************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:02:36 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *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 1.300 ******************************************************************* *********** 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 0.35060596 Isotope 1 3 : 0.00000000 0.00000000 -0.94939404 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 -0.9493940396 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.424834 0.000000 1.000000 0.000000 IC 2.424834 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 208417.98 MHz ( 6.952076 cm-1) @ Nuclear repulsion energy : 20.769230769231 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 0.30727152 0.78100626 2.60515647 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.53 seconds Total CPU time used in HERMIT: 4.84 seconds Total wall time used in HERMIT: 1.23 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 -26.390363 -3.078868 -1.285779 -0.449827 -0.178569 -0.105793 Huckel EWMO eigenvalues for symmetry : 2 -0.746906 -0.113094 Huckel EWMO eigenvalues for symmetry : 3 -0.746906 -0.113094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:02:37 2020 Host name : nazare087.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 -Implicit frozen core calculation -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 1.23 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -104.534403421 4.95D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.910973 @ MULPOP Li 0.94; F -0.94; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.217027256 9.81D-01 -6.83D-01 4 1 1 0 Virial theorem: -V/T = 1.945373 @ MULPOP Li 0.10; F -0.10; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.328197944 3.94D-01 -1.11D-01 4 1 1 0 Virial theorem: -V/T = 1.945362 @ MULPOP Li -0.16; F 0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.378517252 3.30D-01 -5.03D-02 4 1 1 0 Virial theorem: -V/T = 1.954371 @ MULPOP Li -0.34; F 0.34; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.398684224 2.18D-01 -2.02D-02 4 1 1 0 Virial theorem: -V/T = 1.954529 @ MULPOP Li -0.41; F 0.41; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.419749118 1.10D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.958187 @ MULPOP Li -0.58; F 0.58; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.421635804 3.23D-02 -1.89D-03 4 1 1 0 Virial theorem: -V/T = 1.957774 @ MULPOP Li -0.61; F 0.61; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.421992701 1.20D-02 -3.57D-04 4 1 1 0 Virial theorem: -V/T = 1.958161 @ MULPOP Li -0.63; F 0.63; ----------------------------------------------------------------------------- @ 9 -105.422016835 1.58D-03 -2.41D-05 4 1 1 0 Virial theorem: -V/T = 1.958117 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 10 -105.422017739 4.02D-04 -9.05D-07 4 1 1 0 Virial theorem: -V/T = 1.958100 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 11 -105.422017765 1.61D-04 -2.55D-08 4 1 1 0 Virial theorem: -V/T = 1.958112 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 12 -105.422017766 2.03D-05 -1.08D-09 4 1 1 0 Virial theorem: -V/T = 1.958109 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 13 -105.422017766 3.35D-06 -8.46D-11 4 1 1 0 Virial theorem: -V/T = 1.958109 @ MULPOP Li -0.64; F 0.64; ----------------------------------------------------------------------------- @ 14 -105.422017766 3.56D-07 -2.42D-12 4 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -105.422017766040 3.56D-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 -26.43837269 -3.13776712 -1.42914521 -0.28663348 0.02651417 0.03626665 0.09839579 0.12709443 0.17439621 0.18023333 0.23200684 0.33047394 0.42694422 0.46855784 0.47250386 0.49772128 0.56259243 0.70924836 0.86753862 0.96355755 0.98363083 1.14721610 1.18476126 1.26358878 2 B1 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495 0.47379047 0.49614758 0.50039619 0.71504368 0.98974506 1.13819438 1.25721544 1.27939281 1.36211409 1.38179308 1.78413625 2.19300894 2.59734269 3.70110407 4.02351878 4.68668015 3 B2 -0.90399866 0.03551619 0.12953576 0.17912440 0.34229495 0.47379047 0.49614758 0.50039619 0.71504368 0.98974506 1.13819438 1.25721544 1.27939281 1.36211409 1.38179308 1.78413625 2.19300894 2.59734269 3.70110407 4.02351878 4.68668015 4 A2 0.17439621 0.47250386 0.49772128 0.98363083 1.18476126 1.26358878 1.34225087 1.92433774 2.57803043 4.78424388 5.99306301 11.59090125 11.79555907 14.99461443 15.36496951 31.75522257 E(LUMO) : 0.02651417 au (symmetry 1) - E(HOMO) : -0.28663348 au (symmetry 1) ------------------------------------------ gap : 0.31314765 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.994 1.104 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.422017766040 @ Nuclear repulsion: 20.769230769231 @ Electronic energy: -126.191248535271 @ Final gradient norm: 0.000000356080 Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0022 -1.0365 0.1529 0.0948 -0.0469 0.0024 -0.0456 2 Li :s -0.0026 -0.2576 -0.3621 0.6199 -0.2058 -0.0582 -0.3703 3 Li :s -0.0038 -0.6431 -0.0997 -0.1364 -23.8167 -1.3375 43.7851 4 Li :s -0.0018 -0.5158 -0.0483 0.2554 44.8688 -4.9871 -76.0143 5 Li :s 0.0000 0.0162 0.0013 -0.0470 -5.3826 0.2484 6.3400 6 Li :pz -0.0006 -0.2296 -0.0718 0.4668 -0.0728 -0.0282 -0.1353 7 Li :pz 0.0007 0.2891 0.0931 -0.0148 0.9515 -2.7119 -0.0280 8 Li :pz 0.0000 0.0051 0.0017 -0.0263 0.1439 -1.0739 0.7225 9 Li :pz -0.0000 -0.0009 -0.0004 0.0013 -0.0826 1.4888 -0.4271 10 Li :dxx 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060 11 Li :dyy 0.0001 0.0276 0.0144 -0.0349 -0.0060 0.0621 -0.0060 12 Li :dzz 0.0000 -0.0091 0.0025 0.0338 0.0689 -0.1892 0.1054 13 Li :dxx 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997 14 Li :dyy 0.0010 0.1619 0.0192 -0.0415 -0.4124 0.6592 0.3997 15 Li :dzz 0.0010 0.1918 0.0234 -0.0545 -0.4995 0.8533 -0.1931 16 Li :dxx 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782 17 Li :dyy 0.0003 0.0812 0.0085 -0.0567 -4.9570 0.6733 8.3782 18 Li :dzz 0.0003 0.0803 0.0070 -0.0928 -4.8949 0.6807 8.6595 19 Li :fxxz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532 20 Li :fyyz -0.0002 -0.0310 -0.0064 0.0236 -0.0717 0.1351 0.0532 21 Li :fzzz -0.0002 -0.0383 -0.0099 0.0373 -0.0641 0.0844 0.0558 22 Li :fxxz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636 23 Li :fyyz -0.0000 -0.0201 -0.0083 0.0093 -0.0865 0.3029 -0.0636 24 Li :fzzz -0.0000 -0.0179 -0.0074 -0.0006 -0.0836 0.3035 -0.0395 25 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171 26 Li :g500 -0.0001 -0.0056 -0.0003 -0.0022 0.0126 -0.0090 -0.0341 27 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231 28 Li :g500 -0.0000 -0.0028 -0.0002 -0.0011 0.0063 -0.0045 -0.0171 29 Li :g500 -0.0001 -0.0086 0.0000 0.0005 0.0206 -0.0406 0.0231 30 Li :g500 -0.0000 -0.0073 -0.0006 0.0037 0.0140 -0.0411 0.0434 31 F :s -1.0016 0.0108 0.0047 0.0027 -0.0005 0.0030 -0.0024 32 F :s -0.0090 -0.4070 -0.8800 0.3161 -0.0339 -0.0210 -0.0581 33 F :s -0.0012 -0.0510 -0.0080 0.0357 -0.0074 -0.0512 0.0325 34 F :s 0.0023 0.1808 -0.0325 -0.0583 -0.1456 0.0559 0.4106 35 F :s 0.0067 0.5231 -0.0424 -0.3650 -0.3446 2.6211 -1.3467 36 F :pz 0.0061 0.2904 -0.3207 -0.7651 0.1850 0.0152 0.2983 37 F :pz -0.0021 0.0172 0.0015 -0.0322 -0.0489 0.0453 0.0919 38 F :pz -0.0024 -0.1743 0.1053 0.0455 0.2459 -0.2091 -0.3619 39 F :pz -0.0018 -0.1431 0.0567 -0.0699 0.0915 -0.2443 0.2322 45 F :dzz 0.0014 -0.0328 0.0051 0.0146 -0.0008 -0.0044 0.0021 46 F :dxx -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875 47 F :dyy -0.0003 -0.0166 -0.0080 0.0093 -0.0250 -0.0371 0.0875 48 F :dzz -0.0004 0.0087 -0.0036 -0.0183 -0.0265 -0.0244 0.1073 52 F :fxxz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343 53 F :fyyz -0.0000 0.0053 -0.0041 -0.0064 -0.0194 0.0148 0.0343 54 F :fzzz -0.0000 0.0043 -0.0061 -0.0040 -0.0197 0.0142 0.0333 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0328 -0.0000 -0.0978 -0.0336 0.0019 -0.1386 0.2051 2 Li :s 0.1475 -0.0000 -0.2044 -0.4192 0.2090 -0.3937 0.2416 3 Li :s 16.6877 0.0000 -28.7497 -55.8285 -21.5230 58.4115 15.0530 4 Li :s -49.6754 -0.0000 49.3758 88.7373 85.9614 -85.1627 -25.9333 5 Li :s 3.2668 0.0000 -3.2452 -5.2876 -3.9240 4.1257 1.2761 6 Li :pz -0.0962 0.0000 0.0702 -0.1047 0.1217 0.0244 0.0620 7 Li :pz -7.7013 0.0000 -0.1197 -2.0900 18.3861 6.7018 -2.8245 8 Li :pz -3.2415 0.0000 -0.4719 -1.3199 3.7741 1.5656 0.3951 9 Li :pz 1.3802 -0.0000 0.2019 0.4179 -0.9573 -0.3923 -0.1097 10 Li :dxx 0.1917 -0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314 11 Li :dyy 0.1917 0.4172 -0.2054 0.1410 -0.5875 0.6570 -0.2314 12 Li :dzz -0.5368 0.0000 0.4606 -0.6555 1.0671 0.8326 -1.0446 13 Li :dxx 1.9692 1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417 14 Li :dyy 1.9692 -1.8883 0.8415 -0.3115 -4.0311 -3.3194 -0.8417 15 Li :dzz 2.6647 -0.0000 -2.2609 2.4945 -5.2845 -1.6801 1.9905 16 Li :dxx 6.0029 -0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160 17 Li :dyy 6.0029 0.9203 -6.1974 -10.1569 -11.2216 10.7397 3.4160 18 Li :dzz 5.9377 0.0000 -4.7528 -11.0407 -11.2134 10.2230 2.8212 19 Li :fxxz 0.4107 0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855 20 Li :fyyz 0.4107 -0.0053 0.0075 0.0391 -0.9626 0.0662 -0.4855 21 Li :fzzz 0.2752 0.0000 -0.0017 -0.0331 -0.6420 0.1486 -0.3823 22 Li :fxxz 0.8477 -0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489 23 Li :fyyz 0.8477 0.0111 0.0295 0.3116 -2.0255 -1.0961 0.7489 24 Li :fzzz 0.8744 -0.0000 0.0406 0.3528 -2.0471 -0.5888 -0.3745 25 Li :g500 -0.0092 -0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623 26 Li :g500 -0.0184 -0.0000 -0.1533 0.0889 -0.0263 0.3299 0.1246 27 Li :g500 -0.1116 -0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682 28 Li :g500 -0.0092 0.1441 -0.0766 0.0444 -0.0132 0.1650 0.0623 29 Li :g500 -0.1116 0.1427 0.0833 -0.1507 0.1711 0.3420 -0.2682 30 Li :g500 -0.1131 0.0000 0.1596 -0.2038 0.2100 0.2237 -0.4037 31 F :s 0.0081 -0.0000 0.0086 -0.0017 -0.0166 -0.0274 0.0231 32 F :s 0.1069 -0.0000 0.0679 -0.0067 0.0774 0.0163 0.1309 33 F :s -0.1126 0.0000 -0.0845 -0.0268 0.2748 0.4558 -0.3674 34 F :s 0.3465 0.0000 0.0300 -0.4490 -0.6966 1.9067 -2.8883 35 F :s 7.0534 -0.0000 0.3423 3.7533 -16.4287 -13.1122 10.6200 36 F :pz 0.0267 -0.0000 -0.0448 0.3515 0.0783 0.0078 0.0817 37 F :pz 0.1573 0.0000 -0.0171 -0.1112 -0.3785 0.0799 0.0251 38 F :pz -0.7648 -0.0000 0.0929 0.5114 1.7822 -0.4077 -0.0585 39 F :pz -0.8619 -0.0000 0.0663 -0.3562 1.8268 -0.3974 3.2246 40 F :dxx -0.0025 -0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083 41 F :dyy -0.0025 0.0001 -0.0031 -0.0007 0.0084 0.0101 -0.0083 42 F :dzz -0.0022 0.0000 -0.0026 0.0021 0.0036 0.0138 -0.0095 43 F :dxx -0.0065 -0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310 44 F :dyy -0.0065 0.0015 -0.0075 -0.0052 0.0203 0.0324 -0.0310 45 F :dzz -0.0150 0.0000 -0.0010 0.0009 0.0266 0.0402 -0.0213 46 F :dxx -0.0550 -0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310 47 F :dyy -0.0550 0.0073 -0.0516 -0.1095 0.1468 0.6274 -0.7310 48 F :dzz -0.0291 0.0000 -0.0745 -0.0871 0.0671 0.6747 -0.7470 52 F :fxxz 0.0540 0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296 53 F :fyyz 0.0540 -0.0011 -0.0068 -0.0473 -0.1314 0.0342 0.0296 54 F :fzzz 0.0534 0.0000 -0.0046 -0.0494 -0.1277 0.0298 0.0322 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247 2 Li :px 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066 3 Li :px 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036 4 Li :px -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861 5 Li :dxz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227 6 Li :dxz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361 7 Li :dxz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299 8 Li :fxxx -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 9 Li :fxyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 10 Li :fxzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517 11 Li :fxxx -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 12 Li :fxyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 13 Li :fxzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428 14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212 17 F :px -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278 18 F :px -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911 19 F :px 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820 20 F :px 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460 22 F :dxz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153 23 F :dxz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167 27 F :fxxx -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 28 F :fxyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 29 F :fxzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826 Orbital 8 9 10 11 1 Li :px 0.0000 -0.2701 0.1403 0.3179 2 Li :px -0.0000 -23.0277 -28.1416 1.6516 3 Li :px -0.0000 -2.6155 -1.0428 -1.0345 4 Li :px 0.0000 0.6018 0.1807 0.2647 5 Li :dxz -0.0000 -2.3290 -5.8899 -2.0425 6 Li :dxz -0.0000 -4.2862 7.2339 7.5661 7 Li :dxz -0.0000 0.6367 -0.9307 -0.8617 8 Li :fxxx 0.0851 0.7187 0.8897 -0.0646 9 Li :fxyy -0.2552 0.7187 0.8897 -0.0646 10 Li :fxzz -0.0000 -0.6862 -0.6984 -0.6024 11 Li :fxxx -0.2650 2.3045 2.3498 0.0864 12 Li :fxyy 0.7951 2.3045 2.3498 0.0864 13 Li :fxzz 0.0000 1.6248 1.3443 0.5315 14 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060 15 Li :g500 0.0024 -0.0476 -1.3164 -0.5060 16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278 17 F :px -0.0000 0.4028 0.0021 0.3619 18 F :px -0.0000 -0.4512 0.0223 -0.8336 19 F :px 0.0000 1.9895 -0.0351 3.7521 20 F :px 0.0000 13.1517 18.0459 -2.3999 21 F :dxz -0.0000 0.0077 0.0040 -0.0173 22 F :dxz -0.0000 -0.0056 -0.0194 0.0024 23 F :dxz -0.0000 -0.3215 -0.3853 0.1931 24 F :fxxx 0.0005 0.0005 0.0048 -0.0129 25 F :fxyy -0.0015 0.0005 0.0048 -0.0129 27 F :fxxx -0.0031 -0.1435 0.0382 -0.3577 28 F :fxyy 0.0092 -0.1435 0.0382 -0.3577 29 F :fxzz -0.0000 -0.1366 0.0581 -0.3674 32 F :g500 -0.0000 0.0046 0.0052 -0.0100 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1838 0.0036 -0.0135 -0.0395 0.0245 0.0063 -0.1247 2 Li :py 0.4040 1.1391 -3.1530 0.5677 -8.0066 6.4944 -4.1066 3 Li :py 0.0083 0.8179 -2.8053 0.2552 -3.2118 -0.0250 -1.1036 4 Li :py -0.0015 -1.4162 1.3604 -0.0919 0.9382 0.0495 0.2861 5 Li :dyz -0.0364 0.2043 -0.5613 0.9724 -1.2390 1.0611 -2.6227 6 Li :dyz 0.0418 0.0144 0.0249 -4.0115 -1.0834 -1.7436 8.7361 7 Li :dyz -0.0068 -0.0058 0.0068 1.8783 0.3235 0.3125 -1.7299 8 Li :fxxy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 9 Li :fyyy -0.0298 -0.0449 0.1266 -0.0080 0.2905 -0.0055 0.1386 10 Li :fyzz -0.0392 0.0497 -0.1354 0.0385 -0.3545 -0.0610 -0.2517 11 Li :fxxy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 12 Li :fyyy -0.0316 -0.1452 0.4096 -0.0789 1.1132 -0.7417 0.4896 13 Li :fyzz -0.0254 -0.1105 0.3358 -0.0290 0.7354 0.6563 0.5428 14 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 15 Li :g500 -0.0021 0.0184 -0.0540 0.3237 -0.0748 0.3323 -0.7334 16 Li :g500 -0.0033 0.0409 -0.1155 0.3389 -0.2360 0.4245 -0.8212 17 F :py -0.9724 0.0373 0.1465 -0.0321 -0.1966 -0.0335 -0.1278 18 F :py -0.0329 0.0501 -0.1360 -0.0138 -0.2707 -0.5088 -0.1911 19 F :py 0.1102 -0.2116 0.6038 0.0159 1.1301 2.1363 0.8820 20 F :py 0.0421 -0.7116 1.9614 -0.4999 5.3695 -5.3289 2.4460 22 F :dyz 0.0101 0.0003 -0.0024 -0.0013 -0.0053 0.0007 0.0153 23 F :dyz 0.0253 0.0183 -0.0587 -0.0152 -0.1330 0.0200 0.0167 27 F :fxxy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 28 F :fyyy -0.0109 0.0179 -0.0504 0.0006 -0.0923 -0.2048 -0.0808 29 F :fyzz -0.0200 0.0183 -0.0490 0.0002 -0.0937 -0.2125 -0.0826 Orbital 8 9 10 11 1 Li :py -0.0000 -0.2701 0.1403 0.3179 2 Li :py -0.0000 -23.0277 -28.1416 1.6516 3 Li :py -0.0000 -2.6155 -1.0428 -1.0345 4 Li :py 0.0000 0.6018 0.1807 0.2647 5 Li :dyz -0.0000 -2.3290 -5.8899 -2.0425 6 Li :dyz -0.0000 -4.2862 7.2339 7.5661 7 Li :dyz -0.0000 0.6367 -0.9307 -0.8617 8 Li :fxxy -0.2552 0.7187 0.8897 -0.0646 9 Li :fyyy 0.0851 0.7187 0.8897 -0.0646 10 Li :fyzz -0.0000 -0.6862 -0.6984 -0.6024 11 Li :fxxy 0.7951 2.3045 2.3498 0.0864 12 Li :fyyy -0.2650 2.3045 2.3498 0.0864 13 Li :fyzz 0.0000 1.6248 1.3443 0.5315 14 Li :g500 0.0024 -0.0476 -1.3164 -0.5060 15 Li :g500 -0.0008 -0.0476 -1.3164 -0.5060 16 Li :g500 -0.0000 -0.3607 -1.5780 -0.8278 17 F :py -0.0000 0.4028 0.0021 0.3619 18 F :py -0.0000 -0.4512 0.0223 -0.8336 19 F :py 0.0000 1.9895 -0.0351 3.7521 20 F :py 0.0000 13.1517 18.0459 -2.3999 21 F :dyz -0.0000 0.0077 0.0040 -0.0173 22 F :dyz -0.0000 -0.0056 -0.0194 0.0024 23 F :dyz 0.0000 -0.3215 -0.3853 0.1931 24 F :fxxy -0.0015 0.0005 0.0048 -0.0129 25 F :fyyy 0.0005 0.0005 0.0048 -0.0129 27 F :fxxy 0.0092 -0.1435 0.0382 -0.3577 28 F :fyyy -0.0031 -0.1435 0.0382 -0.3577 29 F :fyzz -0.0000 -0.1366 0.0581 -0.3674 32 F :g500 -0.0000 0.0046 0.0052 -0.0100 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8345 -1.7388 0.6231 3.0160 -0.1456 -0.0000 -0.2471 2 Li :dxy -3.7765 7.9348 -3.4304 -11.1789 2.0462 0.0000 1.5882 3 Li :dxy 1.8405 -1.6602 0.6610 1.4136 -0.2183 -0.0000 -0.1673 4 Li :fxyz -0.0106 -0.1627 -0.5330 0.1983 1.0960 -0.0000 1.4119 5 Li :fxyz 0.0222 0.4712 1.2775 -0.1533 -0.6208 0.0000 -0.8805 6 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 -0.2887 -0.1105 7 Li :g500 0.2883 -0.5929 0.2737 1.0325 -0.3171 0.2887 -0.1105 8 Li :g500 0.2854 -0.6028 0.2382 1.0730 0.4144 -0.0000 -0.4913 9 F :dxy 0.0002 0.0023 -0.0038 0.0076 0.0182 -0.0000 0.0091 10 F :dxy 0.0030 0.0086 0.0162 0.0158 -0.0306 0.0000 -0.0030 11 F :dxy 0.0147 0.0707 0.1642 0.0424 -0.4515 -0.0000 -0.0998 13 F :fxyz -0.0022 -0.0050 -0.0111 -0.0169 0.0108 0.0000 0.0271 14 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 0.0003 0.0048 15 F :g500 -0.0002 -0.0008 -0.0045 0.0017 0.0146 -0.0003 0.0048 16 F :g500 -0.0002 0.0002 -0.0049 0.0033 0.0151 0.0000 0.0051 Orbital 8 9 10 1 Li :dxy -1.0508 -1.2688 0.0614 2 Li :dxy 9.8843 -2.4857 3.0775 3 Li :dxy -0.9627 0.2060 -0.2849 4 Li :fxyz -0.3083 -1.4622 0.0576 5 Li :fxyz 0.1515 0.5794 -0.0653 6 Li :g500 -1.0768 0.3617 -0.3412 7 Li :g500 -1.0768 0.3617 -0.3412 8 Li :g500 -1.1299 0.0012 -0.4454 9 F :dxy 0.0123 -0.0066 -0.0536 10 F :dxy 0.0380 0.2023 0.0162 11 F :dxy 0.2423 2.1453 -0.0551 12 F :fxyz -0.0070 0.0024 -0.0826 13 F :fxyz 0.0017 -0.0092 1.1144 14 F :g500 -0.0018 -0.0361 -0.0326 15 F :g500 -0.0018 -0.0361 -0.0326 16 F :g500 0.0022 -0.0327 -0.0475 Total CPU time used in SIRIUS : 3.11 seconds Total wall time used in SIRIUS : 1.13 seconds Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4384 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.1378 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -105.7244751464723578 Iter. 1: Coupled cluster CC2 energy : -105.7244142390818240 Iter. 2: Coupled cluster CC2 energy : -105.7271807037192843 Iter. 3: Coupled cluster CC2 energy : -105.7279771919786810 Iter. 4: Coupled cluster CC2 energy : -105.7278733587825741 Iter. 5: Coupled cluster CC2 energy : -105.7278295082968640 Iter. 6: Coupled cluster CC2 energy : -105.7278482428933160 Iter. 7: Coupled cluster CC2 energy : -105.7278512155067176 Iter. 8: Coupled cluster CC2 energy : -105.7278488480140481 Iter. 9: Coupled cluster CC2 energy : -105.7278485572386018 Iter. 10: Coupled cluster CC2 energy : -105.7278484824500282 Iter. 11: Coupled cluster CC2 energy : -105.7278484195463477 Iter. 12: Coupled cluster CC2 energy : -105.7278484953545217 Iter. 13: Coupled cluster CC2 energy : -105.7278484878669218 CC2 energy converged to within 0.10D-07 is -105.727848487867 Final 2-norm of the CC vector function: 3.96784747D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4220177660 Total MP2 energy: -105.7244751465 Total CC2 energy: -105.7278484879 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596232523 4.3435696480 2 0.1642631404 4.4698274242 3 0.2069762884 5.6321113058 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.568225235537582 @@ 1 2 -105.563585347494538 @@ 1 3 -105.520872199476216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1107 % Double Excitation Contribution : 7.8893 % ||T1||/||T2|| : 3.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.792778 | | 1 1 | 3 2 | 59 | | 0.476141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.115214 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.181967 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.081465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.191949 Printed all double excitations greater than 0.056176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3152 % Double Excitation Contribution : 9.6848 % ||T1||/||T2|| : 3.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.352858 | | 1 1 | 2 2 | 58 | | 0.754602 | | 1 1 | 4 2 | 60 | | -0.444860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.118485 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.069278 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.148878 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.103472 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.070557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190069 Printed all double excitations greater than 0.062241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9928 % Double Excitation Contribution : 7.0072 % ||T1||/||T2|| : 3.6430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.443962 | | 1 1 | 2 2 | 58 | | -0.205583 | | 1 1 | 3 2 | 59 | | 0.657610 | | 1 1 | 6 2 | 62 | | 0.384983 | | 1 1 | 7 2 | 63 | | 0.284991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.094944 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.062694 | | 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.070298 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.060806 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.099985 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.086594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052942 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0749139397 2.0385119962 2 0.1599392161 4.3521674607 3 0.1976580054 5.3785479281 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.652934548152714 @@ 1 2 -105.567909271724631 @@ 1 3 -105.530190482431550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4649 % Double Excitation Contribution (+/-): 0.1147 % / 0.4204 % ||T1||/||T2|| : 13.6339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.473513 | | 1 1 | 2 2 | 58 | | 0.206719 | | 1 1 | 3 2 | 59 | | 0.689420 | | 1 1 | 7 2 | 63 | | 0.429866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.015117 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.017477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8220 % Double Excitation Contribution (+/-): 0.2411 % / 1.9368 % ||T1||/||T2|| : 6.7018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.444009 | | 1 1 | 2 2 | 58 | | 0.703656 | | 1 1 | 4 2 | 60 | | -0.506661 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.056703 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.040444 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.063993 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.042143 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.033166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0701 % Double Excitation Contribution (+/-): 0.2498 % / 2.6801 % ||T1||/||T2|| : 5.7560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686706 | | 1 1 | 2 2 | 58 | | 0.460394 | | 1 1 | 3 2 | 59 | | -0.378827 | | 1 1 | 6 2 | 62 | | -0.206831 | | 1 1 | 7 2 | 63 | | -0.286007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.103552 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.062831 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.057134 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.036547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034234 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1622450513 4.4149124266 2 0.2360883952 6.4242920288 3 0.2657953673 7.2326598618 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.565603436583814 @@ 2 2 -105.491760092683748 @@ 2 3 -105.462053120532303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1356 % Double Excitation Contribution : 9.8644 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.805868 | | 2 1 | 2 2 | 33 | | 0.484841 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.136125 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.165881 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.105028 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.069234 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.090887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189880 Printed all double excitations greater than 0.062815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7516 % Double Excitation Contribution : 10.2484 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.483898 | | 2 1 | 2 2 | 33 | | 0.755560 | | 2 1 | 4 2 | 35 | | -0.235679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.102590 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.099660 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.104713 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.067238 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.109341 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.155112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8351 % Double Excitation Contribution : 9.1649 % ||T1||/||T2|| : 3.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.920406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.135510 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.168611 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.114948 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.066636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190615 Printed all double excitations greater than 0.060547 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611430598 4.3849257120 2 0.2327610801 6.3337511807 3 0.2666669418 7.2563766099 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.566705428104896 @@ 2 2 -105.495087407731972 @@ 2 3 -105.461181546049104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6655 % Double Excitation Contribution (+/-): 0.2310 % / 2.1035 % ||T1||/||T2|| : 6.4680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.816413 | | 2 1 | 2 2 | 33 | | 0.528225 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.060419 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.076673 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.052484 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.035303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197652 Printed all double excitations greater than 0.030558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3151 % Double Excitation Contribution (+/-): 0.2388 % / 2.4461 % ||T1||/||T2|| : 6.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.528146 | | 2 1 | 2 2 | 33 | | 0.758350 | | 2 1 | 4 2 | 35 | | -0.279884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.043622 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.051955 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.064857 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.040228 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.054648 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.063467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6544 % Double Excitation Contribution (+/-): 0.2398 % / 2.1058 % ||T1||/||T2|| : 6.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.952962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.064303 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.081685 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.056903 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.033240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.030631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1622450513 4.4149124266 2 0.2360883952 6.4242920288 3 0.2657953673 7.2326598618 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.565603436583814 @@ 3 2 -105.491760092683805 @@ 3 3 -105.462053120532275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1356 % Double Excitation Contribution : 9.8644 % ||T1||/||T2|| : 3.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.805868 | | 3 1 | 2 2 | 33 | | 0.484841 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.136125 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.165881 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.105028 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.069234 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.090887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189880 Printed all double excitations greater than 0.062815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7516 % Double Excitation Contribution : 10.2484 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.483898 | | 3 1 | 2 2 | 33 | | 0.755560 | | 3 1 | 4 2 | 35 | | -0.235679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.102590 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.099660 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.104713 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.067238 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.109341 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.155112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8351 % Double Excitation Contribution : 9.1649 % ||T1||/||T2|| : 3.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.920406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.135510 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.168611 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.114948 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.066636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190615 Printed all double excitations greater than 0.060547 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611430598 4.3849257120 2 0.2327610801 6.3337511807 3 0.2666669418 7.2563766099 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.566705428104896 @@ 3 2 -105.495087407732015 @@ 3 3 -105.461181546049076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6655 % Double Excitation Contribution (+/-): 0.2310 % / 2.1035 % ||T1||/||T2|| : 6.4680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.816413 | | 3 1 | 2 2 | 33 | | 0.528225 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.060419 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.076673 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.052484 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.035303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197652 Printed all double excitations greater than 0.030558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3151 % Double Excitation Contribution (+/-): 0.2388 % / 2.4461 % ||T1||/||T2|| : 6.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.528146 | | 3 1 | 2 2 | 33 | | 0.758350 | | 3 1 | 4 2 | 35 | | -0.279884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.043622 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.051955 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.064857 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.040228 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.054648 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.063467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6544 % Double Excitation Contribution (+/-): 0.2398 % / 2.1058 % ||T1||/||T2|| : 6.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.952962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.064303 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.081685 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.056903 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.033240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.030631 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2636269142 7.1736532511 2 0.5097407262 13.8707507472 3 0.5426017389 14.7649443910 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.464221573639918 @@ 4 2 -105.218107761699002 @@ 4 3 -105.185246748937203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7841 % Double Excitation Contribution : 9.2159 % ||T1||/||T2|| : 3.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.940240 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.140955 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.180971 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.116259 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.062295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.190561 Printed all double excitations greater than 0.060715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2659 % Double Excitation Contribution : 7.7341 % ||T1||/||T2|| : 3.4539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.942671 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.056988 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.109390 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.146684 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.105357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192110 Printed all double excitations greater than 0.055621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7322 % Double Excitation Contribution : 9.2678 % ||T1||/||T2|| : 3.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.949121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.067111 | | 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.123323 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.171617 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.121036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.190507 Printed all double excitations greater than 0.060886 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2659316282 7.2363677088 2 0.5109226860 13.9029135091 3 0.5465318636 14.8718885227 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.461916859658317 @@ 4 2 -105.216925801911657 @@ 4 3 -105.181316624292648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5648 % Double Excitation Contribution (+/-): 0.2441 % / 2.1910 % ||T1||/||T2|| : 6.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.974907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.067604 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.086759 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.060250 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.033590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9640 % Double Excitation Contribution (+/-): 0.2137 % / 1.8222 % ||T1||/||T2|| : 6.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.972047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.031321 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.054793 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.070690 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.048766 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.028837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7355 % Double Excitation Contribution (+/-): 0.2368 % / 2.0277 % ||T1||/||T2|| : 6.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.985485 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.034086 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.061035 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.082253 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.058696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030097 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -105.7278484878669218 Iter. 1: Coupled cluster CCSD energy : -105.7156964367705001 Iter. 2: Coupled cluster CCSD energy : -105.7201565343175957 Iter. 3: Coupled cluster CCSD energy : -105.7228090940886318 Iter. 4: Coupled cluster CCSD energy : -105.7227433651833763 Iter. 5: Coupled cluster CCSD energy : -105.7229417740443722 Iter. 6: Coupled cluster CCSD energy : -105.7230214194983375 Iter. 7: Coupled cluster CCSD energy : -105.7230377086485618 Iter. 8: Coupled cluster CCSD energy : -105.7230392192211923 Iter. 9: Coupled cluster CCSD energy : -105.7230439205738861 Iter. 10: Coupled cluster CCSD energy : -105.7230431975561089 Iter. 11: Coupled cluster CCSD energy : -105.7230434684059048 Iter. 12: Coupled cluster CCSD energy : -105.7230441186457739 Iter. 13: Coupled cluster CCSD energy : -105.7230443531809385 Iter. 14: Coupled cluster CCSD energy : -105.7230441965923404 Iter. 15: Coupled cluster CCSD energy : -105.7230442214229100 Iter. 16: Coupled cluster CCSD energy : -105.7230442602719904 Iter. 17: Coupled cluster CCSD energy : -105.7230442594624833 CCSD energy converged to within 0.10D-07 is -105.723044259462 Final 2-norm of the CC vector function: 9.62706225D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4220177660 Total RSTAR energy: -105.7278484879 Total CCSD energy: -105.7230442595 +--------------------------------------------+ ! 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: 37954 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 0.1591319867 4.3302016312 2 0.1714275585 4.6647811575 3 0.2139229511 5.8211396127 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.563912272726967 @@ 1 2 -105.551616700998679 @@ 1 3 -105.509121308399969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8733 % Double Excitation Contribution : 13.1267 % ||T1||/||T2|| : 2.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.632478 | | 1 1 | 2 2 | 58 | | 0.296306 | | 1 1 | 3 2 | 59 | | 0.553053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.087433 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.209822 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.126215 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.090293 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.113734 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.111985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.186412 Printed all double excitations greater than 0.072461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5374 % Double Excitation Contribution : 11.4626 % ||T1||/||T2|| : 2.7792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.377232 | | 1 1 | 2 2 | 58 | | 0.711896 | | 1 1 | 4 2 | 60 | | -0.470462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.089906 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.070669 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.067926 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.159239 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.133444 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.079242 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.103460 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.089027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.188189 Printed all double excitations greater than 0.067713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5686 % Double Excitation Contribution : 9.4314 % ||T1||/||T2|| : 3.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.536044 | | 1 1 | 2 2 | 58 | | -0.270370 | | 1 1 | 3 2 | 59 | | 0.554231 | | 1 1 | 6 2 | 62 | | 0.365516 | | 1 1 | 7 2 | 63 | | 0.281506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.080464 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.062617 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.076805 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.065757 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.110046 | | 1 1 1 1 | 6 3 2 2 | 62 59 | 1950 | -0.071237 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.137606 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.063617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190335 Printed all double excitations greater than 0.061421 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.0717443759 1.9522637773 2 0.1628244207 4.4306778708 3 0.2049079978 5.5758302549 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.651299883569479 @@ 1 2 -105.560219838748111 @@ 1 3 -105.518136261696995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4762 % Double Excitation Contribution (+/-): 0.0855 % / 0.4383 % ||T1||/||T2|| : 13.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.462308 | | 1 1 | 3 2 | 59 | | 0.691189 | | 1 1 | 7 2 | 63 | | 0.441144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.014818 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.016084 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3258 % Double Excitation Contribution (+/-): 0.1056 % / 2.5687 % ||T1||/||T2|| : 6.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.433827 | | 1 1 | 2 2 | 58 | | 0.669337 | | 1 1 | 4 2 | 60 | | -0.547231 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.051855 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.043423 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.033109 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.035829 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.070001 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.057164 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.033412 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.051465 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.040738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.032706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7099 % Double Excitation Contribution (+/-): 0.0840 % / 3.2061 % ||T1||/||T2|| : 5.4216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686686 | | 1 1 | 2 2 | 58 | | 0.452828 | | 1 1 | 3 2 | 59 | | -0.340460 | | 1 1 | 6 2 | 62 | | -0.246815 | | 1 1 | 7 2 | 63 | | -0.299538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.101142 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.084551 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.040939 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.059512 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.050110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036277 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.1674932235 4.5577224568 2 0.2429811644 6.6118538198 3 0.2710811164 7.3764924091 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.555551035977601 @@ 2 2 -105.480063095080979 @@ 2 3 -105.451963143111527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0142 % Double Excitation Contribution : 11.9858 % ||T1||/||T2|| : 2.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764552 | | 2 1 | 2 2 | 33 | | 0.520802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097267 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.109721 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.172646 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.141633 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.080471 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.075866 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.120576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.187632 Printed all double excitations greater than 0.069241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8828 % Double Excitation Contribution : 12.1172 % ||T1||/||T2|| : 2.6931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.533571 | | 2 1 | 2 2 | 33 | | 0.690709 | | 2 1 | 3 2 | 34 | | 0.222162 | | 2 1 | 4 2 | 35 | | -0.250948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.133062 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.072247 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.076202 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.115392 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.095696 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.096991 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.161194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187492 Printed all double excitations greater than 0.069620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7414 % Double Excitation Contribution : 11.2586 % ||T1||/||T2|| : 2.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.216054 | | 2 1 | 3 2 | 34 | | 0.898170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.125309 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.195593 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.162067 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.094636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.188405 Printed all double excitations greater than 0.067108 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.1630633457 4.4371793498 2 0.2391173717 6.5067146717 3 0.2690405678 7.3209662595 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.559980913783718 @@ 2 2 -105.483926887794752 @@ 2 3 -105.454003691623328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0480 % Double Excitation Contribution (+/-): 0.0908 % / 2.8612 % ||T1||/||T2|| : 5.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.769697 | | 2 1 | 2 2 | 33 | | 0.578375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049036 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.052420 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.083094 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.069181 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.039934 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.036165 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.058259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9108 % Double Excitation Contribution (+/-): 0.0879 % / 3.0013 % ||T1||/||T2|| : 5.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.593511 | | 2 1 | 2 2 | 33 | | 0.683161 | | 2 1 | 3 2 | 34 | | 0.238123 | | 2 1 | 4 2 | 35 | | -0.290716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059272 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.042858 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.068064 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.056272 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.046429 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.071600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution (+/-): 0.0969 % / 2.9014 % ||T1||/||T2|| : 5.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.233915 | | 2 1 | 3 2 | 34 | | 0.932823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.063066 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.099133 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082149 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.047837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034631 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.1674932235 4.5577224568 2 0.2429811644 6.6118538198 3 0.2710811164 7.3764924091 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.555551035977587 @@ 3 2 -105.480063095080965 @@ 3 3 -105.451963143111499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0142 % Double Excitation Contribution : 11.9858 % ||T1||/||T2|| : 2.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764552 | | 3 1 | 2 2 | 33 | | 0.520802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097267 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.109721 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.172646 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.141633 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.080471 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.075866 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.120576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.187632 Printed all double excitations greater than 0.069241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8828 % Double Excitation Contribution : 12.1172 % ||T1||/||T2|| : 2.6931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.533571 | | 3 1 | 2 2 | 33 | | 0.690709 | | 3 1 | 3 2 | 34 | | 0.222162 | | 3 1 | 4 2 | 35 | | -0.250948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.133062 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.072247 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.076202 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.115392 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.095696 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.096991 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.161194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.187492 Printed all double excitations greater than 0.069620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7414 % Double Excitation Contribution : 11.2586 % ||T1||/||T2|| : 2.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.216054 | | 3 1 | 3 2 | 34 | | 0.898170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.125309 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.195593 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.162067 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.094636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.188405 Printed all double excitations greater than 0.067108 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.1630633457 4.4371793498 2 0.2391173717 6.5067146717 3 0.2690405678 7.3209662595 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.559980913783718 @@ 3 2 -105.483926887794723 @@ 3 3 -105.454003691623313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0480 % Double Excitation Contribution (+/-): 0.0908 % / 2.8612 % ||T1||/||T2|| : 5.7337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.769697 | | 3 1 | 2 2 | 33 | | 0.578375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049036 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.052420 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.083094 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.069181 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.039934 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.036165 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.058259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197026 Printed all double excitations greater than 0.034363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9108 % Double Excitation Contribution (+/-): 0.0879 % / 3.0013 % ||T1||/||T2|| : 5.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.593511 | | 3 1 | 2 2 | 33 | | 0.683161 | | 3 1 | 3 2 | 34 | | 0.238123 | | 3 1 | 4 2 | 35 | | -0.290716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059272 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.042858 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.068064 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.056272 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.046429 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.071600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution (+/-): 0.0969 % / 2.9014 % ||T1||/||T2|| : 5.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.233915 | | 3 1 | 3 2 | 34 | | 0.932823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.063066 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.099133 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082149 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.047837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034631 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.2684608637 7.3051917080 2 0.5107147932 13.8972564593 3 0.5446687205 14.8211898195 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.454583395742588 @@ 4 2 -105.212329466269580 @@ 4 3 -105.178375539004506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5115 % Double Excitation Contribution : 11.4885 % ||T1||/||T2|| : 2.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.926725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.129879 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.205624 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.168876 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.095809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188161 Printed all double excitations greater than 0.067789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4668 % Double Excitation Contribution : 10.5332 % ||T1||/||T2|| : 2.9144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.925036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.118773 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.187187 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.154156 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.085844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7999 % Double Excitation Contribution : 12.2001 % ||T1||/||T2|| : 2.6827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.932847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.100298 | | 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.130270 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.210947 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.176195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.187403 Printed all double excitations greater than 0.069857 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.2682115458 7.2984074223 2 0.5107692383 13.8987379860 3 0.5441535645 14.8071717118 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.454832713661602 @@ 4 2 -105.212275021162711 @@ 4 3 -105.178890694999623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8705 % Double Excitation Contribution (+/-): 0.0935 % / 3.0361 % ||T1||/||T2|| : 5.5636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.066492 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.105401 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.087522 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.050025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2103 % Double Excitation Contribution (+/-): 0.0960 % / 2.6937 % ||T1||/||T2|| : 5.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.964514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.060824 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.094929 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.077196 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.043922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6821 % Double Excitation Contribution (+/-): 0.0918 % / 3.2261 % ||T1||/||T2|| : 5.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.978692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.051932 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.067549 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.108958 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.090977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036430 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -105.7230442594624833 Iter. 1: Coupled cluster CC3 energy : -105.7339130976986468 Iter. 2: Coupled cluster CC3 energy : -105.7334246466246697 Iter. 3: Coupled cluster CC3 energy : -105.7338707826133231 Iter. 4: Coupled cluster CC3 energy : -105.7342146667201064 Iter. 5: Coupled cluster CC3 energy : -105.7342399430907136 Iter. 6: Coupled cluster CC3 energy : -105.7341986759456915 Iter. 7: Coupled cluster CC3 energy : -105.7342081232185080 Iter. 8: Coupled cluster CC3 energy : -105.7342096232182769 Iter. 9: Coupled cluster CC3 energy : -105.7342075628466063 Iter. 10: Coupled cluster CC3 energy : -105.7342079087331967 Iter. 11: Coupled cluster CC3 energy : -105.7342078485001196 Iter. 12: Coupled cluster CC3 energy : -105.7342077145885355 Iter. 13: Coupled cluster CC3 energy : -105.7342076974004641 Iter. 14: Coupled cluster CC3 energy : -105.7342076974859850 CC3 energy converged to within 0.10D-07 is -105.734207697486 Final 2-norm of the CC vector function: 1.56465395D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.4220177660 Total RSTAR energy: -105.7230442595 Total CC3 energy: -105.7342076975 +--------------------------------------------+ ! 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: 37954 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= 0.213923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483518675 4.0368596649 2 0.1657180388 4.5094172246 3 0.2083713733 5.6700734971 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.585855829984354 @@ 1 2 -105.568489658675375 @@ 1 3 -105.525836324190308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9422 % Double Excitation Contribution : 18.0578 % ||T1||/||T2|| : 2.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.601087 | | 1 1 | 2 2 | 58 | | 0.268009 | | 1 1 | 3 2 | 59 | | 0.556349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104744 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.252215 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.148417 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102668 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138975 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.137182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.181044 Printed all double excitations greater than 0.084989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5092 % Double Excitation Contribution : 16.4908 % ||T1||/||T2|| : 2.2503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.362898 | | 1 1 | 2 2 | 58 | | 0.688154 | | 1 1 | 4 2 | 60 | | -0.463572 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.113642 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.086498 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.088163 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.197546 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.159694 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.087094 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.130295 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.107679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.182767 Printed all double excitations greater than 0.081218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5333 % Double Excitation Contribution : 13.4667 % ||T1||/||T2|| : 2.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.541204 | | 1 1 | 2 2 | 58 | | -0.273862 | | 1 1 | 3 2 | 59 | | 0.525209 | | 1 1 | 6 2 | 62 | | 0.347047 | | 1 1 | 7 2 | 63 | | 0.278671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.106403 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.081572 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.082108 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.096161 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.074541 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.129810 | | 1 1 1 1 | 6 3 2 2 | 62 59 | 1950 | -0.087755 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.162605 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.074310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.186047 Printed all double excitations greater than 0.073394 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= 0.208371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148367 4.037284 2 0.165729 4.509706 3 0.208381 5.670333 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.525826791420300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9435 % Double Excitation Contribution : 18.0565 % ||T1||/||T2|| : 2.1303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.601090 | | 1 1 | 2 2 | 58 | | 0.268058 | | 1 1 | 3 2 | 59 | | 0.556334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104719 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.252195 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.148404 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102670 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138984 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.137190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.181045 Printed all double excitations greater than 0.084986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5195 % Double Excitation Contribution : 16.4805 % ||T1||/||T2|| : 2.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.362935 | | 1 1 | 2 2 | 58 | | 0.688198 | | 1 1 | 4 2 | 60 | | -0.463588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.113583 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.086474 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.088119 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.197466 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.159655 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.087085 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.130256 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.107656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.182778 Printed all double excitations greater than 0.081192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5412 % Double Excitation Contribution : 13.4588 % ||T1||/||T2|| : 2.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.541213 | | 1 1 | 2 2 | 58 | | -0.273878 | | 1 1 | 3 2 | 59 | | 0.525256 | | 1 1 | 6 2 | 62 | | 0.347064 | | 1 1 | 7 2 | 63 | | 0.278666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | 0.106331 | | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | 0.081526 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.082051 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.096122 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.074528 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.129785 | | 1 1 1 1 | 6 3 2 2 | 62 59 | 1950 | -0.087732 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.162584 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.074298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.186055 Printed all double excitations greater than 0.073373 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= 0.165729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148509 4.041142 2 0.165795 4.511512 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.568412666183974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0239 % Double Excitation Contribution : 17.9761 % ||T1||/||T2|| : 2.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.601393 | | 1 1 | 2 2 | 58 | | 0.268674 | | 1 1 | 3 2 | 59 | | 0.556427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104355 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.251440 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.148060 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102523 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138640 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.136960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.181134 Printed all double excitations greater than 0.084797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6147 % Double Excitation Contribution : 16.3853 % ||T1||/||T2|| : 2.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.363289 | | 1 1 | 2 2 | 58 | | 0.688584 | | 1 1 | 4 2 | 60 | | -0.463755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.113104 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.086241 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.087741 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.196746 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.159211 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.087000 | | 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.129796 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.107383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.182882 Printed all double excitations greater than 0.080958 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148564 4.042634 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.585643636765624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0517 % Double Excitation Contribution : 17.9483 % ||T1||/||T2|| : 2.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.601571 | | 1 1 | 2 2 | 58 | | 0.268774 | | 1 1 | 3 2 | 59 | | 0.556445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.104249 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.251196 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.147967 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | -0.102441 | | 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.138515 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.136866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.181165 Printed all double excitations greater than 0.084731 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.204908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0739586409 2.0125169940 2 0.1593902714 4.3372299144 3 0.2002971899 5.4503637915 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.660249056554150 @@ 1 2 -105.574817426086227 @@ 1 3 -105.533910507552292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3694 % Double Excitation Contribution (+/-): 0.1015 % / 0.5291 % ||T1||/||T2|| : 12.5528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.461908 | | 1 1 | 3 2 | 59 | | 0.690199 | | 1 1 | 7 2 | 63 | | 0.440890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016207 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018250 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9256 % Double Excitation Contribution (+/-): 0.1379 % / 3.9365 % ||T1||/||T2|| : 4.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.431616 | | 1 1 | 2 2 | 58 | | 0.668992 | | 1 1 | 4 2 | 60 | | -0.538227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.067988 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.055173 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.042844 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.043712 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.090498 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.071567 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.065906 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.050339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0601 % Double Excitation Contribution (+/-): 0.1142 % / 4.8257 % ||T1||/||T2|| : 4.3867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.684258 | | 1 1 | 2 2 | 58 | | 0.439156 | | 1 1 | 3 2 | 59 | | -0.341243 | | 1 1 | 6 2 | 62 | | -0.245549 | | 1 1 | 7 2 | 63 | | -0.298451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.129396 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.105740 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.046968 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.073768 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.060603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044452 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= 0.200297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073956 2.012452 2 0.159378 4.336891 3 0.200282 5.449962 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.533925263236725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3693 % Double Excitation Contribution (+/-): 0.1015 % / 0.5292 % ||T1||/||T2|| : 12.5525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.461914 | | 1 1 | 3 2 | 59 | | 0.690192 | | 1 1 | 7 2 | 63 | | 0.440883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016207 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018250 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9256 % Double Excitation Contribution (+/-): 0.1379 % / 3.9365 % ||T1||/||T2|| : 4.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.431626 | | 1 1 | 2 2 | 58 | | 0.668988 | | 1 1 | 4 2 | 60 | | -0.538224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.067988 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.055173 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.042843 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.043712 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.090498 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.071566 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.065905 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.050339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0602 % Double Excitation Contribution (+/-): 0.1142 % / 4.8256 % ||T1||/||T2|| : 4.3868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.684241 | | 1 1 | 2 2 | 58 | | 0.439153 | | 1 1 | 3 2 | 59 | | -0.341264 | | 1 1 | 6 2 | 62 | | -0.245551 | | 1 1 | 7 2 | 63 | | -0.298465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.129396 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.105739 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.046968 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.073768 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.060603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044451 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= 0.159378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073964 2.012652 2 0.159422 4.338102 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.574785361350592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3710 % Double Excitation Contribution (+/-): 0.1012 % / 0.5278 % ||T1||/||T2|| : 12.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.461966 | | 1 1 | 3 2 | 59 | | 0.690205 | | 1 1 | 7 2 | 63 | | 0.440800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016192 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018220 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9527 % Double Excitation Contribution (+/-): 0.1369 % / 3.9104 % ||T1||/||T2|| : 4.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.431694 | | 1 1 | 2 2 | 58 | | 0.669088 | | 1 1 | 4 2 | 60 | | -0.538305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.067681 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.054955 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.042651 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.043582 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.090136 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.071353 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.065643 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.050198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195911 Printed all double excitations greater than 0.040236 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.073964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073976 2.012982 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.660231949944361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3744 % Double Excitation Contribution (+/-): 0.1005 % / 0.5251 % ||T1||/||T2|| : 12.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.462006 | | 1 1 | 3 2 | 59 | | 0.690244 | | 1 1 | 7 2 | 63 | | 0.440703 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.016152 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.018157 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.020738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.271081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620703393 4.4101582721 2 0.2378118098 6.4711885274 3 0.2659751478 7.2375519368 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.572137358174132 @@ 2 2 -105.496395887638982 @@ 2 3 -105.468232549695429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8369 % Double Excitation Contribution : 17.1631 % ||T1||/||T2|| : 2.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.737795 | | 2 1 | 2 2 | 33 | | 0.509821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116427 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.137642 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.213090 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169749 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088482 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.095159 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.148335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182030 Printed all double excitations greater than 0.082857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6953 % Double Excitation Contribution : 17.3047 % ||T1||/||T2|| : 2.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.522014 | | 2 1 | 2 2 | 33 | | 0.664174 | | 2 1 | 3 2 | 34 | | 0.220563 | | 2 1 | 4 2 | 35 | | -0.245105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156386 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.097695 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.146759 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.117955 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.120505 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.195406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.181874 Printed all double excitations greater than 0.083198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9188 % Double Excitation Contribution : 16.0812 % ||T1||/||T2|| : 2.2844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.222398 | | 2 1 | 3 2 | 34 | | 0.869785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156905 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240412 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192861 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.183214 Printed all double excitations greater than 0.080203 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= 0.265975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162079 4.410395 2 0.237820 6.471399 3 0.265984 7.237802 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.468223364945160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8468 % Double Excitation Contribution : 17.1532 % ||T1||/||T2|| : 2.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.737847 | | 2 1 | 2 2 | 33 | | 0.509843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116404 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.137576 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.213014 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169714 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088475 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.095119 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.148290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182040 Printed all double excitations greater than 0.082833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7053 % Double Excitation Contribution : 17.2947 % ||T1||/||T2|| : 2.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.522045 | | 2 1 | 2 2 | 33 | | 0.664219 | | 2 1 | 3 2 | 34 | | 0.220575 | | 2 1 | 4 2 | 35 | | -0.245105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156350 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.097646 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.146693 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.117924 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.120461 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.195340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.181885 Printed all double excitations greater than 0.083174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9276 % Double Excitation Contribution : 16.0724 % ||T1||/||T2|| : 2.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.222405 | | 2 1 | 3 2 | 34 | | 0.869832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156840 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240334 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192823 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.183224 Printed all double excitations greater than 0.080181 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= 0.237820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162121 4.411535 2 0.237856 6.472396 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.496351516818137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9093 % Double Excitation Contribution : 17.0907 % ||T1||/||T2|| : 2.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.738175 | | 2 1 | 2 2 | 33 | | 0.509975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116229 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.137222 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.212533 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169422 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088437 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.094886 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.147993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182109 Printed all double excitations greater than 0.082682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7672 % Double Excitation Contribution : 17.2328 % ||T1||/||T2|| : 2.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.522212 | | 2 1 | 2 2 | 33 | | 0.664501 | | 2 1 | 3 2 | 34 | | 0.220653 | | 2 1 | 4 2 | 35 | | -0.245172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156128 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.097360 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.146289 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.117674 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.120184 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.194966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.181953 Printed all double excitations greater than 0.083025 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162232 4.414570 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162232 4.414565 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 -105.571975403553978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0753 % Double Excitation Contribution : 16.9247 % ||T1||/||T2|| : 2.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.739049 | | 2 1 | 2 2 | 33 | | 0.510320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.115738 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.136297 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.211277 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.168624 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.088285 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.094308 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.147205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.182291 Printed all double excitations greater than 0.082279 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.269041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1590971509 4.3292536986 2 0.2349347354 6.3928993493 3 0.2646634047 7.2018575922 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.575110546631919 @@ 2 2 -105.499272962084191 @@ 2 3 -105.469544292764823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution (+/-): 0.1194 % / 4.4115 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.766947 | | 2 1 | 2 2 | 33 | | 0.570208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060392 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.069075 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.107223 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.086151 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045549 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047660 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3262 % Double Excitation Contribution (+/-): 0.1181 % / 4.5556 % ||T1||/||T2|| : 4.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.582162 | | 2 1 | 2 2 | 33 | | 0.684654 | | 2 1 | 3 2 | 34 | | 0.232336 | | 2 1 | 4 2 | 35 | | -0.288171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073761 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.055248 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.085872 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.068930 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.060268 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.092033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4841 % Double Excitation Contribution (+/-): 0.1281 % / 4.3878 % ||T1||/||T2|| : 4.5982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.233047 | | 2 1 | 3 2 | 34 | | 0.925895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100994 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 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= 0.264663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159084 4.328890 2 0.234921 6.392526 3 0.264651 7.201523 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 -105.469556583010913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution (+/-): 0.1194 % / 4.4115 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.766965 | | 2 1 | 2 2 | 33 | | 0.570186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060390 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.069077 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.107226 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.086153 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045550 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047658 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3263 % Double Excitation Contribution (+/-): 0.1181 % / 4.5556 % ||T1||/||T2|| : 4.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.582134 | | 2 1 | 2 2 | 33 | | 0.684671 | | 2 1 | 3 2 | 34 | | 0.232348 | | 2 1 | 4 2 | 35 | | -0.288178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073763 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.055246 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.085868 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.068927 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.060269 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.092035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4841 % Double Excitation Contribution (+/-): 0.1281 % / 4.3878 % ||T1||/||T2|| : 4.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | -0.233062 | | 2 1 | 3 2 | 34 | | 0.925892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100993 | | 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 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= 0.234921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159125 4.330025 2 0.234962 6.393640 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.499245742242522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4929 % Double Excitation Contribution (+/-): 0.1187 % / 4.3884 % ||T1||/||T2|| : 4.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.767018 | | 2 1 | 2 2 | 33 | | 0.570294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060269 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.068810 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.106880 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.085944 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045503 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047488 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3499 % Double Excitation Contribution (+/-): 0.1173 % / 4.5328 % ||T1||/||T2|| : 4.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.582327 | | 2 1 | 2 2 | 33 | | 0.684681 | | 2 1 | 3 2 | 34 | | 0.232397 | | 2 1 | 4 2 | 35 | | -0.288136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073597 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.055045 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.085602 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.068763 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.060081 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.091770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043128 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159206 4.332225 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.575001361209360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5485 % Double Excitation Contribution (+/-): 0.1174 % / 4.3341 % ||T1||/||T2|| : 4.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.767257 | | 2 1 | 2 2 | 33 | | 0.570427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059935 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.068239 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.106097 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.085430 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.045370 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.047110 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.074036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.271081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1620703393 4.4101582721 2 0.2378118098 6.4711885274 3 0.2659751478 7.2375519368 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.572137358174132 @@ 3 2 -105.496395887639068 @@ 3 3 -105.468232549695387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8369 % Double Excitation Contribution : 17.1631 % ||T1||/||T2|| : 2.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.737795 | | 3 1 | 2 2 | 33 | | 0.509821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116427 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.137642 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.213090 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169749 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088482 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.095159 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.148335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182030 Printed all double excitations greater than 0.082857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6953 % Double Excitation Contribution : 17.3047 % ||T1||/||T2|| : 2.1860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.522014 | | 3 1 | 2 2 | 33 | | 0.664174 | | 3 1 | 3 2 | 34 | | 0.220563 | | 3 1 | 4 2 | 35 | | -0.245105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156386 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.097695 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.146759 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.117955 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.120505 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.195406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.181874 Printed all double excitations greater than 0.083198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9188 % Double Excitation Contribution : 16.0812 % ||T1||/||T2|| : 2.2844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.222398 | | 3 1 | 3 2 | 34 | | 0.869785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156905 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240412 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192861 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.183214 Printed all double excitations greater than 0.080203 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= 0.265975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162079 4.410395 2 0.237820 6.471399 3 0.265984 7.237802 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.468223364945104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8468 % Double Excitation Contribution : 17.1532 % ||T1||/||T2|| : 2.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.737847 | | 3 1 | 2 2 | 33 | | 0.509843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116404 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.137576 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.213014 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169714 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088475 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.095119 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.148290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182040 Printed all double excitations greater than 0.082833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7053 % Double Excitation Contribution : 17.2947 % ||T1||/||T2|| : 2.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.522045 | | 3 1 | 2 2 | 33 | | 0.664219 | | 3 1 | 3 2 | 34 | | 0.220575 | | 3 1 | 4 2 | 35 | | -0.245105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156350 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.097646 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.146693 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.117924 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.120461 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.195340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.181885 Printed all double excitations greater than 0.083174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9276 % Double Excitation Contribution : 16.0724 % ||T1||/||T2|| : 2.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.222405 | | 3 1 | 3 2 | 34 | | 0.869832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.156840 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | -0.240334 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.192823 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.103803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.183224 Printed all double excitations greater than 0.080181 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= 0.237820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162121 4.411535 2 0.237856 6.472396 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.496351516818223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9093 % Double Excitation Contribution : 17.0907 % ||T1||/||T2|| : 2.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.738175 | | 3 1 | 2 2 | 33 | | 0.509975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.116229 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.137222 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.212533 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169422 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088437 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.094886 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.147993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.182109 Printed all double excitations greater than 0.082682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7672 % Double Excitation Contribution : 17.2328 % ||T1||/||T2|| : 2.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.522212 | | 3 1 | 2 2 | 33 | | 0.664501 | | 3 1 | 3 2 | 34 | | 0.220653 | | 3 1 | 4 2 | 35 | | -0.245172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.156128 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.097360 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.146289 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.117674 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.120184 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.194966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.181953 Printed all double excitations greater than 0.083025 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162232 4.414570 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162232 4.414565 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 -105.571975403553978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0753 % Double Excitation Contribution : 16.9247 % ||T1||/||T2|| : 2.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.739049 | | 3 1 | 2 2 | 33 | | 0.510320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.115738 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.136297 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.211277 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.168624 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.088285 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.094308 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.147205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.182291 Printed all double excitations greater than 0.082279 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.269041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1590971509 4.3292536986 2 0.2349347354 6.3928993493 3 0.2646634047 7.2018575922 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.575110546631919 @@ 3 2 -105.499272962084262 @@ 3 3 -105.469544292764780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution (+/-): 0.1194 % / 4.4115 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.766947 | | 3 1 | 2 2 | 33 | | 0.570208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060392 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.069075 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.107223 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.086151 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045549 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047660 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3262 % Double Excitation Contribution (+/-): 0.1181 % / 4.5556 % ||T1||/||T2|| : 4.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.582162 | | 3 1 | 2 2 | 33 | | 0.684654 | | 3 1 | 3 2 | 34 | | 0.232336 | | 3 1 | 4 2 | 35 | | -0.288171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073761 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.055248 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.085872 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.068930 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.060268 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.092033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4841 % Double Excitation Contribution (+/-): 0.1281 % / 4.3878 % ||T1||/||T2|| : 4.5982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.233047 | | 3 1 | 3 2 | 34 | | 0.925895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100994 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 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= 0.264663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159084 4.328890 2 0.234921 6.392526 3 0.264651 7.201523 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 -105.469556583010856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution (+/-): 0.1194 % / 4.4115 % ||T1||/||T2|| : 4.5903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.766965 | | 3 1 | 2 2 | 33 | | 0.570186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060390 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.069077 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.107226 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.086153 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045550 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047658 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3263 % Double Excitation Contribution (+/-): 0.1181 % / 4.5556 % ||T1||/||T2|| : 4.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.582134 | | 3 1 | 2 2 | 33 | | 0.684671 | | 3 1 | 3 2 | 34 | | 0.232348 | | 3 1 | 4 2 | 35 | | -0.288178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073763 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.055246 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.085868 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.068927 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.060269 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.092035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4841 % Double Excitation Contribution (+/-): 0.1281 % / 4.3878 % ||T1||/||T2|| : 4.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | -0.233062 | | 3 1 | 3 2 | 34 | | 0.925892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.081880 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | 0.126102 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.100993 | | 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | 0.054126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 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= 0.234921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159125 4.330025 2 0.234962 6.393640 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.499245742242593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4929 % Double Excitation Contribution (+/-): 0.1187 % / 4.3884 % ||T1||/||T2|| : 4.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.767018 | | 3 1 | 2 2 | 33 | | 0.570294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.060269 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.068810 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.106880 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.085944 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045503 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047488 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3499 % Double Excitation Contribution (+/-): 0.1173 % / 4.5328 % ||T1||/||T2|| : 4.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.582327 | | 3 1 | 2 2 | 33 | | 0.684681 | | 3 1 | 3 2 | 34 | | 0.232397 | | 3 1 | 4 2 | 35 | | -0.288136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.073597 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.055045 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.085602 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.068763 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.060081 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.091770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195295 Printed all double excitations greater than 0.043128 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159206 4.332225 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.575001361209360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5485 % Double Excitation Contribution (+/-): 0.1174 % / 4.3341 % ||T1||/||T2|| : 4.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.767257 | | 3 1 | 2 2 | 33 | | 0.570427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.059935 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.068239 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.106097 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.085430 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.045370 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.047110 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.074036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.544669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632016978 7.1620825226 2 0.5052773960 13.7492973540 3 0.5390601574 14.6685730565 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.471005999722578 @@ 4 2 -105.228930301527399 @@ 4 3 -105.195147540043223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8925 % Double Excitation Contribution : 17.1075 % ||T1||/||T2|| : 2.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.896498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.167720 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.259385 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.205998 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.106631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.182091 Printed all double excitations greater than 0.082723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4293 % Double Excitation Contribution : 15.5707 % ||T1||/||T2|| : 2.3286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.900352 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.083208 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.147979 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.225921 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.179317 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.093687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.183771 Printed all double excitations greater than 0.078919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5670 % Double Excitation Contribution : 17.4330 % ||T1||/||T2|| : 2.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.903393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.108927 | | 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.162316 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.257064 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.207736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.181733 Printed all double excitations greater than 0.083506 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= 0.539060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263212 7.162358 2 0.505289 13.749624 3 0.539071 14.668869 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.195136661161982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9060 % Double Excitation Contribution : 17.0940 % ||T1||/||T2|| : 2.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.896572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.167617 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.259266 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.205938 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.106621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.182106 Printed all double excitations greater than 0.082690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4392 % Double Excitation Contribution : 15.5608 % ||T1||/||T2|| : 2.3295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.900401 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.083149 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.147921 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.225850 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.179281 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.093683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.183782 Printed all double excitations greater than 0.078894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5766 % Double Excitation Contribution : 17.4234 % ||T1||/||T2|| : 2.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.903447 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | 0.108920 | | 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.162256 | | 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.256987 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.207695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.181743 Printed all double excitations greater than 0.083483 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= 0.505289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263261 7.163704 2 0.505348 13.751229 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.228859312118303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0062 % Double Excitation Contribution : 16.9938 % ||T1||/||T2|| : 2.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.897118 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.166944 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.258372 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.205384 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.106518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.182215 Printed all double excitations greater than 0.082447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5350 % Double Excitation Contribution : 15.4650 % ||T1||/||T2|| : 2.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.900837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.082011 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.147628 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.225554 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | 0.179136 | | 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.093666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.183886 Printed all double excitations greater than 0.078651 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263600 7.172924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263600 7.172911 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.470608053254182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5971 % Double Excitation Contribution : 16.4029 % ||T1||/||T2|| : 2.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.900346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.162953 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.253075 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.202088 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.105877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.182863 Printed all double excitations greater than 0.081001 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.544154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634707123 7.1694027812 2 0.5062076620 13.7746111796 3 0.5391191304 14.6701777936 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.470736985158581 @@ 4 2 -105.228000035527188 @@ 4 3 -105.195088567037118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0379 % Double Excitation Contribution (+/-): 0.1322 % / 4.8298 % ||T1||/||T2|| : 4.3764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.959971 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.089130 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.137913 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.109961 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.057101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution (+/-): 0.1264 % / 4.1480 % ||T1||/||T2|| : 4.7323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.959018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.041652 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.079162 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.120391 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.094590 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.049594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8788 % Double Excitation Contribution (+/-): 0.1255 % / 4.9957 % ||T1||/||T2|| : 4.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.968100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.058014 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.087148 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.137764 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045260 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= 0.539119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263450 7.168850 2 0.506196 13.774282 3 0.539125 14.670341 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.195082563005997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0381 % Double Excitation Contribution (+/-): 0.1322 % / 4.8297 % ||T1||/||T2|| : 4.3765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.959973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.089130 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.137910 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.109960 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.057101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194975 Printed all double excitations greater than 0.044551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7256 % Double Excitation Contribution (+/-): 0.1264 % / 4.1480 % ||T1||/||T2|| : 4.7323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.959018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.041646 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.079163 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.120393 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.094591 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.049594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8818 % Double Excitation Contribution (+/-): 0.1254 % / 4.9928 % ||T1||/||T2|| : 4.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.968115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.058013 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.087104 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.137718 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045247 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= 0.506196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263512 7.170533 2 0.506260 13.776035 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.227947698790018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0749 % Double Excitation Contribution (+/-): 0.1310 % / 4.7941 % ||T1||/||T2|| : 4.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.960155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.088678 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.137308 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.109611 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.057033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195013 Printed all double excitations greater than 0.044385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7522 % Double Excitation Contribution (+/-): 0.1257 % / 4.1221 % ||T1||/||T2|| : 4.7478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.959108 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.041301 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.078884 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.120022 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.094356 | | 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | 0.049542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195706 Printed all double excitations greater than 0.041221 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263823 7.178979 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263824 7.179004 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.470384130965812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2840 % Double Excitation Contribution (+/-): 0.1249 % / 4.5911 % ||T1||/||T2|| : 4.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.961211 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.086184 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.133918 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.107473 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.056519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043433 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.4220177660 Total MP2 energy: -105.7244751465 Total CC2 energy: -105.7278484879 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1596233 | 4.34357 | 35033.254 | 92.11 | | ^1A1 | 2 | 0.1642631 | 4.46983 | 36051.592 | 90.32 | | ^1A1 | 3 | 0.2069763 | 5.63211 | 45426.044 | 92.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0749139 | 2.03851 | 16441.709 | 99.46 | | ^3A1 | 2 | 0.1599392 | 4.35217 | 35102.600 | 97.82 | | ^3A1 | 3 | 0.1976580 | 5.37855 | 43380.917 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1622451 | 4.41491 | 35608.672 | 90.14 | | ^1B1 | 2 | 0.2360884 | 6.42429 | 51815.413 | 89.75 | | ^1B1 | 3 | 0.2657954 | 7.23266 | 58335.340 | 90.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1611431 | 4.38493 | 35366.813 | 97.67 | | ^3B1 | 2 | 0.2327611 | 6.33375 | 51085.152 | 97.32 | | ^3B1 | 3 | 0.2666669 | 7.25638 | 58526.628 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1622451 | 4.41491 | 35608.672 | 90.14 | | ^1B2 | 2 | 0.2360884 | 6.42429 | 51815.413 | 89.75 | | ^1B2 | 3 | 0.2657954 | 7.23266 | 58335.340 | 90.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1611431 | 4.38493 | 35366.813 | 97.67 | | ^3B2 | 2 | 0.2327611 | 6.33375 | 51085.152 | 97.32 | | ^3B2 | 3 | 0.2666669 | 7.25638 | 58526.628 | 97.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2636269 | 7.17365 | 57859.419 | 90.78 | | ^1A2 | 2 | 0.5097407 | 13.87075 | 111875.157 | 92.27 | | ^1A2 | 3 | 0.5426017 | 14.76494 | 119087.316 | 90.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2659316 | 7.23637 | 58365.246 | 97.56 | | ^3A2 | 2 | 0.5109227 | 13.90291 | 112134.567 | 97.96 | | ^3A2 | 3 | 0.5465319 | 14.87189 | 119949.878 | 97.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5682252355 2 ^1A1 -105.5635853475 3 ^1A1 -105.5208721995 1 ^3A1 -105.6529345482 2 ^3A1 -105.5679092717 3 ^3A1 -105.5301904824 1 ^1B1 -105.5656034366 2 ^1B1 -105.4917600927 3 ^1B1 -105.4620531205 1 ^3B1 -105.5667054281 2 ^3B1 -105.4950874077 3 ^3B1 -105.4611815460 1 ^1B2 -105.5656034366 2 ^1B2 -105.4917600927 3 ^1B2 -105.4620531205 1 ^3B2 -105.5667054281 2 ^3B2 -105.4950874077 3 ^3B2 -105.4611815460 1 ^1A2 -105.4642215736 2 ^1A2 -105.2181077617 3 ^1A2 -105.1852467489 1 ^3A2 -105.4619168597 2 ^3A2 -105.2169258019 3 ^3A2 -105.1813166243 Total SCF energy: -105.4220177660 Total RSTAR energy: -105.7278484879 Total CCSD energy: -105.7230442595 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1591320 | 4.33020 | 34925.434 | 86.87 | | ^1A1 | 2 | 0.1714276 | 4.66478 | 37624.000 | 88.54 | | ^1A1 | 3 | 0.2139230 | 5.82114 | 46950.660 | 90.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0717444 | 1.95226 | 15746.070 | 99.48 | | ^3A1 | 2 | 0.1628244 | 4.43068 | 35735.829 | 97.33 | | ^3A1 | 3 | 0.2049080 | 5.57583 | 44972.107 | 96.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1674932 | 4.55772 | 36760.513 | 88.01 | | ^1B1 | 2 | 0.2429812 | 6.61185 | 53328.201 | 87.88 | | ^1B1 | 3 | 0.2710811 | 7.37649 | 59495.428 | 88.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1630633 | 4.43718 | 35788.267 | 97.05 | | ^3B1 | 2 | 0.2391174 | 6.50671 | 52480.197 | 96.91 | | ^3B1 | 3 | 0.2690406 | 7.32097 | 59047.579 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1674932 | 4.55772 | 36760.513 | 88.01 | | ^1B2 | 2 | 0.2429812 | 6.61185 | 53328.201 | 87.88 | | ^1B2 | 3 | 0.2710811 | 7.37649 | 59495.428 | 88.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1630633 | 4.43718 | 35788.267 | 97.05 | | ^3B2 | 2 | 0.2391174 | 6.50671 | 52480.197 | 96.91 | | ^3B2 | 3 | 0.2690406 | 7.32097 | 59047.579 | 97.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2684609 | 7.30519 | 58920.349 | 88.51 | | ^1A2 | 2 | 0.5107148 | 13.89726 | 112088.940 | 89.47 | | ^1A2 | 3 | 0.5446687 | 14.82119 | 119540.966 | 87.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2682115 | 7.29841 | 58865.630 | 96.87 | | ^3A2 | 2 | 0.5107692 | 13.89874 | 112100.889 | 97.21 | | ^3A2 | 3 | 0.5441536 | 14.80717 | 119427.902 | 96.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5639122727 2 ^1A1 -105.5516167010 3 ^1A1 -105.5091213084 1 ^3A1 -105.6512998836 2 ^3A1 -105.5602198387 3 ^3A1 -105.5181362617 1 ^1B1 -105.5555510360 2 ^1B1 -105.4800630951 3 ^1B1 -105.4519631431 1 ^3B1 -105.5599809138 2 ^3B1 -105.4839268878 3 ^3B1 -105.4540036916 1 ^1B2 -105.5555510360 2 ^1B2 -105.4800630951 3 ^1B2 -105.4519631431 1 ^3B2 -105.5599809138 2 ^3B2 -105.4839268878 3 ^3B2 -105.4540036916 1 ^1A2 -105.4545833957 2 ^1A2 -105.2123294663 3 ^1A2 -105.1783755390 1 ^3A2 -105.4548327137 2 ^3A2 -105.2122750212 3 ^3A2 -105.1788906950 Total SCF energy: -105.4220177660 Total RSTAR energy: -105.7230442595 Total CC3 energy: -105.7342076975 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1485641 | 4.04263 | 32606.042 | 82.05 | | ^1A1 | 2 | 0.1657950 | 4.51151 | 36387.803 | 83.61 | | ^1A1 | 3 | 0.2083809 | 5.67033 | 45734.322 | 86.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0739757 | 2.01298 | 16235.800 | 99.37 | | ^3A1 | 2 | 0.1594223 | 4.33810 | 34989.158 | 95.95 | | ^3A1 | 3 | 0.2002824 | 5.44996 | 43956.913 | 95.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1622323 | 4.41457 | 35605.873 | 83.08 | | ^1B1 | 2 | 0.2378562 | 6.47240 | 52203.397 | 82.77 | | ^1B1 | 3 | 0.2659843 | 7.23780 | 58376.813 | 83.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1592063 | 4.33222 | 34941.752 | 95.55 | | ^3B1 | 2 | 0.2349620 | 6.39364 | 51568.188 | 95.35 | | ^3B1 | 3 | 0.2646511 | 7.20152 | 58084.205 | 95.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1622323 | 4.41457 | 35605.873 | 83.08 | | ^1B2 | 2 | 0.2378562 | 6.47240 | 52203.397 | 82.77 | | ^1B2 | 3 | 0.2659843 | 7.23780 | 58376.813 | 83.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1592063 | 4.33222 | 34941.752 | 95.55 | | ^3B2 | 2 | 0.2349620 | 6.39364 | 51568.188 | 95.35 | | ^3B2 | 3 | 0.2646511 | 7.20152 | 58084.205 | 95.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2635996 | 7.17291 | 57853.434 | 83.60 | | ^1A2 | 2 | 0.5053484 | 13.75123 | 110911.150 | 84.53 | | ^1A2 | 3 | 0.5390710 | 14.66887 | 118312.416 | 82.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2638236 | 7.17900 | 57902.579 | 95.28 | | ^3A2 | 2 | 0.5062600 | 13.77604 | 111111.226 | 95.75 | | ^3A2 | 3 | 0.5391251 | 14.67034 | 118324.289 | 94.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5856436368 2 ^1A1 -105.5684126662 3 ^1A1 -105.5258267914 1 ^3A1 -105.6602319499 2 ^3A1 -105.5747853614 3 ^3A1 -105.5339252632 1 ^1B1 -105.5719754036 2 ^1B1 -105.4963515168 3 ^1B1 -105.4682233649 1 ^3B1 -105.5750013612 2 ^3B1 -105.4992457422 3 ^3B1 -105.4695565830 1 ^1B2 -105.5719754036 2 ^1B2 -105.4963515168 3 ^1B2 -105.4682233649 1 ^3B2 -105.5750013612 2 ^3B2 -105.4992457422 3 ^3B2 -105.4695565830 1 ^1A2 -105.4706080533 2 ^1A2 -105.2288593121 3 ^1A2 -105.1951366612 1 ^3A2 -105.4703841310 2 ^3A2 -105.2279476988 3 ^3A2 -105.1950825630 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 21670.222 5451.117 Date and time (Linux) : Wed Jan 22 22:33:29 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 1 minute 18 seconds Total wall time used in DALTON: 1 hour 30 minutes 54 seconds Date and time (Linux) : Wed Jan 22 22:33:29 2020 Host name : nazare087.cluster