.0019 -0.0079 0.0068 0.0162 22 F :dxz 0.0131 0.0053 -0.0154 -0.0196 23 F :dxz 0.0221 0.2717 -0.3430 -0.3302 24 F :fxxx -0.0047 -0.0004 0.0058 0.0110 25 F :fxyy -0.0047 -0.0004 0.0058 0.0110 27 F :fxxx -0.1396 0.1081 0.0903 0.2246 28 F :fxyy -0.1396 0.1081 0.0903 0.2246 29 F :fxzz -0.1437 0.1048 0.1060 0.2354 30 F :g500 -0.0010 -0.0059 0.0065 0.0112 31 F :g500 -0.0010 -0.0059 0.0065 0.0112 32 F :g500 -0.0004 -0.0050 0.0063 0.0117 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000 2 Li :py 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000 3 Li :py 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000 4 Li :py -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000 5 Li :dyz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000 6 Li :dyz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000 7 Li :dyz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000 8 Li :fxxy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579 9 Li :fyyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860 10 Li :fyzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000 11 Li :fxxy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968 12 Li :fyyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656 13 Li :fyzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000 14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064 15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021 16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000 17 F :py -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000 18 F :py -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000 19 F :py 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000 20 F :py 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000 23 F :dyz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000 27 F :fxxy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088 28 F :fyyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029 29 F :fyzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000 Orbital 8 9 10 11 1 Li :py -0.1076 0.2629 0.0863 -0.2245 2 Li :py -1.0115 16.5748 -23.4369 -5.2865 3 Li :py -1.1955 2.3201 -0.6968 0.7427 4 Li :py 0.3268 -0.5541 0.1116 -0.1982 5 Li :dyz -2.1820 1.3970 -5.0980 1.6740 6 Li :dyz 8.2677 4.8373 5.9863 -9.0851 7 Li :dyz -1.5836 -0.6644 -0.8231 0.9938 8 Li :fxxy 0.0785 -0.4579 0.7151 0.3533 9 Li :fyyy 0.0785 -0.4579 0.7151 0.3533 10 Li :fyzz -0.2616 0.6773 -0.7032 0.2029 11 Li :fxxy 0.2212 -1.7757 1.9434 0.1830 12 Li :fyyy 0.2212 -1.7757 1.9434 0.1830 13 Li :fyzz 0.6068 -1.1188 0.8266 -0.0492 14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371 16 Li :g500 -0.6829 0.1861 -1.4293 0.8940 17 F :py -0.1720 -0.3681 -0.0174 -0.3592 18 F :py -0.3307 0.3404 0.1590 0.4658 19 F :py 1.4578 -1.4783 -0.6595 -2.2014 20 F :py 0.2979 -10.0298 16.1686 3.7337 21 F :dyz 0.0019 -0.0079 0.0068 0.0162 22 F :dyz 0.0131 0.0053 -0.0154 -0.0196 23 F :dyz 0.0221 0.2717 -0.3430 -0.3302 24 F :fxxy -0.0047 -0.0004 0.0058 0.0110 25 F :fyyy -0.0047 -0.0004 0.0058 0.0110 27 F :fxxy -0.1396 0.1081 0.0903 0.2246 28 F :fyyy -0.1396 0.1081 0.0903 0.2246 29 F :fyzz -0.1437 0.1048 0.1060 0.2354 30 F :g500 -0.0010 -0.0059 0.0065 0.0112 31 F :g500 -0.0010 -0.0059 0.0065 0.0112 32 F :g500 -0.0004 -0.0050 0.0063 0.0117 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8469 1.8782 -0.1602 -3.0309 -0.0311 -0.0000 -0.1279 2 Li :dxy -3.8194 -8.7362 0.2729 11.3176 1.4799 0.0000 1.1316 3 Li :dxy 1.8521 1.7879 -0.0731 -1.4163 -0.1574 -0.0000 -0.1185 4 Li :fxyz 0.0048 -0.0545 -0.5548 -0.1034 0.9977 0.0000 1.4882 5 Li :fxyz -0.0148 0.1085 1.3572 0.0922 -0.5366 -0.0000 -0.9334 6 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 -0.2887 -0.0728 7 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 0.2887 -0.0728 8 Li :g500 0.2890 0.6571 -0.0580 -1.0837 0.5011 -0.0000 -0.4004 9 F :dxy 0.0003 -0.0030 -0.0025 -0.0061 0.0181 0.0000 0.0098 10 F :dxy 0.0021 -0.0014 0.0181 -0.0137 -0.0305 -0.0000 -0.0038 11 F :dxy 0.0074 -0.0008 0.1721 -0.0407 -0.4431 -0.0000 -0.1112 13 F :fxyz -0.0018 -0.0008 -0.0137 0.0163 0.0111 0.0000 0.0280 14 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 0.0003 0.0052 15 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 -0.0003 0.0052 16 F :g500 -0.0001 -0.0017 -0.0043 -0.0025 0.0151 0.0000 0.0055 Orbital 8 9 10 1 Li :dxy -0.9760 -1.1830 0.0785 2 Li :dxy 9.8467 -1.9083 2.8170 3 Li :dxy -0.9546 0.1584 -0.2596 4 Li :fxyz -0.2610 -1.4364 0.1068 5 Li :fxyz 0.1241 0.5537 -0.0953 6 Li :g500 -1.0765 0.2946 -0.3137 7 Li :g500 -1.0765 0.2946 -0.3137 8 Li :g500 -1.1290 -0.0910 -0.4075 9 F :dxy 0.0101 -0.0075 -0.0489 10 F :dxy 0.0336 0.2009 0.0132 11 F :dxy 0.2025 2.0824 -0.0571 12 F :fxyz -0.0070 0.0030 -0.0862 13 F :fxyz 0.0080 -0.0123 1.1129 14 F :g500 -0.0019 -0.0367 -0.0303 15 F :g500 -0.0019 -0.0367 -0.0303 16 F :g500 0.0007 -0.0336 -0.0423 Total CPU time used in SIRIUS : 2.86 seconds Total wall time used in SIRIUS : 1.01 seconds Date and time (Linux) : Thu Jan 23 07:30:42 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -106.1582994316411970 Iter. 1: Coupled cluster CC2 energy : -106.1579359443362875 Iter. 2: Coupled cluster CC2 energy : -106.1625203174589416 Iter. 3: Coupled cluster CC2 energy : -106.1649103928549494 Iter. 4: Coupled cluster CC2 energy : -106.1651769713748621 Iter. 5: Coupled cluster CC2 energy : -106.1650085081913772 Iter. 6: Coupled cluster CC2 energy : -106.1651415346877769 Iter. 7: Coupled cluster CC2 energy : -106.1651879439684336 Iter. 8: Coupled cluster CC2 energy : -106.1651796776073411 Iter. 9: Coupled cluster CC2 energy : -106.1651781860425388 Iter. 10: Coupled cluster CC2 energy : -106.1651766222925914 Iter. 11: Coupled cluster CC2 energy : -106.1651760465396137 Iter. 12: Coupled cluster CC2 energy : -106.1651762512417037 Iter. 13: Coupled cluster CC2 energy : -106.1651761978178143 Iter. 14: Coupled cluster CC2 energy : -106.1651760563868265 Iter. 15: Coupled cluster CC2 energy : -106.1651759817796687 Iter. 16: Coupled cluster CC2 energy : -106.1651759798519947 CC2 energy converged to within 0.10D-07 is -106.165175979852 Final 2-norm of the CC vector function: 2.64572910D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7585827803 Total MP2 energy: -106.1582994316 Total CC2 energy: -106.1651759799 +--------------------------------------------+ ! 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: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413416906 3.8461030487 2 0.1781789193 4.8484950303 3 0.2134988487 5.8095991999 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.023834289220730 @@ 1 2 -105.986997060585438 @@ 1 3 -105.951677131168452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0110 % Double Excitation Contribution : 9.9890 % ||T1||/||T2|| : 3.0018 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 | 169 | | 0.719108 | | 1 1 | 3 4 | 171 | | -0.554102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.109584 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.192049 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.094319 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.080216 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.068446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.189748 Printed all double excitations greater than 0.063211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2506 % Double Excitation Contribution : 10.7494 % ||T1||/||T2|| : 2.8815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.810276 | | 1 1 | 4 4 | 172 | | 0.438288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.139795 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.066158 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.147950 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.109921 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.071605 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.070367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.188945 Printed all double excitations greater than 0.065573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1671 % Double Excitation Contribution : 8.8329 % ||T1||/||T2|| : 3.2127 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 | 169 | | 0.574404 | | 1 1 | 3 4 | 171 | | 0.626514 | | 1 1 | 6 4 | 174 | | 0.290943 | | 1 1 | 7 4 | 175 | | -0.267028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.120633 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.062797 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.064554 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.106986 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.108571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190963 Printed all double excitations greater than 0.059440 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1003066515 2.7294828330 2 0.1766234772 4.8061692987 3 0.2075069571 5.6465515358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.064869328342994 @@ 1 2 -105.988552502646726 @@ 1 3 -105.957669022756576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8963 % Double Excitation Contribution (+/-): 0.2891 % / 0.8146 % ||T1||/||T2|| : 9.4658 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 | 169 | | -0.616134 | | 1 1 | 3 4 | 171 | | 0.657522 | | 1 1 | 7 4 | 175 | | -0.350062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024225 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.023152 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.021617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1099 % Double Excitation Contribution (+/-): 0.4465 % / 2.4436 % ||T1||/||T2|| : 5.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.833065 | | 1 1 | 4 4 | 172 | | 0.474953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.063987 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.074902 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.052887 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.035685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4562 % Double Excitation Contribution (+/-): 0.4697 % / 3.0741 % ||T1||/||T2|| : 5.2171 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 | 169 | | 0.744690 | | 1 1 | 3 4 | 171 | | 0.495463 | | 1 1 | 6 4 | 174 | | 0.203328 | | 1 1 | 7 4 | 175 | | -0.291958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.119519 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.071864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196424 Printed all double excitations greater than 0.037650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1743771025 4.7450423332 2 0.2459069221 6.6914677384 3 0.2810121948 7.6467308015 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.990798877364000 @@ 2 2 -105.919269057707766 @@ 2 3 -105.884163785012120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0836 % Double Excitation Contribution : 10.9164 % ||T1||/||T2|| : 2.8567 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 | | 0.799726 | | 2 1 | 2 4 | 95 | | 0.476823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.140232 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.156105 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.106912 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.067857 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.074682 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.086914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.188768 Printed all double excitations greater than 0.066080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6674 % Double Excitation Contribution : 11.3326 % ||T1||/||T2|| : 2.7972 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 | | -0.475156 | | 2 1 | 2 4 | 95 | | 0.757258 | | 2 1 | 4 4 | 97 | | -0.249649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.093832 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.095915 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067779 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.122697 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.149846 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.103853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.188327 Printed all double excitations greater than 0.067328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8544 % Double Excitation Contribution : 10.1456 % ||T1||/||T2|| : 2.9760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.922922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.141375 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.160280 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.116825 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.077949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.189583 Printed all double excitations greater than 0.063704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745027513 4.7484614102 2 0.2451011917 6.6695426969 3 0.2815084177 7.6602337124 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.990673228591362 @@ 2 2 -105.920074788178411 @@ 2 3 -105.883667562150222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9776 % Double Excitation Contribution (+/-): 0.4328 % / 2.5896 % ||T1||/||T2|| : 5.6644 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 | | 0.827365 | | 2 1 | 2 4 | 95 | | 0.502538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.066507 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.076442 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.055176 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.035420 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.036462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7507 % Double Excitation Contribution (+/-): 0.4476 % / 2.8017 % ||T1||/||T2|| : 5.4567 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 | | -0.502353 | | 2 1 | 2 4 | 95 | | 0.785465 | | 2 1 | 4 4 | 97 | | -0.278325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050166 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056615 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.038003 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060282 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.066126 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.048592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0571 % Double Excitation Contribution (+/-): 0.4377 % / 2.5052 % ||T1||/||T2|| : 5.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.962210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.069766 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.080120 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.058881 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.039650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1743771025 4.7450423332 2 0.2459069221 6.6914677384 3 0.2810121948 7.6467308015 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.990798877364000 @@ 3 2 -105.919269057707808 @@ 3 3 -105.884163785012134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0836 % Double Excitation Contribution : 10.9164 % ||T1||/||T2|| : 2.8567 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 | | 0.799726 | | 3 1 | 2 4 | 95 | | 0.476823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.140232 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.156105 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.106912 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.067857 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.074682 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.086914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.188768 Printed all double excitations greater than 0.066080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6674 % Double Excitation Contribution : 11.3326 % ||T1||/||T2|| : 2.7972 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 | | -0.475156 | | 3 1 | 2 4 | 95 | | 0.757258 | | 3 1 | 4 4 | 97 | | -0.249649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.093832 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.095915 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067779 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.122697 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.149846 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.103853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.188327 Printed all double excitations greater than 0.067328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8544 % Double Excitation Contribution : 10.1456 % ||T1||/||T2|| : 2.9760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.922922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.141375 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.160280 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.116825 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.077949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.189583 Printed all double excitations greater than 0.063704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745027513 4.7484614102 2 0.2451011917 6.6695426969 3 0.2815084177 7.6602337124 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.990673228591362 @@ 3 2 -105.920074788178439 @@ 3 3 -105.883667562150237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9776 % Double Excitation Contribution (+/-): 0.4328 % / 2.5896 % ||T1||/||T2|| : 5.6644 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 | | 0.827365 | | 3 1 | 2 4 | 95 | | 0.502538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.066507 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.076442 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.055176 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.035420 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.036462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7507 % Double Excitation Contribution (+/-): 0.4476 % / 2.8017 % ||T1||/||T2|| : 5.4567 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 | | -0.502353 | | 3 1 | 2 4 | 95 | | 0.785465 | | 3 1 | 4 4 | 97 | | -0.278325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050166 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056615 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.038003 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.060282 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.066126 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.048592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0571 % Double Excitation Contribution (+/-): 0.4377 % / 2.5052 % ||T1||/||T2|| : 5.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.962210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.069766 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.080120 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.058881 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.039650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2765189814 7.5244642432 2 0.5240270317 14.2595008949 3 0.5253178897 14.2946269294 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.888656998487804 @@ 4 2 -105.641148948190676 @@ 4 3 -105.639858090136158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6504 % Double Excitation Contribution : 10.3496 % ||T1||/||T2|| : 2.9432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.934091 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.148926 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.171502 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.118741 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.075157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189368 Printed all double excitations greater than 0.064342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5909 % Double Excitation Contribution : 11.4091 % ||T1||/||T2|| : 2.7866 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 | 96 | | 0.580333 | | 2 3 | 2 1 | 97 | | 0.307736 | | 3 2 | 1 1 | 65 | | 0.579940 | | 3 2 | 2 1 | 66 | | 0.307504 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.079629 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.091057 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.107511 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.079583 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.091113 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.107594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.188245 Printed all double excitations greater than 0.067555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5956 % Double Excitation Contribution : 11.4044 % ||T1||/||T2|| : 2.7872 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 | 96 | | -0.584549 | | 2 3 | 2 1 | 97 | | -0.301841 | | 3 2 | 1 1 | 65 | | 0.584732 | | 3 2 | 2 1 | 66 | | 0.301916 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.080366 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.092033 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.108632 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.080388 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.092016 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.108585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.188250 Printed all double excitations greater than 0.067541 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780531716 7.5662116834 2 0.5231046904 14.2344027130 3 0.5254624503 14.2985606241 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.887122808246673 @@ 4 2 -105.642071289435236 @@ 4 3 -105.639713529513145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9244 % Double Excitation Contribution (+/-): 0.4552 % / 2.6204 % ||T1||/||T2|| : 5.6138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.971670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.073337 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.084882 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.061995 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.039949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0624 % Double Excitation Contribution (+/-): 1.9664 % / 2.9713 % ||T1||/||T2|| : 4.3878 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 | 96 | | -0.594530 | | 2 3 | 2 1 | 97 | | -0.326345 | | 3 2 | 1 1 | 65 | | -0.594824 | | 3 2 | 2 1 | 66 | | -0.326520 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.046574 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.049397 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.055025 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.046555 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.049370 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.054995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9357 % Double Excitation Contribution (+/-): 2.0186 % / 3.0457 % ||T1||/||T2|| : 4.3297 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 | 96 | | 0.605470 | | 2 3 | 2 1 | 97 | | 0.311258 | | 3 2 | 1 1 | 65 | | -0.606012 | | 3 2 | 2 1 | 66 | | -0.311530 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.047699 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.050623 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.056303 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.047659 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.050575 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.056249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045008 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.1651759798519947 Iter. 1: Coupled cluster CCSD energy : -106.1493675311710234 Iter. 2: Coupled cluster CCSD energy : -106.1539436845517628 Iter. 3: Coupled cluster CCSD energy : -106.1570941681388263 Iter. 4: Coupled cluster CCSD energy : -106.1567819331396123 Iter. 5: Coupled cluster CCSD energy : -106.1565712892994640 Iter. 6: Coupled cluster CCSD energy : -106.1564079193858987 Iter. 7: Coupled cluster CCSD energy : -106.1563538858038385 Iter. 8: Coupled cluster CCSD energy : -106.1563399352830430 Iter. 9: Coupled cluster CCSD energy : -106.1563442533353623 Iter. 10: Coupled cluster CCSD energy : -106.1563417859786682 Iter. 11: Coupled cluster CCSD energy : -106.1563413478908018 Iter. 12: Coupled cluster CCSD energy : -106.1563417129332407 Iter. 13: Coupled cluster CCSD energy : -106.1563409206343920 Iter. 14: Coupled cluster CCSD energy : -106.1563406811304731 Iter. 15: Coupled cluster CCSD energy : -106.1563406247270507 Iter. 16: Coupled cluster CCSD energy : -106.1563406781578749 Iter. 17: Coupled cluster CCSD energy : -106.1563406861338876 CCSD energy converged to within 0.10D-07 is -106.156340686134 Final 2-norm of the CC vector function: 2.30230921D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7585827803 Total RSTAR energy: -106.1651759799 Total CCSD energy: -106.1563406861 +--------------------------------------------+ ! 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: 87940 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 0.1515381041 4.1235615738 2 0.2000815156 5.4444949947 3 0.2374643917 6.4617347986 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.004802582008381 @@ 1 2 -105.956259170520937 @@ 1 3 -105.918876294440423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2794 % Double Excitation Contribution : 8.7206 % ||T1||/||T2|| : 3.2353 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 | 169 | | 0.656046 | | 1 1 | 3 4 | 171 | | -0.603440 | | 1 1 | 7 4 | 175 | | 0.232625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.069256 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.156694 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.104965 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.085814 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.106036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191081 Printed all double excitations greater than 0.059061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5747 % Double Excitation Contribution : 7.4253 % ||T1||/||T2|| : 3.5309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.803128 | | 1 1 | 4 4 | 172 | | 0.487254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.085471 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.110387 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.101026 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.075298 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.067948 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.063437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192432 Printed all double excitations greater than 0.054499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6935 % Double Excitation Contribution : 6.3065 % ||T1||/||T2|| : 3.8544 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 | 169 | | 0.684368 | | 1 1 | 3 4 | 171 | | 0.522377 | | 1 1 | 6 4 | 174 | | 0.284389 | | 1 1 | 7 4 | 175 | | -0.281030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.074381 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.061576 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.064403 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.071783 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.101019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050226 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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 0.0994861618 2.7071561716 2 0.1929935858 5.2516226122 3 0.2325673033 6.3284782449 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.056854524360716 @@ 1 2 -105.963347100371578 @@ 1 3 -105.923773382828756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.1865 % / 0.6907 % ||T1||/||T2|| : 10.6304 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 | 169 | | -0.581889 | | 1 1 | 3 4 | 171 | | 0.667494 | | 1 1 | 7 4 | 175 | | -0.383351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.020831 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.021642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0982 % Double Excitation Contribution (+/-): 0.2065 % / 1.6953 % ||T1||/||T2|| : 7.1820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.783436 | | 1 1 | 4 4 | 172 | | 0.537262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.038328 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.053196 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.046551 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.035060 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.034450 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.029647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8984 % Double Excitation Contribution (+/-): 0.1962 % / 1.9054 % ||T1||/||T2|| : 6.8252 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 | 169 | | 0.781753 | | 1 1 | 3 4 | 171 | | 0.424966 | | 1 1 | 6 4 | 174 | | 0.224337 | | 1 1 | 7 4 | 175 | | -0.304394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.078384 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.065554 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.039017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028994 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.1946197997 5.2958741436 2 0.2692205701 7.3258643702 3 0.3002963270 8.1714787311 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.961720886467319 @@ 2 2 -105.887120116033017 @@ 2 3 -105.856044359122649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5861 % Double Excitation Contribution : 7.4139 % ||T1||/||T2|| : 3.5339 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 | | 0.771139 | | 2 1 | 2 4 | 95 | | 0.538536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.082229 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110374 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.097111 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.070218 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.059213 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.080130 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192443 Printed all double excitations greater than 0.054457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5532 % Double Excitation Contribution : 7.4468 % ||T1||/||T2|| : 3.5254 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 | | -0.552647 | | 2 1 | 2 4 | 95 | | 0.716497 | | 2 1 | 4 4 | 97 | | -0.278694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.057648 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.075549 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067803 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.076393 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.106410 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.093289 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.064545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7998 % Double Excitation Contribution : 7.2002 % ||T1||/||T2|| : 3.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.932619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.096029 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.128575 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.115104 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.085672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053666 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.1911958712 5.2027043116 2 0.2663863594 7.2487415737 3 0.2983366808 8.1181540460 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.965144814897187 @@ 2 2 -105.889954326743151 @@ 2 3 -105.858004005303584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0077 % Double Excitation Contribution (+/-): 0.1934 % / 1.7989 % ||T1||/||T2|| : 7.0137 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 | | 0.768521 | | 2 1 | 2 4 | 95 | | 0.576553 | | 2 1 | 4 4 | 97 | | -0.208684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.039312 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.053251 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.047612 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.034863 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.038578 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.1970 % / 1.8477 % ||T1||/||T2|| : 6.9215 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 | | -0.597237 | | 2 1 | 2 4 | 95 | | 0.705272 | | 2 1 | 4 4 | 97 | | -0.303477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.031584 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.042726 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.037892 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036236 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.048106 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.042939 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.031522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9836 % Double Excitation Contribution (+/-): 0.2013 % / 1.8150 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.955118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.047988 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064506 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.057627 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028400 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.1946197997 5.2958741436 2 0.2692205701 7.3258643702 3 0.3002963270 8.1714787311 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.961720886467319 @@ 3 2 -105.887120116033032 @@ 3 3 -105.856044359122492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5861 % Double Excitation Contribution : 7.4139 % ||T1||/||T2|| : 3.5339 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 | | 0.771139 | | 3 1 | 2 4 | 95 | | 0.538536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.082229 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.110374 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.097111 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.070218 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.059213 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.080130 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192443 Printed all double excitations greater than 0.054457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5532 % Double Excitation Contribution : 7.4468 % ||T1||/||T2|| : 3.5254 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 | | -0.552647 | | 3 1 | 2 4 | 95 | | 0.716497 | | 3 1 | 4 4 | 97 | | -0.278694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.057648 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.075549 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.067803 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.076393 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.106410 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.093289 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.064545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7998 % Double Excitation Contribution : 7.2002 % ||T1||/||T2|| : 3.5901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.932619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.096029 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.128575 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.115104 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.085672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053666 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.1911958712 5.2027043116 2 0.2663863594 7.2487415737 3 0.2983366808 8.1181540460 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.965144814897187 @@ 3 2 -105.889954326743165 @@ 3 3 -105.858004005303442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0077 % Double Excitation Contribution (+/-): 0.1934 % / 1.7989 % ||T1||/||T2|| : 7.0137 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 | | 0.768521 | | 3 1 | 2 4 | 95 | | 0.576553 | | 3 1 | 4 4 | 97 | | -0.208684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.039312 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.053251 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.047612 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.034863 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.038578 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.1970 % / 1.8477 % ||T1||/||T2|| : 6.9215 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 | | -0.597237 | | 3 1 | 2 4 | 95 | | 0.705272 | | 3 1 | 4 4 | 97 | | -0.303477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.031584 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.042726 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.037892 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.036236 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.048106 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.042939 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.031522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9836 % Double Excitation Contribution (+/-): 0.2013 % / 1.8150 % ||T1||/||T2|| : 6.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.955118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.047988 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064506 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.057627 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028400 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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 0.2964568315 8.0670007426 2 0.5401204896 14.6974261615 3 0.5729155218 15.5898243842 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.859883854670386 @@ 4 2 -105.616220196558544 @@ 4 3 -105.583425164310128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7852 % Double Excitation Contribution : 7.2148 % ||T1||/||T2|| : 3.5861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.947214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.098818 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.133438 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.117597 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.085101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192650 Printed all double excitations greater than 0.053721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1134 % Double Excitation Contribution : 6.8866 % ||T1||/||T2|| : 3.6771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.854063 | | 4 1 | 3 4 | 51 | | -0.389388 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.084027 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.114475 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.102019 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.072403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5304 % Double Excitation Contribution : 7.4696 % ||T1||/||T2|| : 3.5196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.386619 | | 4 1 | 3 4 | 51 | | -0.871515 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.061362 | | 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | 0.090151 | | 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | -0.122718 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.109389 | | 2 1 3 1 | 22 3 1 3 | 117 115 | 52897 | -0.079769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192385 Printed all double excitations greater than 0.054661 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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 0.2963701884 8.0646430657 2 0.5404189444 14.7055475310 3 0.5723675772 15.5749140523 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.859970497707437 @@ 4 2 -105.615921741714018 @@ 4 3 -105.583973108940910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.2055 % / 1.8616 % ||T1||/||T2|| : 6.8832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.973069 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.049799 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.067392 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.060104 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.043743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0675 % Double Excitation Contribution (+/-): 0.1928 % / 1.7397 % ||T1||/||T2|| : 7.1236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.877877 | | 4 1 | 3 4 | 51 | | -0.397174 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.042534 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.057412 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.050664 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.036901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8775 % Double Excitation Contribution (+/-): 0.2165 % / 1.9060 % ||T1||/||T2|| : 6.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.393827 | | 4 1 | 3 4 | 51 | | -0.891316 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.030138 | | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.045376 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | 0.061679 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.055057 | | 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | 0.040218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197866 Printed all double excitations greater than 0.029138 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.1563406861338876 Iter. 1: Coupled cluster CC3 energy : -106.1698624034414564 Iter. 2: Coupled cluster CC3 energy : -106.1688295822131778 Iter. 3: Coupled cluster CC3 energy : -106.1690763480912523 Iter. 4: Coupled cluster CC3 energy : -106.1693041257544650 Iter. 5: Coupled cluster CC3 energy : -106.1693676835782583 Iter. 6: Coupled cluster CC3 energy : -106.1693519814892568 Iter. 7: Coupled cluster CC3 energy : -106.1693646977327461 Iter. 8: Coupled cluster CC3 energy : -106.1693740670623072 Iter. 9: Coupled cluster CC3 energy : -106.1693714593844504 Iter. 10: Coupled cluster CC3 energy : -106.1693722864730915 Iter. 11: Coupled cluster CC3 energy : -106.1693723725526155 Iter. 12: Coupled cluster CC3 energy : -106.1693722605939882 Iter. 13: Coupled cluster CC3 energy : -106.1693723260219002 Iter. 14: Coupled cluster CC3 energy : -106.1693723656774040 Iter. 15: Coupled cluster CC3 energy : -106.1693723864924550 Iter. 16: Coupled cluster CC3 energy : -106.1693723912577951 CC3 energy converged to within 0.10D-07 is -106.169372391258 Final 2-norm of the CC vector function: 9.77204814D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7585827803 Total RSTAR energy: -106.1563406861 Total CC3 energy: -106.1693723913 +--------------------------------------------+ ! 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: 87940 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= 0.237464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450049949 3.9457866282 2 0.1966329240 5.3506540443 3 0.2347119767 6.3868377777 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.024367396373336 @@ 1 2 -105.972739467221444 @@ 1 3 -105.934660414517964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6706 % Double Excitation Contribution : 15.3294 % ||T1||/||T2|| : 2.3502 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 | 169 | | 0.628924 | | 1 1 | 3 4 | 171 | | -0.585179 | | 1 1 | 7 4 | 175 | | 0.228383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.101374 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.225435 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.143626 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.120995 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.142046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.184033 Printed all double excitations greater than 0.078305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5995 % Double Excitation Contribution : 13.4005 % ||T1||/||T2|| : 2.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.771067 | | 1 1 | 4 4 | 172 | | 0.478462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129608 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.080455 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.164528 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.141366 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.091561 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.100737 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.087977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186118 Printed all double excitations greater than 0.073214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8582 % Double Excitation Contribution : 11.1418 % ||T1||/||T2|| : 2.8240 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 | 169 | | 0.666133 | | 1 1 | 3 4 | 171 | | 0.507430 | | 1 1 | 6 4 | 174 | | 0.276983 | | 1 1 | 7 4 | 175 | | -0.276020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.116076 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.075041 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.089241 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.080548 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.104426 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.141154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188529 Printed all double excitations greater than 0.066759 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= 0.234712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145016 3.946098 2 0.196642 5.350896 3 0.234720 6.387045 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.934652801211513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6797 % Double Excitation Contribution : 15.3203 % ||T1||/||T2|| : 2.3510 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 | 169 | | 0.628949 | | 1 1 | 3 4 | 171 | | -0.585224 | | 1 1 | 7 4 | 175 | | 0.228391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.101322 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.225348 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.143587 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.120956 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.142019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.184043 Printed all double excitations greater than 0.078282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6087 % Double Excitation Contribution : 13.3913 % ||T1||/||T2|| : 2.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.771116 | | 1 1 | 4 4 | 172 | | 0.478480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.129543 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.080414 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.164452 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.141325 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.091549 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.100699 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.087951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.186128 Printed all double excitations greater than 0.073188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8658 % Double Excitation Contribution : 11.1342 % ||T1||/||T2|| : 2.8251 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 | 169 | | 0.666181 | | 1 1 | 3 4 | 171 | | 0.507448 | | 1 1 | 6 4 | 174 | | 0.276983 | | 1 1 | 7 4 | 175 | | -0.276012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.116008 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.074998 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.089210 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.080531 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.104380 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.141112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.188537 Printed all double excitations greater than 0.066736 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= 0.196642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145112 3.948688 2 0.196706 5.352646 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.972666247546229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8383 % Double Excitation Contribution : 15.1617 % ||T1||/||T2|| : 2.3655 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 | 169 | | 0.629562 | | 1 1 | 3 4 | 171 | | -0.585726 | | 1 1 | 7 4 | 175 | | 0.228608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.100570 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.223812 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.142809 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.120224 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.141366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.184215 Printed all double excitations greater than 0.077876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7577 % Double Excitation Contribution : 13.2423 % ||T1||/||T2|| : 2.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.771846 | | 1 1 | 4 4 | 172 | | 0.478806 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.128477 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.079805 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.163187 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.140474 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.091306 | | 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.099988 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.087484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.186288 Printed all double excitations greater than 0.072780 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145239 3.952159 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145239 3.952149 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.024133568485325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0370 % Double Excitation Contribution : 14.9630 % ||T1||/||T2|| : 2.3839 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 | 169 | | 0.630257 | | 1 1 | 3 4 | 171 | | -0.586390 | | 1 1 | 7 4 | 175 | | 0.228907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.099604 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.221869 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.141828 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.119308 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.140561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.184431 Printed all double excitations greater than 0.077364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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= 0.232567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1039712411 2.8292013891 2 0.1920914378 5.2270739162 3 0.2302021448 6.2641190069 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.065401150129844 @@ 1 2 -105.977280953502643 @@ 1 3 -105.939170246504091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7889 % Double Excitation Contribution (+/-): 0.2516 % / 0.9595 % ||T1||/||T2|| : 9.0315 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 | 169 | | -0.583256 | | 1 1 | 3 4 | 171 | | 0.664911 | | 1 1 | 7 4 | 175 | | -0.381156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024866 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025892 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4122 % Double Excitation Contribution (+/-): 0.3179 % / 3.2699 % ||T1||/||T2|| : 5.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.782657 | | 1 1 | 4 4 | 172 | | 0.528869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.061460 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.038401 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.083110 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.068547 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.044651 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.052652 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.042693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9864 % Double Excitation Contribution (+/-): 0.3178 % / 3.6958 % ||T1||/||T2|| : 4.8903 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 | 169 | | 0.770789 | | 1 1 | 3 4 | 171 | | 0.427716 | | 1 1 | 6 4 | 174 | | 0.224625 | | 1 1 | 7 4 | 175 | | -0.303412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.121139 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.096729 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.049546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040068 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= 0.230202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103963 2.828980 2 0.192076 5.226664 3 0.230186 6.263676 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.939186532291131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.2516 % / 0.9595 % ||T1||/||T2|| : 9.0314 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 | 169 | | -0.583267 | | 1 1 | 3 4 | 171 | | 0.664905 | | 1 1 | 7 4 | 175 | | -0.381151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024867 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025892 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4122 % Double Excitation Contribution (+/-): 0.3179 % / 3.2699 % ||T1||/||T2|| : 5.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.782656 | | 1 1 | 4 4 | 172 | | 0.528869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.061460 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.038401 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.083110 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.068547 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.044651 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.052652 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.042693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9864 % Double Excitation Contribution (+/-): 0.3178 % / 3.6958 % ||T1||/||T2|| : 4.8903 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 | 169 | | 0.770773 | | 1 1 | 3 4 | 171 | | 0.427732 | | 1 1 | 6 4 | 174 | | 0.224628 | | 1 1 | 7 4 | 175 | | -0.303422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.121139 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.096728 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.049545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040068 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= 0.192076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103925 2.827950 2 0.192113 5.227658 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.977259471794270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.2502 % / 0.9543 % ||T1||/||T2|| : 9.0567 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 | 169 | | -0.583336 | | 1 1 | 3 4 | 171 | | 0.664917 | | 1 1 | 7 4 | 175 | | -0.381108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024732 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025813 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4593 % Double Excitation Contribution (+/-): 0.3148 % / 3.2259 % ||T1||/||T2|| : 5.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.782857 | | 1 1 | 4 4 | 172 | | 0.528966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.060859 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.038031 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.082363 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.068051 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.044489 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.052204 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.042402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196427 Printed all double excitations greater than 0.037633 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103828 2.825312 Converged root to diff. 0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.065544090339003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8096 % Double Excitation Contribution (+/-): 0.2474 % / 0.9430 % ||T1||/||T2|| : 9.1108 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 | 169 | | -0.583427 | | 1 1 | 3 4 | 171 | | 0.664967 | | 1 1 | 7 4 | 175 | | -0.381064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024425 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.025632 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.300296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1916270589 5.2144375237 2 0.2663238958 7.2470418529 3 0.2976250815 8.0987904437 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.977745332397973 @@ 2 2 -105.903048495458705 @@ 2 3 -105.871747309740002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4292 % Double Excitation Contribution : 13.5708 % ||T1||/||T2|| : 2.5236 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 | | 0.741703 | | 2 1 | 2 4 | 95 | | 0.524623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125654 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165702 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138237 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086277 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087768 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116412 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.185935 Printed all double excitations greater than 0.073677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4049 % Double Excitation Contribution : 13.5951 % ||T1||/||T2|| : 2.5210 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 | | -0.535732 | | 2 1 | 2 4 | 95 | | 0.687921 | | 2 1 | 4 4 | 97 | | -0.271148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090750 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118106 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099634 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113881 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153614 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127955 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.185908 Printed all double excitations greater than 0.073743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1313 % Double Excitation Contribution : 12.8687 % ||T1||/||T2|| : 2.6021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.901252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144158 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189089 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159863 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.186688 Printed all double excitations greater than 0.071746 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= 0.297625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191636 5.214672 2 0.266332 7.247272 3 0.297632 8.098981 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.871740305995871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4388 % Double Excitation Contribution : 13.5612 % ||T1||/||T2|| : 2.5247 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 | | 0.741744 | | 2 1 | 2 4 | 95 | | 0.524655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125583 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165625 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138190 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086261 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087730 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116369 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.185945 Printed all double excitations greater than 0.073651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4144 % Double Excitation Contribution : 13.5856 % ||T1||/||T2|| : 2.5220 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 | | -0.535770 | | 2 1 | 2 4 | 95 | | 0.687961 | | 2 1 | 4 4 | 97 | | -0.271145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090694 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118043 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099599 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113830 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153553 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127921 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.185919 Printed all double excitations greater than 0.073717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1395 % Double Excitation Contribution : 12.8605 % ||T1||/||T2|| : 2.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.901295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144089 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189014 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159819 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.186697 Printed all double excitations greater than 0.071723 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= 0.266332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191689 5.216126 2 0.266382 7.248635 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.902989945206798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5678 % Double Excitation Contribution : 13.4322 % ||T1||/||T2|| : 2.5387 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 | | 0.742353 | | 2 1 | 2 4 | 95 | | 0.524989 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124692 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.164531 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.137450 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086058 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087209 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.115739 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.095575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.186084 Printed all double excitations greater than 0.073300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5423 % Double Excitation Contribution : 13.4577 % ||T1||/||T2|| : 2.5359 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 | | -0.536189 | | 2 1 | 2 4 | 95 | | 0.688491 | | 2 1 | 4 4 | 97 | | -0.271264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.089981 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.117142 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.098986 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113121 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.152721 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127367 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.186056 Printed all double excitations greater than 0.073370 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191818 5.219640 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191818 5.219630 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.977554513829602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8520 % Double Excitation Contribution : 13.1480 % ||T1||/||T2|| : 2.5702 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 | | 0.743728 | | 2 1 | 2 4 | 95 | | 0.525660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.122750 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.162143 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.135824 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.085592 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.086050 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.114327 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.094601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.186389 Printed all double excitations greater than 0.072520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.298337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895547672 5.1580475981 2 0.2644398829 7.1957752537 3 0.2964646311 8.0672129815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.979817624094281 @@ 2 2 -105.904932508371630 @@ 2 3 -105.872907760158228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1486 % Double Excitation Contribution (+/-): 0.3000 % / 3.5513 % ||T1||/||T2|| : 4.9965 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 | | 0.765227 | | 2 1 | 2 4 | 95 | | 0.567457 | | 2 1 | 4 4 | 97 | | -0.203105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063611 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084016 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070488 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044420 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044531 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059389 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.039250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0842 % Double Excitation Contribution (+/-): 0.3141 % / 3.6016 % ||T1||/||T2|| : 4.9536 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 | | -0.584368 | | 2 1 | 2 4 | 95 | | 0.705009 | | 2 1 | 4 4 | 97 | | -0.300477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050189 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066173 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055524 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056632 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074463 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062631 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2442 % Double Excitation Contribution (+/-): 0.3108 % / 3.4450 % ||T1||/||T2|| : 5.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.946920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038760 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= 0.296465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189542 5.157708 2 0.264427 7.195430 3 0.296453 8.066892 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.872919539791312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1486 % Double Excitation Contribution (+/-): 0.3000 % / 3.5514 % ||T1||/||T2|| : 4.9965 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 | | 0.765239 | | 2 1 | 2 4 | 95 | | 0.567443 | | 2 1 | 4 4 | 97 | | -0.203099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063613 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084017 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070489 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044421 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044530 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059387 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.039250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0842 % Double Excitation Contribution (+/-): 0.3141 % / 3.6016 % ||T1||/||T2|| : 4.9536 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 | | -0.584350 | | 2 1 | 2 4 | 95 | | 0.705021 | | 2 1 | 4 4 | 97 | | -0.300481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050188 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066171 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055522 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056633 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074464 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062633 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2442 % Double Excitation Contribution (+/-): 0.3108 % / 3.4450 % ||T1||/||T2|| : 5.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.946920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038760 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= 0.264427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189591 5.159026 2 0.264482 7.196914 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.904890668341380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1941 % Double Excitation Contribution (+/-): 0.2975 % / 3.5084 % ||T1||/||T2|| : 5.0274 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 | | 0.765344 | | 2 1 | 2 4 | 95 | | 0.567659 | | 2 1 | 4 4 | 97 | | -0.203206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063044 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.083330 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070028 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044274 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044170 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058961 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1290 % Double Excitation Contribution (+/-): 0.3112 % / 3.5598 % ||T1||/||T2|| : 4.9833 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 | | -0.584686 | | 2 1 | 2 4 | 95 | | 0.705046 | | 2 1 | 4 4 | 97 | | -0.300474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.049749 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.065647 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055165 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056206 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.073924 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062265 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039350 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189680 5.161467 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.979691967118981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2873 % Double Excitation Contribution (+/-): 0.2923 % / 3.4204 % ||T1||/||T2|| : 5.0926 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 | | 0.765670 | | 2 1 | 2 4 | 95 | | 0.567953 | | 2 1 | 4 4 | 97 | | -0.203362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.061902 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.081939 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.069079 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.043966 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043418 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058062 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.300296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1916270589 5.2144375237 2 0.2663238958 7.2470418529 3 0.2976250815 8.0987904437 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.977745332397973 @@ 3 2 -105.903048495458691 @@ 3 3 -105.871747309740044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4292 % Double Excitation Contribution : 13.5708 % ||T1||/||T2|| : 2.5236 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 | | 0.741703 | | 3 1 | 2 4 | 95 | | 0.524623 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125654 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165702 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138237 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086277 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087768 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116412 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.185935 Printed all double excitations greater than 0.073677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4049 % Double Excitation Contribution : 13.5951 % ||T1||/||T2|| : 2.5210 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 | | -0.535732 | | 3 1 | 2 4 | 95 | | 0.687921 | | 3 1 | 4 4 | 97 | | -0.271148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090750 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118106 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099634 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113881 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153614 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127955 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.185908 Printed all double excitations greater than 0.073743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1313 % Double Excitation Contribution : 12.8687 % ||T1||/||T2|| : 2.6021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.901252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144158 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189089 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159863 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.186688 Printed all double excitations greater than 0.071746 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= 0.297625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191636 5.214672 2 0.266332 7.247272 3 0.297632 8.098981 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.871740305995914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4388 % Double Excitation Contribution : 13.5612 % ||T1||/||T2|| : 2.5247 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 | | 0.741744 | | 3 1 | 2 4 | 95 | | 0.524655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.125583 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.165625 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.138190 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086261 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087730 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.116369 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.096003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.185945 Printed all double excitations greater than 0.073651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4144 % Double Excitation Contribution : 13.5856 % ||T1||/||T2|| : 2.5220 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 | | -0.535770 | | 3 1 | 2 4 | 95 | | 0.687961 | | 3 1 | 4 4 | 97 | | -0.271145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.090694 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.118043 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.099599 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113830 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.153553 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127921 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.185919 Printed all double excitations greater than 0.073717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1395 % Double Excitation Contribution : 12.8605 % ||T1||/||T2|| : 2.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.901295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.144089 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.189014 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.159819 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.103873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.186697 Printed all double excitations greater than 0.071723 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= 0.266332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191689 5.216126 2 0.266382 7.248635 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.902989945206784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5678 % Double Excitation Contribution : 13.4322 % ||T1||/||T2|| : 2.5387 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 | | 0.742353 | | 3 1 | 2 4 | 95 | | 0.524989 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.124692 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.164531 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.137450 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.086058 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.087209 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.115739 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.095575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.186084 Printed all double excitations greater than 0.073300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5423 % Double Excitation Contribution : 13.4577 % ||T1||/||T2|| : 2.5359 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 | | -0.536189 | | 3 1 | 2 4 | 95 | | 0.688491 | | 3 1 | 4 4 | 97 | | -0.271264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.089981 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.117142 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.098986 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.113121 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.152721 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.127367 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.077680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.186056 Printed all double excitations greater than 0.073370 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191818 5.219640 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191818 5.219630 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.977554513829602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8520 % Double Excitation Contribution : 13.1480 % ||T1||/||T2|| : 2.5702 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 | | 0.743728 | | 3 1 | 2 4 | 95 | | 0.525660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.122750 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.162143 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.135824 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.085592 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.086050 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.114327 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.094601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.186389 Printed all double excitations greater than 0.072520 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.298337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895547672 5.1580475981 2 0.2644398829 7.1957752537 3 0.2964646311 8.0672129815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.979817624094281 @@ 3 2 -105.904932508371616 @@ 3 3 -105.872907760158270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1486 % Double Excitation Contribution (+/-): 0.3000 % / 3.5513 % ||T1||/||T2|| : 4.9965 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 | | 0.765227 | | 3 1 | 2 4 | 95 | | 0.567457 | | 3 1 | 4 4 | 97 | | -0.203105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063611 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084016 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070488 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044420 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044531 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059389 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.039250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0842 % Double Excitation Contribution (+/-): 0.3141 % / 3.6016 % ||T1||/||T2|| : 4.9536 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 | | -0.584368 | | 3 1 | 2 4 | 95 | | 0.705009 | | 3 1 | 4 4 | 97 | | -0.300477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050189 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066173 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055524 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056632 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074463 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062631 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2442 % Double Excitation Contribution (+/-): 0.3108 % / 3.4450 % ||T1||/||T2|| : 5.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.946920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038760 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= 0.296465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189542 5.157708 2 0.264427 7.195430 3 0.296453 8.066892 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.872919539791368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1486 % Double Excitation Contribution (+/-): 0.3000 % / 3.5514 % ||T1||/||T2|| : 4.9965 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 | | 0.765239 | | 3 1 | 2 4 | 95 | | 0.567443 | | 3 1 | 4 4 | 97 | | -0.203099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063613 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.084017 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070489 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044421 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044530 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.059387 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.050054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196111 Printed all double excitations greater than 0.039250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0842 % Double Excitation Contribution (+/-): 0.3141 % / 3.6016 % ||T1||/||T2|| : 4.9536 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 | | -0.584350 | | 3 1 | 2 4 | 95 | | 0.705021 | | 3 1 | 4 4 | 97 | | -0.300481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.050188 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.066171 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055522 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056633 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.074464 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062633 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2442 % Double Excitation Contribution (+/-): 0.3108 % / 3.4450 % ||T1||/||T2|| : 5.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.946920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.074842 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.098315 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082786 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.053776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196208 Printed all double excitations greater than 0.038760 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= 0.264427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189591 5.159026 2 0.264482 7.196914 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.904890668341352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1941 % Double Excitation Contribution (+/-): 0.2975 % / 3.5084 % ||T1||/||T2|| : 5.0274 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 | | 0.765344 | | 3 1 | 2 4 | 95 | | 0.567659 | | 3 1 | 4 4 | 97 | | -0.203206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.063044 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.083330 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.070028 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.044274 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.044170 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058961 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196157 Printed all double excitations greater than 0.039017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1290 % Double Excitation Contribution (+/-): 0.3112 % / 3.5598 % ||T1||/||T2|| : 4.9833 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 | | -0.584686 | | 3 1 | 2 4 | 95 | | 0.705046 | | 3 1 | 4 4 | 97 | | -0.300474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.049749 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.065647 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.055165 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.056206 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.073924 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.062265 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.039504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039350 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189680 5.161467 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.979691967118981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2873 % Double Excitation Contribution (+/-): 0.2923 % / 3.4204 % ||T1||/||T2|| : 5.0926 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 | | 0.765670 | | 3 1 | 2 4 | 95 | | 0.567953 | | 3 1 | 4 4 | 97 | | -0.203362 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.061902 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.081939 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.069079 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.043966 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.043418 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.058062 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.049183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038537 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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= 0.572916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934347797 7.9847665314 2 0.5377420850 14.6327064818 3 0.5614033159 15.2765613255 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.875937611542383 @@ 4 2 -105.631630306221837 @@ 4 3 -105.607969075365162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6421 % Double Excitation Contribution : 14.3579 % ||T1||/||T2|| : 2.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.909888 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.159742 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.209760 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.173637 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.106781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.185086 Printed all double excitations greater than 0.075784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6286 % Double Excitation Contribution : 12.3714 % ||T1||/||T2|| : 2.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.832137 | | 4 1 | 3 4 | 51 | | -0.371788 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.127479 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.168385 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.140957 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.088553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.187220 Printed all double excitations greater than 0.070346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7896 % Double Excitation Contribution : 16.2104 % ||T1||/||T2|| : 2.2735 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 | 96 | | -0.516945 | | 2 3 | 2 1 | 97 | | -0.356675 | | 3 2 | 1 1 | 65 | | -0.516955 | | 3 2 | 2 1 | 66 | | -0.356665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.103338 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.083279 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.101977 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.131506 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.103341 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.083276 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.101975 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.131503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.183073 Printed all double excitations greater than 0.080524 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= 0.561403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293461 7.985484 2 0.537756 14.633096 3 0.561632 15.282797 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= 0.561632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293460 7.985454 2 0.537756 14.633081 3 0.561630 15.282734 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.607742231146005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7088 % Double Excitation Contribution : 14.2912 % ||T1||/||T2|| : 2.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.910242 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.159209 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.209130 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.173224 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.106672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.185158 Printed all double excitations greater than 0.075607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6699 % Double Excitation Contribution : 12.3301 % ||T1||/||T2|| : 2.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.832321 | | 4 1 | 3 4 | 51 | | -0.371861 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.127195 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.168053 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.140744 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.088490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.187264 Printed all double excitations greater than 0.070229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9495 % Double Excitation Contribution : 16.0505 % ||T1||/||T2|| : 2.2870 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 | 96 | | -0.517160 | | 2 3 | 2 1 | 97 | | -0.357266 | | 3 2 | 1 1 | 65 | | -0.517162 | | 3 2 | 2 1 | 66 | | -0.357266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.102700 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.082810 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.101059 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.130440 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.102700 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.082810 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.101059 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.130439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.183248 Printed all double excitations greater than 0.080126 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= 0.537756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293513 7.986901 2 0.537786 14.633891 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.631586770442084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8420 % Double Excitation Contribution : 14.1580 % ||T1||/||T2|| : 2.4623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.910947 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.158137 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.207866 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.172398 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.106451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.185302 Printed all double excitations greater than 0.075254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7527 % Double Excitation Contribution : 12.2473 % ||T1||/||T2|| : 2.6768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.832683 | | 4 1 | 3 4 | 51 | | -0.372023 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.126626 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.167386 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.140314 | | 3 1 2 1 | 19 1 1 3 | 83 113 | 52611 | 0.088357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.187353 Printed all double excitations greater than 0.069992 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293943 7.998584 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293941 7.998553 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.875430965448189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9593 % Double Excitation Contribution : 13.0407 % ||T1||/||T2|| : 2.5823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.916853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.149110 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.197067 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.165178 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.104390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.186504 Printed all double excitations greater than 0.072224 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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= 0.572368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2937796642 7.9941513159 2 0.5385963898 14.6559532961 3 0.5593332464 15.2202318681 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.875592727046481 @@ 4 2 -105.630776001487391 @@ 4 3 -105.610039144899829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6574 % Double Excitation Contribution (+/-): 0.3519 % / 3.9907 % ||T1||/||T2|| : 4.6934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.961886 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.084287 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.110683 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.091676 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.056430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3685 % Double Excitation Contribution (+/-): 0.2973 % / 3.3342 % ||T1||/||T2|| : 5.1514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.873187 | | 4 1 | 3 4 | 51 | | -0.389823 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.066809 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.087943 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.073228 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.046253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196335 Printed all double excitations greater than 0.038113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4539 % Double Excitation Contribution (+/-): 3.2081 % / 4.3381 % ||T1||/||T2|| : 3.5003 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 | 96 | | -0.531891 | | 2 3 | 2 1 | 97 | | -0.384576 | | 3 2 | 1 1 | 65 | | -0.531682 | | 3 2 | 2 1 | 66 | | -0.384447 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.064846 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.067723 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.064872 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054940 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= 0.559333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293803 7.994774 2 0.538607 14.656240 3 0.559579 15.226911 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= 0.559579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293805 7.994830 2 0.538608 14.656279 3 0.559582 15.226993 Converged root to diff. -0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.609790690196576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6823 % Double Excitation Contribution (+/-): 0.3501 % / 3.9676 % ||T1||/||T2|| : 4.7075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.962008 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.083936 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.110280 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.091425 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.056357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3830 % Double Excitation Contribution (+/-): 0.2961 % / 3.3209 % ||T1||/||T2|| : 5.1621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.873236 | | 4 1 | 3 4 | 51 | | -0.389861 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.066626 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.087730 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.073090 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.046211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5641 % Double Excitation Contribution (+/-): 3.1486 % / 4.2874 % ||T1||/||T2|| : 3.5282 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 | 96 | | -0.531915 | | 2 3 | 2 1 | 97 | | -0.385026 | | 3 2 | 1 1 | 65 | | -0.531727 | | 3 2 | 2 1 | 66 | | -0.384899 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.064094 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.067104 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.064117 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.067127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054538 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= 0.538608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293847 7.995970 2 0.538631 14.656891 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.630741523637170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7234 % Double Excitation Contribution (+/-): 0.3476 % / 3.9291 % ||T1||/||T2|| : 4.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.962209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.083370 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.109595 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.090969 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.056218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195677 Printed all double excitations greater than 0.041360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4075 % Double Excitation Contribution (+/-): 0.2947 % / 3.2978 % ||T1||/||T2|| : 5.1804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.873318 | | 4 1 | 3 4 | 51 | | -0.389897 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.066326 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.087363 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.072835 | | 3 1 2 1 | 19 1 1 3 | 83 113 | (-) 52611 | -0.046127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037908 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294248 8.006883 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294250 8.006955 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.875122217193763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1026 % Double Excitation Contribution (+/-): 0.3228 % / 3.5746 % ||T1||/||T2|| : 4.9657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.964085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.078041 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.103181 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.086701 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.054885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039484 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.7585827803 Total MP2 energy: -106.1582994316 Total CC2 energy: -106.1651759799 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1413417 | 3.84610 | 31020.915 | 90.01 | | ^1A1 | 2 | 0.1781789 | 4.84850 | 39105.752 | 89.25 | | ^1A1 | 3 | 0.2134988 | 5.80960 | 46857.581 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1003067 | 2.72948 | 22014.765 | 98.90 | | ^3A1 | 2 | 0.1766235 | 4.80617 | 38764.372 | 97.11 | | ^3A1 | 3 | 0.2075070 | 5.64655 | 45542.512 | 96.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1743771 | 4.74504 | 38271.350 | 89.08 | | ^1B1 | 2 | 0.2459069 | 6.69147 | 53970.331 | 88.67 | | ^1B1 | 3 | 0.2810122 | 7.64673 | 61675.047 | 89.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1745028 | 4.74846 | 38298.927 | 96.98 | | ^3B1 | 2 | 0.2451012 | 6.66954 | 53793.493 | 96.75 | | ^3B1 | 3 | 0.2815084 | 7.66023 | 61783.956 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1743771 | 4.74504 | 38271.350 | 89.08 | | ^1B2 | 2 | 0.2459069 | 6.69147 | 53970.331 | 88.67 | | ^1B2 | 3 | 0.2810122 | 7.64673 | 61675.047 | 89.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1745028 | 4.74846 | 38298.927 | 96.98 | | ^3B2 | 2 | 0.2451012 | 6.66954 | 53793.493 | 96.75 | | ^3B2 | 3 | 0.2815084 | 7.66023 | 61783.956 | 97.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2765190 | 7.52446 | 60688.901 | 89.65 | | ^1A2 | 2 | 0.5240270 | 14.25950 | 115010.639 | 88.59 | | ^1A2 | 3 | 0.5253179 | 14.29463 | 115293.949 | 88.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2780532 | 7.56621 | 61025.617 | 96.92 | | ^3A2 | 2 | 0.5231047 | 14.23440 | 114808.208 | 95.06 | | ^3A2 | 3 | 0.5254625 | 14.29856 | 115325.677 | 94.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.0238342892 2 ^1A1 -105.9869970606 3 ^1A1 -105.9516771312 1 ^3A1 -106.0648693283 2 ^3A1 -105.9885525026 3 ^3A1 -105.9576690228 1 ^1B1 -105.9907988774 2 ^1B1 -105.9192690577 3 ^1B1 -105.8841637850 1 ^3B1 -105.9906732286 2 ^3B1 -105.9200747882 3 ^3B1 -105.8836675622 1 ^1B2 -105.9907988774 2 ^1B2 -105.9192690577 3 ^1B2 -105.8841637850 1 ^3B2 -105.9906732286 2 ^3B2 -105.9200747882 3 ^3B2 -105.8836675622 1 ^1A2 -105.8886569985 2 ^1A2 -105.6411489482 3 ^1A2 -105.6398580901 1 ^3A2 -105.8871228082 2 ^3A2 -105.6420712894 3 ^3A2 -105.6397135295 Total SCF energy: -105.7585827803 Total RSTAR energy: -106.1651759799 Total CCSD energy: -106.1563406861 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1515381 | 4.12356 | 33258.769 | 91.28 | | ^1A1 | 2 | 0.2000815 | 5.44449 | 43912.816 | 92.57 | | ^1A1 | 3 | 0.2374644 | 6.46173 | 52117.409 | 93.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0994862 | 2.70716 | 21834.688 | 99.12 | | ^3A1 | 2 | 0.1929936 | 5.25162 | 42357.196 | 98.10 | | ^3A1 | 3 | 0.2325673 | 6.32848 | 51042.623 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1946198 | 5.29587 | 42714.108 | 92.59 | | ^1B1 | 2 | 0.2692206 | 7.32586 | 59087.085 | 92.55 | | ^1B1 | 3 | 0.3002963 | 8.17148 | 65907.425 | 92.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1911959 | 5.20270 | 41962.643 | 98.01 | | ^3B1 | 2 | 0.2663864 | 7.24874 | 58465.047 | 97.96 | | ^3B1 | 3 | 0.2983367 | 8.11815 | 65477.332 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1946198 | 5.29587 | 42714.108 | 92.59 | | ^1B2 | 2 | 0.2692206 | 7.32586 | 59087.085 | 92.55 | | ^1B2 | 3 | 0.3002963 | 8.17148 | 65907.425 | 92.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1911959 | 5.20270 | 41962.643 | 98.01 | | ^3B2 | 2 | 0.2663864 | 7.24874 | 58465.047 | 97.96 | | ^3B2 | 3 | 0.2983367 | 8.11815 | 65477.332 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2964568 | 8.06700 | 65064.753 | 92.79 | | ^1A2 | 2 | 0.5401205 | 14.69743 | 118542.744 | 93.11 | | ^1A2 | 3 | 0.5729155 | 15.58982 | 125740.422 | 92.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2963702 | 8.06464 | 65045.737 | 97.93 | | ^3A2 | 2 | 0.5404189 | 14.70555 | 118608.248 | 98.07 | | ^3A2 | 3 | 0.5723676 | 15.57491 | 125620.162 | 97.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.0048025820 2 ^1A1 -105.9562591705 3 ^1A1 -105.9188762944 1 ^3A1 -106.0568545244 2 ^3A1 -105.9633471004 3 ^3A1 -105.9237733828 1 ^1B1 -105.9617208865 2 ^1B1 -105.8871201160 3 ^1B1 -105.8560443591 1 ^3B1 -105.9651448149 2 ^3B1 -105.8899543267 3 ^3B1 -105.8580040053 1 ^1B2 -105.9617208865 2 ^1B2 -105.8871201160 3 ^1B2 -105.8560443591 1 ^3B2 -105.9651448149 2 ^3B2 -105.8899543267 3 ^3B2 -105.8580040053 1 ^1A2 -105.8598838547 2 ^1A2 -105.6162201966 3 ^1A2 -105.5834251643 1 ^3A2 -105.8599704977 2 ^3A2 -105.6159217417 3 ^3A2 -105.5839731089 Total SCF energy: -105.7585827803 Total RSTAR energy: -106.1563406861 Total CC3 energy: -106.1693723913 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1452388 | 3.95215 | 31876.237 | 85.04 | | ^1A1 | 2 | 0.1967061 | 5.35265 | 43172.008 | 86.76 | | ^1A1 | 3 | 0.2347196 | 6.38704 | 51514.995 | 88.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1038283 | 2.82531 | 22787.678 | 98.81 | | ^3A1 | 2 | 0.1921129 | 5.22766 | 42163.912 | 96.46 | | ^3A1 | 3 | 0.2301859 | 6.26368 | 50519.956 | 95.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1918179 | 5.21963 | 42099.158 | 86.85 | | ^1B1 | 2 | 0.2663824 | 7.24864 | 58464.189 | 86.54 | | ^1B1 | 3 | 0.2976321 | 8.09898 | 65322.692 | 87.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1896804 | 5.16147 | 41630.041 | 96.29 | | ^3B1 | 2 | 0.2644817 | 7.19691 | 58047.028 | 96.13 | | ^3B1 | 3 | 0.2964529 | 8.06689 | 65063.880 | 96.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1918179 | 5.21963 | 42099.158 | 86.85 | | ^1B2 | 2 | 0.2663824 | 7.24864 | 58464.189 | 86.54 | | ^1B2 | 3 | 0.2976321 | 8.09898 | 65322.692 | 87.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1896804 | 5.16147 | 41630.041 | 96.29 | | ^3B2 | 2 | 0.2644817 | 7.19691 | 58047.028 | 96.13 | | ^3B2 | 3 | 0.2964529 | 8.06689 | 65063.880 | 96.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2939414 | 7.99855 | 64512.685 | 86.96 | | ^1A2 | 2 | 0.5377856 | 14.63389 | 118030.300 | 87.75 | | ^1A2 | 3 | 0.5616302 | 15.28273 | 123263.571 | 83.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2942502 | 8.00695 | 64580.448 | 96.10 | | ^3A2 | 2 | 0.5386309 | 14.65689 | 118215.810 | 96.41 | | ^3A2 | 3 | 0.5595817 | 15.22699 | 122813.986 | 92.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.0241335685 2 ^1A1 -105.9726662475 3 ^1A1 -105.9346528012 1 ^3A1 -106.0655440903 2 ^3A1 -105.9772594718 3 ^3A1 -105.9391865323 1 ^1B1 -105.9775545138 2 ^1B1 -105.9029899452 3 ^1B1 -105.8717403060 1 ^3B1 -105.9796919671 2 ^3B1 -105.9048906683 3 ^3B1 -105.8729195398 1 ^1B2 -105.9775545138 2 ^1B2 -105.9029899452 3 ^1B2 -105.8717403060 1 ^3B2 -105.9796919671 2 ^3B2 -105.9048906683 3 ^3B2 -105.8729195398 1 ^1A2 -105.8754309654 2 ^1A2 -105.6315867704 3 ^1A2 -105.6077422311 1 ^3A2 -105.8751222172 2 ^3A2 -105.6307415236 3 ^3A2 -105.6097906902 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 53846.144 13563.605 Date and time (Linux) : Thu Jan 23 11:16:45 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 57 minutes 33 seconds Total wall time used in DALTON: 3 hours 46 minutes 6 seconds Date and time (Linux) : Thu Jan 23 11:16:45 2020 Host name : nazare013.cluster