************************************************************************ *************** 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 Oct 9 08:58:37 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.70000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.664883 0.000000 1.000000 0.000000 IC 22.664883 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22297.89 MHz ( 0.743777 cm-1) @ Nuclear repulsion energy : 14.411764705882 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.668244 -1.118957 -0.549745 Huckel EHT eigenvalues for symmetry : 2 -0.561167 Huckel EHT eigenvalues for symmetry : 3 -0.561167 Huckel EHT eigenvalues for symmetry : 5 -15.668496 -0.889778 -0.382379 Huckel EHT eigenvalues for symmetry : 6 -0.456233 Huckel EHT eigenvalues for symmetry : 7 -0.456233 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:58:37 2019 Host name : nazare024.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.390419845 1.32D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008469 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.475025045 2.22D-01 -8.46D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012402 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.478088238 5.51D-02 -3.06D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011404 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.478447778 1.15D-02 -3.60D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011076 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.478464923 1.41D-03 -1.71D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011002 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.478465172 1.95D-04 -2.49D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011003 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.478465177 3.28D-05 -4.57D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011001 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.478465177 5.87D-06 -8.87D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011002 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.478465177 6.08D-07 -3.67D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.478465177015 6.08D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.81831461 -1.14069533 -0.52395480 0.38411066 0.62390135 1.13770657 1.43176063 1.77874455 2.62313683 3.88744474 4.05920227 4.70857123 5.11028014 5.80105001 8.01807886 11.51302619 2 B3u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950 4.15402821 4.76696410 5.46716815 3 B2u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950 4.15402821 4.76696410 5.46716815 4 B1g 1.13770657 4.05920227 4.70857123 5 B1u -15.81790434 -0.94885838 0.10077728 0.47975722 0.76254759 1.31032951 1.87245702 1.95980586 3.40006012 4.28099722 4.80857931 4.81246015 5.52376095 7.09290588 8.69574712 11.76535119 6 B2g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639 4.49896850 5.18768438 5.66438176 7 B3g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639 4.49896850 5.18768438 5.66438176 8 Au 1.31032951 4.28099722 4.80857931 E(LUMO) : -0.06283538 au (symmetry 7) - E(HOMO) : -0.43499262 au (symmetry 3) ------------------------------------------ gap : 0.37215724 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.138 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.478465177015 @ Nuclear repulsion: 14.411764705882 @ Electronic energy: -122.890229882898 @ Final gradient norm: 0.000000607876 Date and time (Linux) : Wed Oct 9 08:58:37 2019 Host name : nazare024.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0041 0.0036 -0.0225 0.0072 0.0000 0.0345 2 N :s -0.0101 0.6697 0.1675 0.2415 0.0297 0.0000 0.2870 3 N :s 0.0025 0.0086 0.0005 0.5732 0.0990 -0.0000 0.1165 4 N :s 0.0006 -0.0512 0.0666 -2.3305 -0.1676 -0.0000 -0.4749 5 N :pz -0.0025 -0.0730 0.6400 0.0509 -0.0052 -0.0000 -0.2044 6 N :pz 0.0015 -0.0132 0.0020 0.0901 -1.2235 0.0000 -0.4705 7 N :pz 0.0006 0.0081 -0.0010 -0.1520 0.9911 -0.0000 0.4519 8 N :dxx 0.0008 0.0000 0.0015 0.0640 0.0077 0.0084 0.0161 9 N :dyy 0.0008 0.0000 0.0015 0.0640 0.0077 -0.0084 0.0161 10 N :dzz 0.0008 0.0028 -0.0043 0.0649 0.0157 -0.0000 -0.0056 11 N :dxx 0.0014 -0.0008 0.0007 0.4128 0.0463 -0.3462 0.2706 12 N :dyy 0.0014 -0.0008 0.0007 0.4128 0.0463 0.3462 0.2706 13 N :dzz 0.0015 0.0093 -0.0193 0.4276 0.1450 -0.0000 -0.2934 14 N :fxxz 0.0001 0.0013 -0.0007 -0.0089 0.0785 0.0060 0.0384 15 N :fyyz 0.0001 0.0013 -0.0007 -0.0089 0.0785 -0.0060 0.0384 16 N :fzzz 0.0000 -0.0001 0.0007 -0.0048 0.0831 -0.0000 0.0256 Orbital 8 9 10 11 12 13 1 N :s -0.5475 -0.0586 0.2599 -0.0000 0.0000 -0.1433 2 N :s -2.7139 -0.1659 0.8675 -0.0000 0.0000 -0.4409 3 N :s 0.9522 0.0134 -0.3469 0.0000 -0.0000 0.2684 4 N :s -1.0614 0.0497 -0.0907 0.0000 -0.0000 -0.1043 5 N :pz -0.0163 -3.1232 -0.4672 0.0000 -0.0000 0.5629 6 N :pz 0.0716 4.7302 1.3910 -0.0000 0.0000 -2.3906 7 N :pz 0.0557 0.2497 -0.1017 0.0000 -0.0000 0.2329 8 N :dxx 0.1334 0.0086 -0.1115 -0.0298 0.4103 -0.1907 9 N :dyy 0.1334 0.0086 -0.1115 0.0298 -0.4103 -0.1907 10 N :dzz 0.1404 0.0011 0.0245 0.0000 -0.0000 0.4895 11 N :dxx 0.8537 -0.0715 -0.0993 -0.0033 -0.1976 0.2572 12 N :dyy 0.8537 -0.0715 -0.0993 0.0033 0.1976 0.2572 13 N :dzz 0.7209 0.1092 -0.1591 -0.0000 -0.0000 -0.1754 14 N :fxxz -0.0150 -0.3149 0.1063 -0.3487 -0.0318 0.2609 15 N :fyyz -0.0150 -0.3149 0.1063 0.3487 0.0318 0.2609 16 N :fzzz -0.0015 -0.3131 -0.3209 0.0000 -0.0000 0.3146 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993 2 N :px -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886 3 N :px 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248 4 N :dxz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216 5 N :dxz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763 6 N :fxxx 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394 7 N :fxyy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394 8 N :fxzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 -0.0000 0.0002 Orbital 8 1 N :px -0.8622 2 N :px 4.8800 3 N :px -0.2497 4 N :dxz 0.0218 5 N :dxz 0.0155 6 N :fxxx -0.6818 7 N :fxyy -0.6818 8 N :fxzz -0.7296 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993 2 N :py -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886 3 N :py 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248 4 N :dyz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216 5 N :dyz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763 6 N :fxxy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394 7 N :fyyy 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394 8 N :fyzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 0.0000 0.0002 Orbital 8 1 N :py -0.8622 2 N :py 4.8800 3 N :py -0.2497 4 N :dyz 0.0218 5 N :dyz 0.0155 6 N :fxxy -0.6818 7 N :fyyy -0.6818 8 N :fyzz -0.7296 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0168 0.0596 0.8205 2 N :dxy 0.6924 0.0066 -0.3952 3 N :fxyz -0.0119 0.6973 -0.0635 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0006 0.0094 0.0345 0.1469 0.0000 0.3793 2 N :s -0.0104 0.7290 -0.2450 -0.0657 0.6897 0.0000 1.9945 3 N :s 0.0027 0.0163 -0.0382 -0.4881 0.6111 -0.0000 -1.1033 4 N :s -0.0005 -0.0338 -0.1846 1.9887 -5.1065 -0.0000 3.8485 5 N :pz -0.0030 0.1378 0.7388 -0.3134 -0.0953 -0.0000 0.1138 6 N :pz 0.0030 -0.0070 -0.1136 -0.4411 -0.7556 -0.0000 -0.0612 7 N :pz 0.0013 -0.0108 0.3858 0.6522 2.4141 -0.0000 -1.2878 8 N :dxx 0.0008 0.0021 -0.0077 -0.0574 0.0446 0.0043 -0.1369 9 N :dyy 0.0008 0.0021 -0.0077 -0.0574 0.0446 -0.0043 -0.1369 10 N :dzz 0.0009 0.0002 0.0005 -0.0480 0.0656 -0.0000 -0.1311 11 N :dxx 0.0017 0.0046 -0.0232 -0.3347 0.5089 -0.3681 -1.1091 12 N :dyy 0.0017 0.0046 -0.0232 -0.3347 0.5089 0.3681 -1.1091 13 N :dzz 0.0013 0.0012 -0.0153 -0.4289 0.4560 0.0000 -0.6488 14 N :fxxz -0.0002 0.0003 0.0080 0.0243 0.0445 -0.0048 0.0054 15 N :fyyz -0.0002 0.0003 0.0080 0.0243 0.0445 0.0048 0.0054 16 N :fzzz -0.0001 0.0005 0.0070 0.0331 0.0459 0.0000 0.0155 Orbital 8 9 10 11 12 1 N :s -0.3934 -0.0124 -0.0000 -0.0000 -0.0464 2 N :s -1.6958 -0.2229 -0.0000 -0.0000 -0.2365 3 N :s 0.2089 0.1002 -0.0000 0.0000 0.2387 4 N :s 2.3868 -0.5337 0.0000 -0.0000 -1.2857 5 N :pz -0.9891 2.8360 0.0000 0.0000 0.4045 6 N :pz 1.1913 -4.2701 -0.0000 -0.0000 -0.1378 7 N :pz -1.3735 -0.5061 -0.0000 0.0000 0.4684 8 N :dxx 0.0533 -0.0087 -0.0659 -0.4120 -0.1677 9 N :dyy 0.0533 -0.0087 0.0659 0.4120 -0.1677 10 N :dzz 0.0342 0.0176 -0.0000 0.0000 0.4379 11 N :dxx -0.1009 0.1025 0.0173 0.2257 0.3157 12 N :dyy -0.1009 0.1025 -0.0173 -0.2257 0.3157 13 N :dzz 0.8203 0.5134 -0.0000 -0.0000 -0.0710 14 N :fxxz -0.0800 0.1419 0.3519 -0.0639 0.0965 15 N :fyyz -0.0800 0.1419 -0.3519 0.0639 0.0965 16 N :fzzz -0.0786 0.3033 0.0000 -0.0000 -0.1404 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533 2 N :px -0.0803 -1.1176 0.3309 4.9140 0.0000 -0.1026 0.8600 3 N :px 0.1489 1.2585 -0.3806 0.2085 0.0000 0.0565 -0.2965 4 N :dxz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328 5 N :dxz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294 6 N :fxxx 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659 7 N :fxyy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659 8 N :fxzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003 Orbital 8 1 N :px -1.2432 2 N :px 5.5304 3 N :px -0.3023 4 N :dxz 0.1149 5 N :dxz -0.1636 6 N :fxxx -0.7662 7 N :fxyy -0.7662 8 N :fxzz -0.6012 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533 2 N :py -0.0803 -1.1176 0.3309 4.9140 -0.0000 -0.1026 0.8600 3 N :py 0.1489 1.2585 -0.3806 0.2085 -0.0000 0.0565 -0.2965 4 N :dyz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328 5 N :dyz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294 6 N :fxxy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659 7 N :fyyy 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659 8 N :fyzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003 Orbital 8 1 N :py -1.2432 2 N :py 5.5304 3 N :py -0.3023 4 N :dyz 0.1149 5 N :dyz -0.1636 6 N :fxxy -0.7662 7 N :fyyy -0.7662 8 N :fyzz -0.6012 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0086 -0.1318 0.8240 2 N :dxy 0.7361 0.0345 -0.4515 3 N :fxyz 0.0097 0.7037 0.1278 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:58:37 2019 Host name : nazare024.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.2333108622964062 Iter. 1: Coupled cluster CC2 energy : -109.2273586581587210 Iter. 2: Coupled cluster CC2 energy : -109.2893928270363659 Iter. 3: Coupled cluster CC2 energy : -109.3141788877357925 Iter. 4: Coupled cluster CC2 energy : -109.3155151568108039 Iter. 5: Coupled cluster CC2 energy : -109.3159679207417412 Iter. 6: Coupled cluster CC2 energy : -109.3158782516412515 Iter. 7: Coupled cluster CC2 energy : -109.3158886213412160 Iter. 8: Coupled cluster CC2 energy : -109.3158997414802656 Iter. 9: Coupled cluster CC2 energy : -109.3158965048597224 Iter. 10: Coupled cluster CC2 energy : -109.3158974647164712 Iter. 11: Coupled cluster CC2 energy : -109.3158970832469095 Iter. 12: Coupled cluster CC2 energy : -109.3158971060133808 Iter. 13: Coupled cluster CC2 energy : -109.3158971027209105 CC2 energy converged to within 0.10D-07 is -109.315897102721 Final 2-norm of the CC vector function: 1.15810942D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4784651770 Total MP2 energy: -109.2333108623 Total CC2 energy: -109.3158971027 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514589255 15.0059606974 2 0.6144032007 16.7187615534 3 0.6415475601 17.4573971465 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.764438177233956 @@ 1 2 -108.701493902046209 @@ 1 3 -108.674349542635028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9371 % Double Excitation Contribution : 24.0629 % ||T1||/||T2|| : 1.7764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.847972 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.129493 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.136205 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.149527 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.225181 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.149527 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.225181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.174284 Printed all double excitations greater than 0.098108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8688 % Double Excitation Contribution : 44.1312 % ||T1||/||T2|| : 1.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.503758 | | 2 2 | 1 1 | 40 | | 0.340975 | | 3 3 | 1 1 | 47 | | 0.340975 | | 5 5 | 1 2 | 68 | | -0.207151 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.276351 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.473682 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.276351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.149491 Printed all double excitations greater than 0.132863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5093 % Double Excitation Contribution : 19.4907 % ||T1||/||T2|| : 2.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.842002 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.120441 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.120440 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.140865 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.241032 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.101828 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.140853 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.101828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.179454 Printed all double excitations greater than 0.088297 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5074701077 13.8089640744 2 0.6191337079 16.8474852042 3 0.6618446068 18.0097078817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.808426995068103 @@ 1 2 -108.696763394776241 @@ 1 3 -108.654052495966113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3347 % Double Excitation Contribution (+/-): 2.1990 % / 4.4662 % ||T1||/||T2|| : 3.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.939134 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | 0.053533 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.078785 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.078987 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.100259 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | 0.053533 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.078785 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.078987 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.100259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7303 % Double Excitation Contribution (+/-): 2.0458 % / 2.2239 % ||T1||/||T2|| : 4.7351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.924550 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | 0.042084 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | 0.042084 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.054459 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.053134 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.054459 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.053134 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.046120 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.075363 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.056208 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.056208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7707 % Double Excitation Contribution (+/-): 28.4711 % / 1.7582 % ||T1||/||T2|| : 1.5192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.300180 | | 2 2 | 1 1 | 40 | | -0.532494 | | 3 3 | 1 1 | 47 | | -0.532494 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.519411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.167058 Printed all double excitations greater than 0.109962 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513321494 12.2813725243 2 0.6746514091 18.3581986996 3 0.7236440834 19.6913571843 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.864564953296195 @@ 2 2 -108.641245693666477 @@ 2 3 -108.592253019334109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2140 % Double Excitation Contribution : 29.7860 % ||T1||/||T2|| : 1.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.169818 | | 6 5 | 1 2 | 46 | | -0.806425 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.155484 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.300540 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.251260 | | 8 5 3 1 | 3 13 1 1 | 41 13 | 6531 | -0.111754 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.204429 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.155179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.167588 Printed all double excitations greater than 0.109153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1583 % Double Excitation Contribution : 7.8417 % ||T1||/||T2|| : 3.4282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.957875 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061451 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | 0.064189 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.125319 | | 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.087925 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.135298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2480 % Double Excitation Contribution : 23.7520 % ||T1||/||T2|| : 1.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.780087 | | 6 5 | 1 2 | 46 | | 0.364373 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.276709 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.244472 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.122583 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.117594 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.105705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.174640 Printed all double excitations greater than 0.097472 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4096975327 11.1484369730 2 0.6546966403 17.8152018191 3 0.6998453838 19.0437616268 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.906199569991060 @@ 2 2 -108.661200462460798 @@ 2 3 -108.616051718895847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6554 % Double Excitation Contribution (+/-): 1.8431 % / 5.5015 % ||T1||/||T2|| : 3.5518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.947828 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | -0.057908 | | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | 0.085201 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.098272 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.094823 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.118047 | | 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | 0.062253 | | 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | 0.059499 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.075041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3726 % Double Excitation Contribution (+/-): 0.8378 % / 1.7896 % ||T1||/||T2|| : 6.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.969119 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.054284 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.059250 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.038908 | | 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.041403 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.054436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4747 % Double Excitation Contribution (+/-): 3.3761 % / 10.1491 % ||T1||/||T2|| : 2.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.843549 | | 6 5 | 1 2 | 46 | | 0.297912 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.229051 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.161143 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.161363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.185984 Printed all double excitations greater than 0.073553 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513331396 12.2813994690 2 0.6746516481 18.3582052036 3 0.7236428303 19.6913230866 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.864563963097766 @@ 3 2 -108.641245454649649 @@ 3 3 -108.592254272402215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2138 % Double Excitation Contribution : 29.7862 % ||T1||/||T2|| : 1.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.169816 | | 7 5 | 1 2 | 46 | | -0.806424 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.204429 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.251260 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.300540 | | 5 5 3 1 | 14 13 1 1 | 41 13 | 6531 | -0.111752 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.155484 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.155185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.167587 Printed all double excitations greater than 0.109153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1582 % Double Excitation Contribution : 7.8418 % ||T1||/||T2|| : 3.4282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.957875 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061453 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | 0.064176 | | 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.087923 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.125320 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.135298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191998 Printed all double excitations greater than 0.056006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2483 % Double Excitation Contribution : 23.7517 % ||T1||/||T2|| : 1.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.780086 | | 7 5 | 1 2 | 46 | | -0.364378 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.117597 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.244464 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.276705 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | -0.105707 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.122585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.174641 Printed all double excitations greater than 0.097471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4096968626 11.1484187376 2 0.6546964727 17.8151972601 3 0.6998435549 19.0437118604 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.906200240129209 @@ 3 2 -108.661200629999826 @@ 3 3 -108.616053547778151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6554 % Double Excitation Contribution (+/-): 1.8431 % / 5.5014 % ||T1||/||T2|| : 3.5518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.947828 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.059500 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.118044 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.098273 | | 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.062253 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.085201 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.075042 | | 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.057908 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.094822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.192515 Printed all double excitations greater than 0.054202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3726 % Double Excitation Contribution (+/-): 0.8378 % / 1.7897 % ||T1||/||T2|| : 6.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969119 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | 0.038908 | | 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | -0.041404 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.059249 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.054436 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.054284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4747 % Double Excitation Contribution (+/-): 3.3760 % / 10.1493 % ||T1||/||T2|| : 2.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.843547 | | 7 5 | 1 2 | 46 | | -0.297923 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.161379 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.229047 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.161138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.185984 Printed all double excitations greater than 0.073554 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.6525502318 17.7567950733 2 0.6608328249 17.9821758971 3 0.7437468371 20.2383809384 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.663346870940885 @@ 4 2 -108.655064277813878 @@ 4 3 -108.572150265654145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.0599 % Double Excitation Contribution : 71.9401 % ||T1||/||T2|| : 0.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.365597 | | 3 2 | 1 1 | 10 | | 0.365601 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.440067 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.382059 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.440059 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.382051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.105943 Printed all double excitations greater than 0.169635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4135 % Double Excitation Contribution : 72.5865 % ||T1||/||T2|| : 0.6145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.361191 | | 3 2 | 1 1 | 10 | | 0.361194 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.414689 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.414688 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.414682 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.414683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.104716 Printed all double excitations greater than 0.170395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0150 % Double Excitation Contribution : 99.9850 % ||T1||/||T2|| : 0.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.008657 | | 3 2 | 5 1 | 14 | | 0.008656 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499968 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499964 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499949 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499967 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002449 Printed all double excitations greater than 0.199985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.6597737812 17.9533578531 2 0.6622053172 18.0195233133 3 0.7441764153 20.2500703571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.656123321475590 @@ 4 2 -108.653691785481143 @@ 4 3 -108.571720687407492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5981 % Double Excitation Contribution (+/-): 1.0401 % / 39.3618 % ||T1||/||T2|| : 1.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.532724 | | 3 2 | 1 1 | 10 | | 0.532726 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.348284 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.255129 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.348282 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.255127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.154400 Printed all double excitations greater than 0.127125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.3328 % Double Excitation Contribution (+/-): 1.0846 % / 36.5826 % ||T1||/||T2|| : 1.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.545265 | | 3 2 | 1 1 | 10 | | 0.545223 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.317590 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.267986 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.317617 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.268006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.157902 Printed all double excitations greater than 0.122747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution (+/-): 0.0000 % / 99.9837 % ||T1||/||T2|| : 0.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.008005 | | 3 2 | 5 1 | 14 | | 0.008005 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.460239 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.537018 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.460004 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.536678 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002550 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194053103 8.6914606160 2 0.3522816041 9.5860700786 3 0.4158421806 11.3156413462 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.996491792469556 @@ 5 2 -108.963615498645652 @@ 5 3 -108.900054922150659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3607 % Double Excitation Contribution : 3.6393 % ||T1||/||T2|| : 5.1457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.690976 | | 7 3 | 1 1 | 51 | | 0.690976 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.039753 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.052580 | | 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | -0.039753 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.052580 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.052929 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.052929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7526 % Double Excitation Contribution : 5.2474 % ||T1||/||T2|| : 4.2493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.724583 | | 6 2 | 1 1 | 43 | | -0.448734 | | 7 3 | 1 1 | 51 | | -0.448734 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082518 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080630 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6063 % Double Excitation Contribution : 7.3937 % ||T1||/||T2|| : 3.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.198785 | | 5 1 | 1 3 | 29 | | 0.932000 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.123326 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.115361 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.115361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054383 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852181024 5.0400409468 2 0.2392380507 6.5099985165 3 0.3178813623 8.6499918821 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.130679000328712 @@ 5 2 -109.076659051974744 @@ 5 3 -108.998015740444032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.2930 % / 0.5347 % ||T1||/||T2|| : 10.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.684472 | | 7 3 | 1 1 | 51 | | 0.684472 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.020810 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.018910 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.020810 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.018910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1362 % Double Excitation Contribution (+/-): 0.2229 % / 0.6409 % ||T1||/||T2|| : 10.7132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.698081 | | 7 3 | 1 1 | 51 | | -0.698081 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.021747 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.021964 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.021747 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.021964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4486 % Double Excitation Contribution (+/-): 0.5053 % / 1.0461 % ||T1||/||T2|| : 7.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.959321 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043227 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043227 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.035844 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.035844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024911 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717001171 7.3933362773 2 0.4056834290 11.0392076533 3 0.6147499446 16.7281969366 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.044196985585458 @@ 6 2 -108.910213673750647 @@ 6 3 -108.701147158081994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0881 % Double Excitation Contribution : 6.9119 % ||T1||/||T2|| : 3.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.948921 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.095513 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.131501 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.109583 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.058754 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.055411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192964 Printed all double excitations greater than 0.052581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6182 % Double Excitation Contribution : 3.3818 % ||T1||/||T2|| : 5.3451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.972485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.038485 | | 1 2 5 1 | 10 4 2 3 | 81 18 | 1509 | 0.040261 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.043587 | | 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | 0.047908 | | 1 1 5 2 | 13 11 1 1 | 71 32 | 2675 | 0.041884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196589 Printed all double excitations greater than 0.036780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7420 % Double Excitation Contribution : 22.2580 % ||T1||/||T2|| : 1.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.804627 | | 6 1 | 1 3 | 17 | | 0.287174 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.136256 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.310576 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.223117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.176343 Printed all double excitations greater than 0.094357 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366440286 6.4394115831 2 0.3628476347 9.8735863988 3 0.6063992210 16.5009621878 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.079253074124395 @@ 6 2 -108.953049467973017 @@ 6 3 -108.709497881702077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution (+/-): 0.5865 % / 1.3160 % ||T1||/||T2|| : 7.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.969420 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.036373 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.036142 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040992 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052704 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.033606 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0084 % Double Excitation Contribution (+/-): 0.2418 % / 0.7498 % ||T1||/||T2|| : 9.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.977544 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.020589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7526 % Double Excitation Contribution (+/-): 1.0512 % / 4.1962 % ||T1||/||T2|| : 4.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.921322 | | 6 1 | 1 3 | 17 | | 0.246117 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.080939 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.074352 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.123370 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.072158 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045814 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717001171 7.3933362773 2 0.4056834290 11.0392076533 3 0.6147499446 16.7281969366 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.044196985585458 @@ 7 2 -108.910213673750661 @@ 7 3 -108.701147158081994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0881 % Double Excitation Contribution : 6.9119 % ||T1||/||T2|| : 3.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.948921 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.095513 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.109583 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.131501 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.055411 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.058754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192964 Printed all double excitations greater than 0.052581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6182 % Double Excitation Contribution : 3.3818 % ||T1||/||T2|| : 5.3451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.972485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.038485 | | 1 3 5 1 | 13 4 2 3 | 84 18 | 1512 | 0.040261 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.043587 | | 1 1 5 3 | 12 3 1 1 | 70 27 | 2254 | 0.041884 | | 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | 0.047908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196589 Printed all double excitations greater than 0.036780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7420 % Double Excitation Contribution : 22.2580 % ||T1||/||T2|| : 1.8689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.804627 | | 7 1 | 1 3 | 17 | | 0.287174 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.136256 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.223117 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.310576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.176343 Printed all double excitations greater than 0.094357 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366440286 6.4394115831 2 0.3628476347 9.8735863988 3 0.6063992210 16.5009621878 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.079253074124381 @@ 7 2 -108.953049467973031 @@ 7 3 -108.709497881702063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution (+/-): 0.5865 % / 1.3160 % ||T1||/||T2|| : 7.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.969420 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.036373 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.036142 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041298 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052704 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040992 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.033606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0084 % Double Excitation Contribution (+/-): 0.2418 % / 0.7498 % ||T1||/||T2|| : 9.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.977544 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.020589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7526 % Double Excitation Contribution (+/-): 1.0512 % / 4.1962 % ||T1||/||T2|| : 4.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.921322 | | 7 1 | 1 3 | 17 | | 0.246117 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.080939 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.072158 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.123370 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.074352 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045814 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856147615 7.7719730116 2 0.3194054206 8.6914636186 3 0.8753250431 23.8188060568 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.030282341205975 @@ 8 2 -108.996491682122780 @@ 8 3 -108.440572059605216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0185 % Double Excitation Contribution : 2.9815 % ||T1||/||T2|| : 5.7044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.692419 | | 7 2 | 1 1 | 10 | | -0.692415 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.047153 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.043166 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.043166 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.047152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3607 % Double Excitation Contribution : 3.6393 % ||T1||/||T2|| : 5.1457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690976 | | 7 2 | 1 1 | 10 | | 0.690977 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.042533 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.049799 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.049800 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.042532 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.052928 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.052928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0968 % Double Excitation Contribution : 12.9032 % ||T1||/||T2|| : 2.5981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.655118 | | 7 2 | 2 1 | 11 | | 0.655071 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.123174 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.142713 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.142697 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.123197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.186651 Printed all double excitations greater than 0.071842 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392356453 6.5099330616 2 0.2812962368 7.6544599764 3 0.8736650697 23.7736358819 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.076661457399581 @@ 8 2 -109.034600865919515 @@ 8 3 -108.442232033039588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1361 % Double Excitation Contribution (+/-): 0.2229 % / 0.6410 % ||T1||/||T2|| : 10.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698083 | | 7 2 | 1 1 | 10 | | 0.698079 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.020118 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.023597 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.023600 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.020117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8676 % Double Excitation Contribution (+/-): 0.2638 % / 0.8686 % ||T1||/||T2|| : 9.3438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698842 | | 7 2 | 1 1 | 10 | | -0.698828 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.027367 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.027371 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026142 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3762 % Double Excitation Contribution (+/-): 0.7941 % / 2.8297 % ||T1||/||T2|| : 5.1570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.687007 | | 7 2 | 2 1 | 11 | | 0.687059 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.056383 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.066397 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.066401 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.056381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.038073 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3158971027209105 Iter. 1: Coupled cluster CCSD energy : -108.7248422905035312 Iter. 2: Coupled cluster CCSD energy : -109.0129107133190871 Iter. 3: Coupled cluster CCSD energy : -109.0177251399305192 Iter. 4: Coupled cluster CCSD energy : -109.0300890430922180 Iter. 5: Coupled cluster CCSD energy : -109.0397160337177809 Iter. 6: Coupled cluster CCSD energy : -109.0445065675133662 Iter. 7: Coupled cluster CCSD energy : -109.0455979611316195 Iter. 8: Coupled cluster CCSD energy : -109.0461222253505866 Iter. 9: Coupled cluster CCSD energy : -109.0462704287678548 Iter. 10: Coupled cluster CCSD energy : -109.0461720275677209 Iter. 11: Coupled cluster CCSD energy : -109.0462038957145268 Iter. 12: Coupled cluster CCSD energy : -109.0462050193169148 Iter. 13: Coupled cluster CCSD energy : -109.0462056982726722 Iter. 14: Coupled cluster CCSD energy : -109.0462056740468313 Iter. 15: Coupled cluster CCSD energy : -109.0462065713133626 Iter. 16: Coupled cluster CCSD energy : -109.0462069341352276 Iter. 17: Coupled cluster CCSD energy : -109.0462072643052807 Iter. 18: Coupled cluster CCSD energy : -109.0462070307447817 Iter. 19: Coupled cluster CCSD energy : -109.0462072024534024 Iter. 20: Coupled cluster CCSD energy : -109.0462072429242255 Iter. 21: Coupled cluster CCSD energy : -109.0462072583842712 Iter. 22: Coupled cluster CCSD energy : -109.0462072614762405 CCSD energy converged to within 0.10D-07 is -109.046207261476 Final 2-norm of the CC vector function: 9.86817414D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4784651770 Total RSTAR energy: -109.3158971027 Total CCSD energy: -109.0462072615 +--------------------------------------------+ ! 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: 13845 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 0.1936061869 5.2682923373 2 0.3584276036 9.7533112331 3 0.3856345770 10.4936506390 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.852601074572036 @@ 1 2 -108.687779657872568 @@ 1 3 -108.660572684491029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9166 % Double Excitation Contribution : 99.0834 % ||T1||/||T2|| : 0.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.062212 | | 2 2 | 2 1 | 41 | | 0.019403 | | 3 3 | 1 1 | 47 | | -0.062213 | | 3 3 | 2 1 | 48 | | 0.019403 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403136 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.218811 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403140 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.706331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.019148 Printed all double excitations greater than 0.199081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7512 % Double Excitation Contribution : 99.2488 % ||T1||/||T2|| : 0.0870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.055535 | | 2 2 | 2 1 | 41 | | -0.020558 | | 3 3 | 1 1 | 47 | | 0.055503 | | 3 3 | 2 1 | 48 | | -0.020548 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.287957 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.213483 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.287802 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.538894 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.288041 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.538920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.017334 Printed all double excitations greater than 0.199247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4372 % Double Excitation Contribution : 97.5628 % ||T1||/||T2|| : 0.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 30 | | 0.032853 | | 5 5 | 1 2 | 68 | | 0.145224 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.324916 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.324920 | | 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | 0.567514 | | 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | 0.567516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.031223 Printed all double excitations greater than 0.197548 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.3377804272 9.1914729821 2 0.3904978076 10.6259858763 3 0.5053405992 13.7510172021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.708426834314167 @@ 1 2 -108.655709453857824 @@ 1 3 -108.540866662262687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2174 % Double Excitation Contribution (+/-): 0.1424 % / 96.6402 % ||T1||/||T2|| : 0.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.170046 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.678130 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.678130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.035874 Printed all double excitations greater than 0.196756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4453 % Double Excitation Contribution (+/-): 64.6715 % / 29.8832 % ||T1||/||T2|| : 0.2400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.220108 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.288734 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.376813 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.288734 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.376813 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.683405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.046670 Printed all double excitations greater than 0.194478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6389 % Double Excitation Contribution (+/-): 0.9866 % / 4.3745 % ||T1||/||T2|| : 4.2015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.944881 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.079269 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.062506 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.079269 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.062506 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.077459 | | 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.077583 | | 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.077583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.3091966338 8.4136683995 2 0.3412235620 9.2851654478 3 0.3957445218 10.7687562328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.737010627647294 @@ 2 2 -108.704983699450864 @@ 2 3 -108.650462739636410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0082 % Double Excitation Contribution : 89.9918 % ||T1||/||T2|| : 0.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.095574 | | 6 5 | 1 2 | 46 | | -0.295693 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.711256 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.200423 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.531699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.063271 Printed all double excitations greater than 0.189728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0229 % Double Excitation Contribution : 99.9771 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.004924 | | 1 2 | 8 1 | 29 | | 0.006884 | | 2 1 | 5 3 | 19 | | 0.009223 | | 4 3 | 1 1 | 35 | | 0.004928 | | 4 3 | 2 1 | 36 | | 0.006884 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.462942 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.462982 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.462979 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.462982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.003024 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1945 % Double Excitation Contribution : 96.8055 % ||T1||/||T2|| : 0.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.043832 | | 6 5 | 1 2 | 46 | | 0.166763 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.384541 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.808732 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.267505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.035746 Printed all double excitations greater than 0.196780 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.2583340056 7.0296258810 2 0.3264608103 8.8834505396 3 0.3548178310 9.6550843227 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.787873255870110 @@ 2 2 -108.719746451139741 @@ 2 3 -108.691389430518427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5055 % Double Excitation Contribution (+/-): 2.9305 % / 95.5639 % ||T1||/||T2|| : 0.1236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.112934 | | 2 1 | 2 3 | 16 | | -0.032314 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.624376 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.217703 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.645233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.024540 Printed all double excitations greater than 0.198489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.9223 % Double Excitation Contribution (+/-): 25.6385 % / 46.4391 % ||T1||/||T2|| : 0.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.516778 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.257203 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.496897 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.504265 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.296910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.105683 Printed all double excitations greater than 0.169797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4217 % Double Excitation Contribution (+/-): 7.0792 % / 88.4991 % ||T1||/||T2|| : 0.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.044164 | | 6 5 | 1 2 | 46 | | 0.200980 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.204324 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.219985 | | 6 5 1 1 | 8 10 3 3 | 24 38 | (-) 7889 | -0.583748 | | 5 5 2 1 | 8 10 1 3 | 32 38 | (+) 7897 | -0.207468 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.231950 | | 4 7 5 1 | 2 1 1 3 | 27 17 | (-) 10973 | 0.549560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.042056 Printed all double excitations greater than 0.195528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.3091965841 8.4136670459 2 0.3412235664 9.2851655669 3 0.3957445430 10.7687568088 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.737010677392220 @@ 3 2 -108.704983695074262 @@ 3 3 -108.650462718469186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0082 % Double Excitation Contribution : 89.9918 % ||T1||/||T2|| : 0.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.095574 | | 7 5 | 1 2 | 46 | | -0.295693 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.200423 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.711255 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.531699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.063271 Printed all double excitations greater than 0.189728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0229 % Double Excitation Contribution : 99.9771 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.004927 | | 1 3 | 8 1 | 32 | | 0.006884 | | 3 1 | 5 3 | 19 | | -0.009223 | | 4 2 | 1 1 | 22 | | -0.004925 | | 4 2 | 2 1 | 23 | | -0.006884 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.462964 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.462988 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.462964 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.462966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.003024 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1944 % Double Excitation Contribution : 96.8056 % ||T1||/||T2|| : 0.1817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.043832 | | 7 5 | 1 2 | 46 | | 0.166762 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.384540 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.267506 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.808732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.035746 Printed all double excitations greater than 0.196780 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.2583340055 7.0296258774 2 0.3264608102 8.8834505359 3 0.3548179246 9.6550868715 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.787873256003806 @@ 3 2 -108.719746451274602 @@ 3 3 -108.691389336851415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5055 % Double Excitation Contribution (+/-): 2.9305 % / 95.5639 % ||T1||/||T2|| : 0.1236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.112934 | | 3 1 | 2 3 | 16 | | 0.032314 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.624381 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.217703 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.645229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.024540 Printed all double excitations greater than 0.198489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.9223 % Double Excitation Contribution (+/-): 25.6385 % / 46.4391 % ||T1||/||T2|| : 0.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.516778 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.504275 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.257193 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.496897 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.296900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.105683 Printed all double excitations greater than 0.169797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4215 % Double Excitation Contribution (+/-): 7.0790 % / 88.4995 % ||T1||/||T2|| : 0.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.044165 | | 7 5 | 1 2 | 46 | | -0.200975 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.219614 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.203951 | | 7 6 1 2 | 1 1 2 1 | 9 43 | (-) 8149 | 0.583826 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.232323 | | 4 5 5 2 | 2 7 2 1 | 30 31 | (+) 11410 | -0.207466 | | 4 5 5 2 | 2 7 2 1 | 30 31 | (-) 11410 | -0.549486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.042055 Printed all double excitations greater than 0.195529 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.2620449118 7.1306047762 2 0.3224791081 8.7751029091 3 0.3394938657 9.2380980173 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.784162349643225 @@ 4 2 -108.723728153417071 @@ 4 3 -108.706713395748153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009685 | | 3 2 | 5 1 | 14 | | 0.009685 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.494157 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.494157 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.494157 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.494157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.002739 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2297 % Double Excitation Contribution : 97.7703 % ||T1||/||T2|| : 0.1510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.100154 | | 3 2 | 1 1 | 10 | | 0.100154 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.224337 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.461777 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.445307 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.461777 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.445307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.029864 Printed all double excitations greater than 0.197758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.010073 | | 2 3 | 5 1 | 21 | | 0.004964 | | 3 2 | 1 1 | 10 | | 0.010073 | | 3 2 | 5 1 | 14 | | 0.004964 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482627 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.505856 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.482627 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.505856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003303 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.1949785783 5.3056370068 2 0.2570929990 6.9958563730 3 0.3526322807 9.5956124738 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.851228683178391 @@ 4 2 -108.789114262495090 @@ 4 3 -108.693574980818653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1639 % Double Excitation Contribution (+/-): 0.0640 % / 99.7720 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.025840 | | 2 3 | 5 1 | 21 | | 0.009369 | | 3 2 | 1 1 | 10 | | 0.025840 | | 3 2 | 5 1 | 14 | | 0.009369 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486668 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.485766 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486668 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.485766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.008098 Printed all double excitations greater than 0.199836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5372 % Double Excitation Contribution (+/-): 0.1424 % / 99.3204 % ||T1||/||T2|| : 0.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.050478 | | 3 2 | 1 1 | 10 | | -0.050478 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489937 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483244 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.489937 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.483244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.014659 Printed all double excitations greater than 0.199462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5604 % Double Excitation Contribution (+/-): 11.0198 % / 84.4198 % ||T1||/||T2|| : 0.2186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.142816 | | 2 3 | 2 1 | 18 | | 0.044982 | | 3 2 | 1 1 | 10 | | 0.142816 | | 3 2 | 2 1 | 11 | | -0.044982 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.278005 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.401267 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | -0.221845 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.200714 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.404812 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.401267 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.404812 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | 0.221843 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.200715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.042710 Printed all double excitations greater than 0.195386 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1789285372 4.8688931726 2 0.2436831322 6.6309553348 3 0.5517712961 15.0144607335 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.867278724249104 @@ 5 2 -108.802524129310612 @@ 5 3 -108.494435965400982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1211 % Double Excitation Contribution : 5.8789 % ||T1||/||T2|| : 4.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.681296 | | 7 3 | 1 1 | 51 | | 0.681296 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.107742 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.107742 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.064412 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.064412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5102 % Double Excitation Contribution : 5.4898 % ||T1||/||T2|| : 4.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.742123 | | 6 2 | 1 1 | 43 | | -0.432953 | | 7 3 | 1 1 | 51 | | -0.432953 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.078644 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.064374 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.064374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194433 Printed all double excitations greater than 0.046860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2406 % Double Excitation Contribution : 11.7594 % ||T1||/||T2|| : 2.7393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.373785 | | 5 1 | 1 3 | 29 | | 0.548701 | | 5 1 | 2 3 | 30 | | 0.318195 | | 6 2 | 1 1 | 43 | | 0.377483 | | 7 3 | 1 1 | 51 | | 0.377483 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.146109 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.104062 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.104062 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.133521 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.133521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.187873 Printed all double excitations greater than 0.068584 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0105492276 -0.2870590840 2 0.0853139929 2.3215118381 3 0.2070147811 5.6331587447 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.056756489027222 @@ 5 2 -108.960893268621447 @@ 5 3 -108.839192480412521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4600 % Double Excitation Contribution (+/-): 0.1477 % / 0.3922 % ||T1||/||T2|| : 13.5718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.686978 | | 7 3 | 1 1 | 51 | | 0.686978 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004406 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004986 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009890 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005872 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005017 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009890 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005872 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005017 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004406 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004986 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.004927 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003568 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003219 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006336 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003897 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004113 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006121 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004997 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003941 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003627 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003897 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003627 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004113 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004997 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003941 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003893 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.007401 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004927 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008550 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003716 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003477 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003204 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004803 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006121 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003568 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003219 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006336 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004554 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004554 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003232 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003143 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011640 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.006919 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004170 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011640 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004170 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003590 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006212 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003059 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003035 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003402 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008584 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003369 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003590 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008070 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005878 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004861 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004382 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010796 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012046 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004681 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007849 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004382 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004592 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012046 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011640 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004170 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003232 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003143 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011640 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006919 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004170 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006212 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003059 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003035 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003402 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008584 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003590 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003369 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003590 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012046 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008070 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005878 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004861 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007849 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012046 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004681 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004382 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004382 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010796 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004592 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007401 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004803 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008550 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003716 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003477 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003893 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2984 % Double Excitation Contribution (+/-): 0.0805 % / 0.6211 % ||T1||/||T2|| : 11.8966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.698585 | | 7 3 | 1 1 | 51 | | -0.698585 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.025106 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.025106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0999 % Double Excitation Contribution (+/-): 0.1263 % / 0.7737 % ||T1||/||T2|| : 10.4931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.960480 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.026436 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.026436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018974 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703239087 4.6347493203 2 0.2686199821 7.3095215399 3 0.5234577089 14.2440088336 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.875883352758223 @@ 6 2 -108.777587279355970 @@ 6 3 -108.522749552610676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4624 % Double Excitation Contribution : 5.5376 % ||T1||/||T2|| : 4.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.962576 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065977 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.104517 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056120 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056580 | | 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | 0.050193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5664 % Double Excitation Contribution : 4.4336 % ||T1||/||T2|| : 4.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.964724 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046044 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.046878 | | 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | 0.042970 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.061733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1001 % Double Excitation Contribution : 44.8999 % ||T1||/||T2|| : 1.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.718416 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.487988 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.182407 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.135125 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.309667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.148459 Printed all double excitations greater than 0.134015 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214421622 3.3046093338 2 0.2190320083 5.9601641321 3 0.5413477867 14.7308226161 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.924765099317000 @@ 6 2 -108.827175253176392 @@ 6 3 -108.504859474738637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9094 % Double Excitation Contribution (+/-): 0.1160 % / 0.9746 % ||T1||/||T2|| : 9.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.973127 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.023716 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.032520 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.031866 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.021416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1013 % / 0.8752 % ||T1||/||T2|| : 10.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.969631 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023255 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution (+/-): 0.1168 % / 8.9018 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.935505 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.077097 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.133214 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.082970 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.191402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060062 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1703239087 4.6347493203 2 0.2686199821 7.3095215399 3 0.5234577089 14.2440088336 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.875883352758223 @@ 7 2 -108.777587279355970 @@ 7 3 -108.522749552610676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4624 % Double Excitation Contribution : 5.5376 % ||T1||/||T2|| : 4.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.962576 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065977 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056120 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.104517 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056580 | | 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | 0.050193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5664 % Double Excitation Contribution : 4.4336 % ||T1||/||T2|| : 4.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.964724 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046044 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.046878 | | 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | 0.042970 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.061733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1001 % Double Excitation Contribution : 44.8999 % ||T1||/||T2|| : 1.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.718416 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.182407 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.487988 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.135125 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.309667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.148459 Printed all double excitations greater than 0.134015 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214421622 3.3046093338 2 0.2190320083 5.9601641321 3 0.5413477867 14.7308226161 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.924765099317014 @@ 7 2 -108.827175253176392 @@ 7 3 -108.504859474738637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9094 % Double Excitation Contribution (+/-): 0.1160 % / 0.9746 % ||T1||/||T2|| : 9.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.973127 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.032520 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.023716 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.031866 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.021416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1013 % / 0.8752 % ||T1||/||T2|| : 10.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.969631 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023255 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9815 % Double Excitation Contribution (+/-): 0.1168 % / 8.9018 % ||T1||/||T2|| : 3.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.935505 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.077097 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.133214 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.082970 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.191402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.190768 Printed all double excitations greater than 0.060062 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1547580913 4.2111818822 2 0.1789285317 4.8688930217 3 0.7863475113 21.3976042530 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.891449170167490 @@ 8 2 -108.867278729794108 @@ 8 3 -108.259859750160402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9858 % Double Excitation Contribution : 4.0142 % ||T1||/||T2|| : 4.8899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.687790 | | 7 2 | 1 1 | 10 | | -0.687790 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.052314 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.043885 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.043885 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.052314 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.044270 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.044270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1211 % Double Excitation Contribution : 5.8789 % ||T1||/||T2|| : 4.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.681297 | | 7 2 | 1 1 | 10 | | 0.681296 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.054580 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.058987 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.058987 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.054580 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.064411 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.064411 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.058646 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.058646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7263 % Double Excitation Contribution : 28.2737 % ||T1||/||T2|| : 1.5928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.592822 | | 7 2 | 2 1 | 11 | | 0.592819 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.213742 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.137141 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.137140 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.213742 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.198056 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.198057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.169383 Printed all double excitations greater than 0.106346 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0853140508 2.3215134157 2 0.1286662931 3.5011879351 3 0.7188365290 19.5605369740 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.960893210644628 @@ 8 2 -108.917540968425470 @@ 8 3 -108.327370732503539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2984 % Double Excitation Contribution (+/-): 0.0805 % / 0.6211 % ||T1||/||T2|| : 11.8966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698585 | | 7 2 | 1 1 | 10 | | 0.698585 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.018278 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.018278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.0936 % / 1.0513 % ||T1||/||T2|| : 9.2922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698181 | | 7 2 | 1 1 | 10 | | -0.698181 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.024969 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.024969 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031382 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031382 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.023210 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.023210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1059 % Double Excitation Contribution (+/-): 0.9451 % / 94.9490 % ||T1||/||T2|| : 0.2069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.042405 | | 6 3 | 2 1 | 19 | | -0.072701 | | 7 2 | 2 1 | 11 | | -0.072701 | | 8 1 | 1 3 | 7 | | -0.163751 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.656807 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.656808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.040526 Printed all double excitations greater than 0.195851 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.0462072614762405 Iter. 1: Coupled cluster CC3 energy : -109.1539457419422234 Iter. 2: Coupled cluster CC3 energy : -109.1112797379282142 Iter. 3: Coupled cluster CC3 energy : -109.1144830490371476 Iter. 4: Coupled cluster CC3 energy : -109.1184995373855315 Iter. 5: Coupled cluster CC3 energy : -109.1208627478149538 Iter. 6: Coupled cluster CC3 energy : -109.1230636031355345 Iter. 7: Coupled cluster CC3 energy : -109.1244343342854393 Iter. 8: Coupled cluster CC3 energy : -109.1245786011077428 Iter. 9: Coupled cluster CC3 energy : -109.1246012439631698 Iter. 10: Coupled cluster CC3 energy : -109.1245897272357297 Iter. 11: Coupled cluster CC3 energy : -109.1246012784841213 Iter. 12: Coupled cluster CC3 energy : -109.1246059524975038 Iter. 13: Coupled cluster CC3 energy : -109.1246122040349178 Iter. 14: Coupled cluster CC3 energy : -109.1246152277141874 Iter. 15: Coupled cluster CC3 energy : -109.1246165147833835 Iter. 16: Coupled cluster CC3 energy : -109.1246169691597458 Iter. 17: Coupled cluster CC3 energy : -109.1246170323736209 Iter. 18: Coupled cluster CC3 energy : -109.1246169818147251 Iter. 19: Coupled cluster CC3 energy : -109.1246170060205287 Iter. 20: Coupled cluster CC3 energy : -109.1246170058831950 CC3 energy converged to within 0.10D-07 is -109.124617005883 Final 2-norm of the CC vector function: 2.10198203D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4784651770 Total RSTAR energy: -109.0462072615 Total CC3 energy: -109.1246170059 +--------------------------------------------+ ! 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: 13845 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= 0.385635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1344316989 3.6580726101 2 0.2165825376 5.8935106442 3 0.2629975226 7.1565266325 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.990185306934237 @@ 1 2 -108.908034468267601 @@ 1 3 -108.861619483329093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6574 % Double Excitation Contribution : 99.3426 % ||T1||/||T2|| : 0.0813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.051854 | | 2 2 | 2 1 | 41 | | 0.017441 | | 3 3 | 1 1 | 47 | | -0.051854 | | 3 3 | 2 1 | 48 | | 0.017441 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402214 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.244085 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402215 | | 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.224348 | | 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.224348 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.664877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.016216 Printed all double excitations greater than 0.199342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution : 99.9761 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.010926 | | 3 3 | 5 1 | 51 | | -0.010926 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283890 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567780 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283889 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283897 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567780 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.003090 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4327 % Double Excitation Contribution : 98.5673 % ||T1||/||T2|| : 0.1206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.078601 | | 2 2 | 2 1 | 41 | | -0.026162 | | 3 3 | 1 1 | 47 | | -0.078604 | | 3 3 | 2 1 | 48 | | 0.026165 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.221150 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.221151 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.559483 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.559484 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.205603 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.205606 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.241646 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.241647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.023939 Printed all double excitations greater than 0.198562 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= 0.262998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139115 3.785513 2 0.220872 6.010240 3 0.268381 7.303012 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= 0.268381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138932 3.780536 2 0.220692 6.005346 3 0.268160 7.297014 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= 0.268160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138940 3.780762 2 0.220700 6.005548 3 0.268169 7.297252 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.856447919062759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6864 % Double Excitation Contribution : 99.3136 % ||T1||/||T2|| : 0.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.053319 | | 2 2 | 2 1 | 41 | | 0.017733 | | 3 3 | 1 1 | 47 | | -0.053319 | | 3 3 | 2 1 | 48 | | 0.017733 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402695 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.243653 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402695 | | 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.223336 | | 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.223336 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.665078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.016570 Printed all double excitations greater than 0.199312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution : 99.9761 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.010939 | | 3 3 | 5 1 | 51 | | -0.010939 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283893 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567785 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283893 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283893 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567785 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003094 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6148 % Double Excitation Contribution : 98.3852 % ||T1||/||T2|| : 0.1281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.083801 | | 2 2 | 2 1 | 41 | | -0.027268 | | 3 3 | 1 1 | 47 | | -0.083801 | | 3 3 | 2 1 | 48 | | 0.027268 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.223732 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.223732 | | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.566740 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.566740 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.201407 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.201407 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.223193 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.223193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.025415 Printed all double excitations greater than 0.198379 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= 0.220700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140624 3.826570 2 0.222256 6.047891 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= 0.222256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140568 3.825040 2 0.222206 6.046521 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.902411424356913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6974 % Double Excitation Contribution : 99.3026 % ||T1||/||T2|| : 0.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.053848 | | 2 2 | 2 1 | 41 | | 0.017849 | | 3 3 | 1 1 | 47 | | -0.053848 | | 3 3 | 2 1 | 48 | | 0.017849 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402853 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.243501 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402853 | | 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.223002 | | 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.223002 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.665138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.016703 Printed all double excitations greater than 0.199301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | -0.010946 | | 3 3 | 5 1 | 51 | | -0.010946 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283895 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567787 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283894 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283894 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567787 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003096 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143353 3.900844 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143279 3.898816 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.981338144258856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7147 % Double Excitation Contribution : 99.2853 % ||T1||/||T2|| : 0.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.054661 | | 2 2 | 2 1 | 41 | | 0.018021 | | 3 3 | 1 1 | 47 | | -0.054661 | | 3 3 | 2 1 | 48 | | 0.018021 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403160 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.243254 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403160 | | 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.222430 | | 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.222430 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.665199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.016908 Printed all double excitations greater than 0.199284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.505341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457384281 6.6868827813 2 0.3191485644 8.6844742057 3 0.4837491681 13.1634844754 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.878878577815982 @@ 1 2 -108.805468441490632 @@ 1 3 -108.640867837745816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5412 % Double Excitation Contribution (+/-): 0.2317 % / 97.2271 % ||T1||/||T2|| : 0.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.149730 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.680724 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.680724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.031883 Printed all double excitations greater than 0.197442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1135 % Double Excitation Contribution (+/-): 57.1830 % / 38.7035 % ||T1||/||T2|| : 0.2071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.046294 | | 3 3 | 1 1 | 47 | | -0.046294 | | 5 5 | 1 2 | 68 | | 0.180027 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.319568 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.428267 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.319568 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.428267 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.591349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.040564 Printed all double excitations greater than 0.195843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3066 % Double Excitation Contribution (+/-): 10.5892 % / 16.1042 % ||T1||/||T2|| : 1.6572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.812514 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.134770 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.123065 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.212990 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.134770 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.123065 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.212990 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.249997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.171239 Printed all double excitations greater than 0.103331 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= 0.483749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135562 3.688832 2 0.246822 6.716360 3 0.320453 8.719962 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= 0.320453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142228 3.870234 2 0.254313 6.920220 3 0.329409 8.963663 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= 0.329409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141887 3.860937 2 0.253931 6.909807 3 0.328955 8.951319 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= 0.328955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141904 3.861412 2 0.253950 6.910331 3 0.328977 8.951920 Converged root to diff. -0.000022 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.795639991901524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1873 % Double Excitation Contribution (+/-): 0.0600 % / 99.7527 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.028257 | | 2 2 | 5 1 | 44 | | 0.009160 | | 3 3 | 1 1 | 47 | | 0.028257 | | 3 3 | 5 1 | 51 | | -0.009160 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.966361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.008656 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4951 % Double Excitation Contribution (+/-): 0.2013 % / 97.3037 % ||T1||/||T2|| : 0.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.148121 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.680918 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.680918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.031592 Printed all double excitations greater than 0.197489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4466 % Double Excitation Contribution (+/-): 57.1086 % / 38.4448 % ||T1||/||T2|| : 0.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.044533 | | 3 3 | 1 1 | 47 | | -0.044534 | | 5 5 | 1 2 | 68 | | 0.189045 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.318910 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.427367 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.318905 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.427363 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.591861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.042174 Printed all double excitations greater than 0.195503 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= 0.253950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144684 3.937059 2 0.257054 6.994808 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= 0.257054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144572 3.933997 2 0.256929 6.991401 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= 0.256929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144576 3.934121 2 0.256934 6.991537 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.867682744290860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1862 % Double Excitation Contribution (+/-): 0.0598 % / 99.7540 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.028154 | | 2 2 | 5 1 | 44 | | 0.009167 | | 3 3 | 1 1 | 47 | | 0.028154 | | 3 3 | 5 1 | 51 | | -0.009167 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.966394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.008630 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4803 % Double Excitation Contribution (+/-): 0.1924 % / 97.3272 % ||T1||/||T2|| : 0.1595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.147609 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.680966 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.680966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.031498 Printed all double excitations greater than 0.197504 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148448 4.039482 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148322 4.036034 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148326 4.036149 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.976291262454552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1852 % Double Excitation Contribution (+/-): 0.0596 % / 99.7553 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.028051 | | 2 2 | 5 1 | 44 | | 0.009186 | | 3 3 | 1 1 | 47 | | 0.028051 | | 3 3 | 5 1 | 51 | | -0.009186 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.966446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.008606 Printed all double excitations greater than 0.199815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.395745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2348802748 6.3914174018 2 0.2765749590 7.5259874732 3 0.3242459238 8.8231804122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.889736731052395 @@ 2 2 -108.848042046846203 @@ 2 3 -108.800371082042190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8117 % Double Excitation Contribution : 95.1883 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.074783 | | 6 5 | 1 2 | 46 | | -0.200812 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731999 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.249306 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.546531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.043871 Printed all double excitations greater than 0.195129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.005397 | | 1 2 | 8 1 | 29 | | 0.005818 | | 2 1 | 5 3 | 19 | | 0.009431 | | 4 3 | 1 1 | 35 | | 0.005397 | | 4 3 | 2 1 | 36 | | 0.005818 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.483240 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.483240 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.483240 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.483240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.002944 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4204 % Double Excitation Contribution : 99.5796 % ||T1||/||T2|| : 0.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.013152 | | 2 1 | 1 3 | 15 | | 0.031024 | | 2 1 | 2 3 | 16 | | -0.012991 | | 6 5 | 1 2 | 46 | | 0.051524 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.434123 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.818894 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.217143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.012967 Printed all double excitations greater than 0.199579 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= 0.324246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238503 6.489992 2 0.280025 7.619875 3 0.327840 8.920980 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= 0.327840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238330 6.485283 2 0.279857 7.615307 3 0.327666 8.916238 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= 0.327666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238339 6.485536 2 0.279866 7.615530 3 0.327674 8.916468 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.796942826799395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9902 % Double Excitation Contribution : 95.0098 % ||T1||/||T2|| : 0.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.076234 | | 6 5 | 1 2 | 46 | | -0.204592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731710 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.247974 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.545752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.044677 Printed all double excitations greater than 0.194946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.005375 | | 1 2 | 8 1 | 29 | | 0.005860 | | 2 1 | 5 3 | 19 | | 0.009428 | | 4 3 | 1 1 | 35 | | 0.005375 | | 4 3 | 2 1 | 36 | | 0.005860 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482667 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482667 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.482667 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.482667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.002946 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4436 % Double Excitation Contribution : 99.5564 % ||T1||/||T2|| : 0.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.013676 | | 2 1 | 1 3 | 15 | | 0.031370 | | 6 5 | 1 2 | 46 | | 0.053354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.431803 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.819245 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.218908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.013321 Printed all double excitations greater than 0.199556 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= 0.279866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240623 6.547686 2 0.282046 7.674871 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= 0.282046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240522 6.544948 2 0.281949 7.672210 Converged root to diff. 0.000098 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.842668465727670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1045 % Double Excitation Contribution : 94.8955 % ||T1||/||T2|| : 0.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.077144 | | 6 5 | 1 2 | 46 | | -0.206977 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731509 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.247173 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.545232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.045186 Printed all double excitations greater than 0.194829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.005369 | | 1 2 | 8 1 | 29 | | 0.005885 | | 2 1 | 5 3 | 19 | | 0.009429 | | 4 3 | 1 1 | 35 | | 0.005369 | | 4 3 | 2 1 | 36 | | 0.005885 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482316 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482316 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.482316 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.482316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.002949 Printed all double excitations greater than 0.199978 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242425 6.596729 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242341 6.594435 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.882275964244556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1972 % Double Excitation Contribution : 94.8028 % ||T1||/||T2|| : 0.2341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.077885 | | 6 5 | 1 2 | 46 | | -0.208883 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731378 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.246515 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.544760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.045595 Printed all double excitations greater than 0.194734 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.354818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1788237861 4.8660427486 2 0.2530785912 6.8866187803 3 0.2716046398 7.3907382055 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.945793219813638 @@ 2 2 -108.871538414687379 @@ 2 3 -108.853012366131694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6015 % Double Excitation Contribution (+/-): 1.6816 % / 96.7169 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.095527 | | 2 1 | 2 3 | 16 | | -0.032109 | | 6 5 | 1 2 | 46 | | -0.070624 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643963 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253560 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.646854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.025310 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6960 % Double Excitation Contribution (+/-): 33.4796 % / 56.8244 % ||T1||/||T2|| : 0.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.302395 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.248202 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.567808 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.600746 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.338030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.062277 Printed all double excitations greater than 0.190057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1406 % Double Excitation Contribution (+/-): 0.1260 % / 99.7334 % ||T1||/||T2|| : 0.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.020507 | | 1 2 | 8 1 | 29 | | 0.009000 | | 2 1 | 5 3 | 19 | | -0.018803 | | 4 3 | 1 1 | 35 | | 0.020507 | | 4 3 | 2 1 | 36 | | 0.009000 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.488724 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.488758 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.488729 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.488726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.007499 Printed all double excitations greater than 0.199859 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= 0.271605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182940 4.978051 2 0.257855 7.016589 3 0.275733 7.503070 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= 0.275733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182743 4.972686 2 0.257632 7.010527 3 0.275537 7.497733 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= 0.275537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182752 4.972941 2 0.257642 7.010788 3 0.275546 7.497988 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.849071011073420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5530 % Double Excitation Contribution (+/-): 1.7084 % / 96.7386 % ||T1||/||T2|| : 0.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.097183 | | 2 1 | 2 3 | 16 | | -0.032143 | | 6 5 | 1 2 | 46 | | -0.064559 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643864 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253300 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.646147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.024924 Printed all double excitations greater than 0.198441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1661 % Double Excitation Contribution (+/-): 33.2427 % / 56.5912 % ||T1||/||T2|| : 0.3364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.309589 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.249195 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.565855 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.598631 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.336490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.063769 Printed all double excitations greater than 0.189561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1418 % Double Excitation Contribution (+/-): 0.1257 % / 99.7325 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.020638 | | 1 2 | 8 1 | 29 | | 0.009018 | | 2 1 | 5 3 | 19 | | -0.018817 | | 4 3 | 1 1 | 35 | | 0.020638 | | 4 3 | 2 1 | 36 | | 0.009018 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.488506 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.488505 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.488506 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.488506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.007531 Printed all double excitations greater than 0.199858 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= 0.257642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183597 4.995923 2 0.258615 7.037264 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= 0.258615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183551 4.994678 2 0.258568 7.035995 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.866048942861809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5465 % Double Excitation Contribution (+/-): 1.7136 % / 96.7399 % ||T1||/||T2|| : 0.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.097560 | | 2 1 | 2 3 | 16 | | -0.032162 | | 6 5 | 1 2 | 46 | | -0.063442 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643835 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253281 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.646035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.024871 Printed all double excitations greater than 0.198448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2597 % Double Excitation Contribution (+/-): 33.1954 % / 56.5449 % ||T1||/||T2|| : 0.3381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.310996 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.249318 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.565462 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.598255 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.336246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.064062 Printed all double excitations greater than 0.189463 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186940 5.086896 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186791 5.082841 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186798 5.083019 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.937819486945543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5159 % Double Excitation Contribution (+/-): 1.7347 % / 96.7494 % ||T1||/||T2|| : 0.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.098872 | | 2 1 | 2 3 | 16 | | -0.032205 | | 6 5 | 1 2 | 46 | | -0.058708 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643780 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253067 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.645340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.024624 Printed all double excitations greater than 0.198478 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.395745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2348802737 6.3914173713 2 0.2765749581 7.5259874480 3 0.3242459227 8.8231803824 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.889736732170221 @@ 3 2 -108.848042047773546 @@ 3 3 -108.800371083135161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8117 % Double Excitation Contribution : 95.1883 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.074783 | | 7 5 | 1 2 | 46 | | -0.200812 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.249306 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731999 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.546531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.043871 Printed all double excitations greater than 0.195129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.005397 | | 1 3 | 8 1 | 32 | | 0.005818 | | 3 1 | 5 3 | 19 | | -0.009431 | | 4 2 | 1 1 | 22 | | -0.005397 | | 4 2 | 2 1 | 23 | | -0.005818 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.483240 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.483240 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.483240 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.483240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.002944 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4204 % Double Excitation Contribution : 99.5796 % ||T1||/||T2|| : 0.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.013152 | | 3 1 | 1 3 | 15 | | 0.031024 | | 3 1 | 2 3 | 16 | | -0.012991 | | 7 5 | 1 2 | 46 | | 0.051524 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.434123 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.217143 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.818894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.012967 Printed all double excitations greater than 0.199579 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= 0.324246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238503 6.489992 2 0.280025 7.619875 3 0.327840 8.920980 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= 0.327840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238330 6.485283 2 0.279857 7.615307 3 0.327666 8.916238 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= 0.327666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238339 6.485536 2 0.279866 7.615530 3 0.327674 8.916468 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.796942826776743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9902 % Double Excitation Contribution : 95.0098 % ||T1||/||T2|| : 0.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.076234 | | 7 5 | 1 2 | 46 | | -0.204592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.247974 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731710 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.545752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.044677 Printed all double excitations greater than 0.194946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.005375 | | 1 3 | 8 1 | 32 | | 0.005860 | | 3 1 | 5 3 | 19 | | -0.009428 | | 4 2 | 1 1 | 22 | | -0.005375 | | 4 2 | 2 1 | 23 | | -0.005860 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482667 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482667 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.482667 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.482667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.002946 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4436 % Double Excitation Contribution : 99.5564 % ||T1||/||T2|| : 0.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.013676 | | 3 1 | 1 3 | 15 | | 0.031370 | | 7 5 | 1 2 | 46 | | 0.053354 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.431803 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.218908 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.819245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.013321 Printed all double excitations greater than 0.199556 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= 0.279866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240623 6.547686 2 0.282046 7.674871 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= 0.282046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240522 6.544948 2 0.281949 7.672210 Converged root to diff. 0.000098 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.842668465728195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1045 % Double Excitation Contribution : 94.8955 % ||T1||/||T2|| : 0.2319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.077144 | | 7 5 | 1 2 | 46 | | -0.206977 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.247173 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731509 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.545232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.045186 Printed all double excitations greater than 0.194829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.005369 | | 1 3 | 8 1 | 32 | | 0.005885 | | 3 1 | 5 3 | 19 | | -0.009429 | | 4 2 | 1 1 | 22 | | -0.005369 | | 4 2 | 2 1 | 23 | | -0.005885 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482316 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482316 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.482316 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.482316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.002949 Printed all double excitations greater than 0.199978 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242425 6.596729 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242341 6.594435 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.882275964244556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1972 % Double Excitation Contribution : 94.8028 % ||T1||/||T2|| : 0.2341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.077885 | | 7 5 | 1 2 | 46 | | -0.208883 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.246515 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731378 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.544760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.045595 Printed all double excitations greater than 0.194734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.354818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1788234255 4.8660329379 2 0.2530787250 6.8866224216 3 0.2831894936 7.7059781150 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.945793580349715 @@ 3 2 -108.871538280873651 @@ 3 3 -108.841427512265881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6015 % Double Excitation Contribution (+/-): 1.6816 % / 96.7168 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.095523 | | 3 1 | 2 3 | 16 | | 0.032109 | | 7 5 | 1 2 | 46 | | 0.070627 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643968 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253564 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.646847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.025310 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6961 % Double Excitation Contribution (+/-): 33.4795 % / 56.8243 % ||T1||/||T2|| : 0.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.302395 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.600752 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.248196 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.567806 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.338024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.062277 Printed all double excitations greater than 0.190057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4589 % Double Excitation Contribution (+/-): 2.9846 % / 96.5565 % ||T1||/||T2|| : 0.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.014015 | | 3 1 | 1 3 | 15 | | -0.030358 | | 7 5 | 1 2 | 46 | | -0.053990 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 14 1 3 | 42 42 | (-) 8127 | -0.240741 | | 7 6 1 2 | 1 1 2 1 | 9 43 | (-) 8149 | 0.661226 | | 4 5 5 2 | 2 7 2 1 | 30 31 | (-) 11410 | -0.611905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.013548 Printed all double excitations greater than 0.199541 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 3 2.85854556D-01 1.67058951D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.18238711 2 0.25721651 3 0.28585456 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.670590D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. CC3 excitation energies with Omega= 0.283189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182388 4.963028 2 0.257217 6.999220 3 0.275179 7.488003 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= 0.275179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182770 4.973430 2 0.257658 7.011220 3 0.275563 7.498440 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= 0.275563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182752 4.972930 2 0.257635 7.010603 3 0.275544 7.497942 Converged root to diff. 0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.849072684642081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5550 % Double Excitation Contribution (+/-): 1.7090 % / 96.7360 % ||T1||/||T2|| : 0.1257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.097223 | | 3 1 | 2 3 | 16 | | 0.032153 | | 7 5 | 1 2 | 46 | | 0.064645 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643880 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253342 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.646164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.024940 Printed all double excitations greater than 0.198439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1545 % Double Excitation Contribution (+/-): 33.2521 % / 56.5935 % ||T1||/||T2|| : 0.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.309405 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.598714 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.249105 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.565936 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.336610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.063732 Printed all double excitations greater than 0.189574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1418 % Double Excitation Contribution (+/-): 0.1257 % / 99.7325 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | 0.020640 | | 1 3 | 8 1 | 32 | | 0.009017 | | 3 1 | 5 3 | 19 | | 0.018816 | | 4 2 | 1 1 | 22 | | -0.020641 | | 4 2 | 2 1 | 23 | | -0.009017 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.488520 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.488513 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.488521 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.488520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.007532 Printed all double excitations greater than 0.199858 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= 0.257635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183597 4.995928 2 0.258615 7.037262 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= 0.258615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183551 4.994674 2 0.258562 7.035838 Converged root to diff. 0.000052 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.866054705823046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5463 % Double Excitation Contribution (+/-): 1.7136 % / 96.7401 % ||T1||/||T2|| : 0.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.097555 | | 3 1 | 2 3 | 16 | | 0.032161 | | 7 5 | 1 2 | 46 | | 0.063437 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643836 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253274 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.646035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.024870 Printed all double excitations greater than 0.198448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2557 % Double Excitation Contribution (+/-): 33.1965 % / 56.5479 % ||T1||/||T2|| : 0.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.310937 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.598268 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.249315 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.565470 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.336274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.064049 Printed all double excitations greater than 0.189467 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186940 5.086896 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186791 5.082841 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186798 5.083019 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.937819487078812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5159 % Double Excitation Contribution (+/-): 1.7347 % / 96.7494 % ||T1||/||T2|| : 0.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.098872 | | 3 1 | 2 3 | 16 | | 0.032205 | | 7 5 | 1 2 | 46 | | 0.058708 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643780 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253067 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.645340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.024624 Printed all double excitations greater than 0.198478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 0.339494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2182473182 5.9388116296 2 0.2651036008 7.2138359381 3 0.2825676893 7.6890579576 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.906369687637834 @@ 4 2 -108.859513405035202 @@ 4 3 -108.842049316630238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009504 | | 3 2 | 5 1 | 14 | | 0.009504 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493677 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493677 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493677 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002688 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8188 % Double Excitation Contribution : 99.1812 % ||T1||/||T2|| : 0.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.059530 | | 2 3 | 2 1 | 18 | | -0.019626 | | 3 2 | 1 1 | 10 | | 0.059530 | | 3 2 | 2 1 | 11 | | -0.019626 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.300824 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.241875 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.587856 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.241875 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.587856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.018098 Printed all double excitations greater than 0.199179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3632 % Double Excitation Contribution : 99.6368 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.040272 | | 2 3 | 2 1 | 18 | | -0.012184 | | 3 2 | 1 1 | 10 | | 0.040272 | | 3 2 | 2 1 | 11 | | -0.012184 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.629954 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.279482 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.629954 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.279482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.012054 Printed all double excitations greater than 0.199636 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= 0.282568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220216 5.992375 2 0.267568 7.280897 3 0.284780 7.749246 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= 0.284780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220141 5.990329 2 0.267477 7.278416 3 0.284695 7.746932 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.839922477110150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009511 | | 3 2 | 5 1 | 14 | | 0.009511 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493677 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493677 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493677 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002690 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8650 % Double Excitation Contribution : 99.1350 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.061300 | | 2 3 | 2 1 | 18 | | -0.020003 | | 3 2 | 1 1 | 10 | | 0.061300 | | 3 2 | 2 1 | 11 | | -0.020003 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.298169 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.250347 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.584479 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.250347 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.584479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.018601 Printed all double excitations greater than 0.199133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3551 % Double Excitation Contribution : 99.6449 % ||T1||/||T2|| : 0.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.039842 | | 2 3 | 2 1 | 18 | | -0.011969 | | 3 2 | 1 1 | 10 | | 0.039842 | | 3 2 | 2 1 | 11 | | -0.011969 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.626601 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.288173 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.626601 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.288173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.011918 Printed all double excitations greater than 0.199645 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= 0.267477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220723 6.006165 2 0.268192 7.297880 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= 0.268192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220699 6.005512 2 0.268163 7.297087 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.856453968966875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009510 | | 3 2 | 5 1 | 14 | | 0.009510 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493677 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493677 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493677 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002690 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8790 % Double Excitation Contribution : 99.1210 % ||T1||/||T2|| : 0.0942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.061826 | | 2 3 | 2 1 | 18 | | -0.020119 | | 3 2 | 1 1 | 10 | | 0.061826 | | 3 2 | 2 1 | 11 | | -0.020119 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.297371 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.253032 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.583394 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.253032 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.583394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.018751 Printed all double excitations greater than 0.199119 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222256 6.047888 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222205 6.046516 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.902411617465205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009517 | | 3 2 | 5 1 | 14 | | 0.009517 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493678 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493678 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493678 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002692 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 0.352632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1409898643 3.8365293677 2 0.1941421257 5.2828759733 3 0.3028893845 8.2420394156 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.983627141564995 @@ 4 2 -108.930474880200023 @@ 4 3 -108.821727621351513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1878 % Double Excitation Contribution (+/-): 0.0600 % / 99.7522 % ||T1||/||T2|| : 0.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028301 | | 2 3 | 5 1 | 21 | | 0.009156 | | 3 2 | 1 1 | 10 | | 0.028301 | | 3 2 | 5 1 | 14 | | 0.009156 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.478799 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487542 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.478799 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.008667 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5157 % Double Excitation Contribution (+/-): 0.2008 % / 99.2835 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.049575 | | 3 2 | 1 1 | 10 | | -0.049575 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.457972 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.502981 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.457972 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.502981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.014362 Printed all double excitations greater than 0.199484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7280 % Double Excitation Contribution (+/-): 11.8352 % / 86.4368 % ||T1||/||T2|| : 0.1326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.086265 | | 2 3 | 2 1 | 18 | | 0.031174 | | 3 2 | 1 1 | 10 | | 0.086265 | | 3 2 | 2 1 | 11 | | -0.031174 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.362494 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.422899 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | -0.232272 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.205887 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.353509 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.422899 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.353508 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | 0.232271 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.205887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.026291 Printed all double excitations greater than 0.198264 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= 0.302889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142891 3.888264 2 0.196357 5.343151 3 0.305090 8.301909 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= 0.305090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142808 3.886006 2 0.196262 5.340569 3 0.304995 8.299331 Converged root to diff. 0.000095 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.819622193003440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1870 % Double Excitation Contribution (+/-): 0.0600 % / 99.7530 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028229 | | 2 3 | 5 1 | 21 | | 0.009166 | | 3 2 | 1 1 | 10 | | 0.028229 | | 3 2 | 5 1 | 14 | | 0.009166 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.478859 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487502 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.478859 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.008649 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5149 % Double Excitation Contribution (+/-): 0.1970 % / 99.2881 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.049532 | | 3 2 | 1 1 | 10 | | -0.049532 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.458908 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.502330 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.458908 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.502330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.014352 Printed all double excitations greater than 0.199484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8033 % Double Excitation Contribution (+/-): 11.8232 % / 86.3734 % ||T1||/||T2|| : 0.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.088284 | | 2 3 | 2 1 | 18 | | 0.031513 | | 3 2 | 1 1 | 10 | | 0.088284 | | 3 2 | 2 1 | 11 | | -0.031513 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.359180 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.422316 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | -0.232112 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.206197 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.355371 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.422316 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.355371 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | 0.232112 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.206197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.026858 Printed all double excitations greater than 0.198188 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= 0.196262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146711 3.992198 2 0.200779 5.463469 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= 0.200779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146554 3.987942 2 0.200601 5.458618 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= 0.200601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146560 3.988110 2 0.200608 5.458810 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.924009441735635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1857 % Double Excitation Contribution (+/-): 0.0597 % / 99.7547 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028103 | | 2 3 | 5 1 | 21 | | 0.009180 | | 3 2 | 1 1 | 10 | | 0.028103 | | 3 2 | 5 1 | 14 | | 0.009180 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.479187 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487240 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.479187 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.008618 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5139 % Double Excitation Contribution (+/-): 0.1892 % / 99.2969 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.049470 | | 3 2 | 1 1 | 10 | | -0.049470 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.460850 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.500964 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.460850 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.500964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.014337 Printed all double excitations greater than 0.199485 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148384 4.037742 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148324 4.036090 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.976293435321850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1852 % Double Excitation Contribution (+/-): 0.0596 % / 99.7552 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.028051 | | 2 3 | 5 1 | 21 | | 0.009186 | | 3 2 | 1 1 | 10 | | 0.028051 | | 3 2 | 5 1 | 14 | | 0.009186 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.479265 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487178 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.479265 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.008606 Printed all double excitations greater than 0.199815 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.551771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0752114842 -2.0466085930 2 0.0668767964 1.8198102009 3 0.3101268493 8.4389808509 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.199828490063041 @@ 5 2 -109.057740209507116 @@ 5 3 -108.814490156556289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -2.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3012 % Double Excitation Contribution : 3.6988 % ||T1||/||T2|| : 5.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.685794 | | 7 3 | 1 1 | 51 | | -0.685794 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.053631 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.047615 | | 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.053631 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.047615 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.056645 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.056645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8335 % Double Excitation Contribution : 3.1665 % ||T1||/||T2|| : 5.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.695143 | | 7 3 | 1 1 | 51 | | 0.695143 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.074490 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.074490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3829 % Double Excitation Contribution : 6.6171 % ||T1||/||T2|| : 3.7566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946429 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | 1202 | 0.065658 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.105229 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.062993 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.062993 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.061914 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.061914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193270 Printed all double excitations greater than 0.051447 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065517 1.782801 2 0.107722 2.931263 3 0.346089 9.417557 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050975 1.387102 2 0.103027 2.803514 3 0.341133 9.282698 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053077 1.444287 2 0.103697 2.821729 3 0.341823 9.301465 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052787 1.436410 2 0.103604 2.819216 3 0.341729 9.298924 Converged root to diff. 0.000093 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.782887832504940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6885 % Double Excitation Contribution : 3.3115 % ||T1||/||T2|| : 5.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.233226 | | 6 2 | 1 1 | 43 | | -0.668603 | | 7 3 | 1 1 | 51 | | -0.668603 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.036781 | | 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.036781 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061071 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6324 % Double Excitation Contribution : 3.3676 % ||T1||/||T2|| : 5.3567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.694082 | | 7 3 | 1 1 | 51 | | 0.694082 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.074724 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.074724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8244 % Double Excitation Contribution : 7.1756 % ||T1||/||T2|| : 3.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.923717 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | 1202 | 0.060272 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.113952 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.064594 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.064594 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.069907 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.069907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192691 Printed all double excitations greater than 0.053575 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125188 3.406529 2 0.129100 3.512978 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119502 3.251811 2 0.126873 3.452393 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120013 3.265725 2 0.127069 3.457715 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119974 3.264661 2 0.127052 3.457257 Converged root to diff. 0.000017 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.997565135295616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6261 % Double Excitation Contribution : 3.3739 % ||T1||/||T2|| : 5.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.365989 | | 6 2 | 1 1 | 43 | | -0.637995 | | 7 3 | 1 1 | 51 | | -0.637995 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.037976 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061640 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4002 % Double Excitation Contribution : 3.5998 % ||T1||/||T2|| : 5.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.692953 | | 7 3 | 1 1 | 51 | | 0.692953 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.074471 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.074471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037946 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121580 3.308347 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121218 3.298508 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121289 3.300446 Converged root to diff. -0.000071 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.003327831695344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6214 % Double Excitation Contribution : 3.3786 % ||T1||/||T2|| : 5.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.368797 | | 6 2 | 1 1 | 43 | | -0.637178 | | 7 3 | 1 1 | 51 | | -0.637178 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.038263 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061619 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036762 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.207015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0104736578 0.2850027277 2 0.0630226848 1.7149344909 3 0.1931653671 5.2562970192 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.114143348038283 @@ 5 2 -109.061594321052738 @@ 5 3 -108.931451638821557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1424 % / 0.4865 % ||T1||/||T2|| : 12.5701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.692250 | | 7 3 | 1 1 | 51 | | 0.692250 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004206 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005473 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009769 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005886 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005283 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009769 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005886 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005283 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004206 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005473 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009830 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006491 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003801 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003271 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006511 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004087 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010918 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005383 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004360 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003788 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006491 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004087 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003788 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005383 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004360 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004555 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009830 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009274 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004296 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003737 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003626 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010918 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003801 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003271 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006511 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004411 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004411 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003658 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003602 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012750 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007491 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004336 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012750 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004336 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003771 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006357 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003576 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003564 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003643 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009060 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003774 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003771 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007732 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006029 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005126 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004545 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013615 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003346 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013154 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004893 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008277 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004545 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004931 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013154 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012750 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004336 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003658 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003602 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012750 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007491 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004336 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006357 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003576 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003564 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003643 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009060 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003771 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003774 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003771 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013154 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007732 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006029 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005126 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008277 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013154 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004893 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004545 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004545 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013615 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003346 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004931 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009274 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004296 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003737 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004555 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4177 % Double Excitation Contribution (+/-): 0.0956 % / 0.4867 % ||T1||/||T2|| : 13.0663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.701687 | | 7 3 | 1 1 | 51 | | -0.701687 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003864 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | 0.003478 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008621 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004842 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005742 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008621 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004842 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005742 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003864 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003478 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.006349 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.005064 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005992 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012679 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005075 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003883 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003138 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005345 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003978 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003576 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008789 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004221 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005301 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003361 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004907 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005248 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004213 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005992 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003978 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003361 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003576 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004221 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005301 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005248 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006029 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006349 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012679 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005075 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004907 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004213 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005064 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008789 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003883 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003138 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005345 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003912 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003912 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003079 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003079 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003580 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003351 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012471 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007318 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004302 | | 6 2 1 1 | 8 3 2 3 | 16 17 | (-) 7700 | -0.003073 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004825 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003654 | | 5 2 2 1 | 4 3 1 2 | 28 10 | (-) 7327 | -0.003156 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003947 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003820 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007709 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003536 | | 6 1 1 2 | 8 3 2 1 | 16 24 | (-) 8085 | 0.003078 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003434 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004875 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003244 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003262 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004082 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004506 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003772 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007367 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012211 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003064 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012798 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004806 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003439 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004162 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.004000 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004722 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003580 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003351 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012471 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007318 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004302 | | 7 3 1 1 | 8 3 2 3 | 16 17 | (-) 10615 | 0.003073 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004825 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003654 | | 5 3 3 1 | 1 3 1 2 | 28 10 | (-) 10242 | 0.003156 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003947 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003820 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007709 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003536 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003439 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004162 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.004000 | | 7 1 1 3 | 2 3 2 1 | 10 27 | (-) 11159 | -0.003078 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003434 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004875 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003772 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003244 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003262 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004082 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012798 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004806 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004506 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.007367 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012211 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003064 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004722 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.006004 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006459 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008609 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004899 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005884 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007159 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003665 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.006004 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006459 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006029 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008609 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003665 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004899 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005884 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.003052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1243 % Double Excitation Contribution (+/-): 0.1219 % / 0.7539 % ||T1||/||T2|| : 10.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.964991 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.023297 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.023297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018716 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010463 0.284722 2 0.063894 1.738645 3 0.193590 5.267865 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010464 0.284746 2 0.063868 1.737949 3 0.193578 5.267519 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.931039248132308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3715 % Double Excitation Contribution (+/-): 0.1422 % / 0.4863 % ||T1||/||T2|| : 12.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.692159 | | 7 3 | 1 1 | 51 | | 0.692159 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004210 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005478 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009787 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005900 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005280 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009787 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005900 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005280 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004210 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005478 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009821 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006471 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003797 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003270 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006515 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004086 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010909 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005380 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004352 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003788 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006471 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004086 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003788 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005380 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004352 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004549 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009821 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009259 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004291 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003735 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003624 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010909 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003797 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003270 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006515 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004413 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004413 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003653 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003600 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012745 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007490 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004335 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012745 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004335 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003774 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006362 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003575 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003563 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003640 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009063 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003771 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003774 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007717 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006020 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005125 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004544 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013621 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003346 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013150 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004892 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008273 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004544 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004931 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013150 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012745 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004335 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003653 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003600 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012745 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007490 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004335 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006362 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003575 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003563 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003640 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009063 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003774 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003771 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003774 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013150 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007717 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006020 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005125 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008273 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013150 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004892 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004544 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004544 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013621 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003346 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004931 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009259 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004291 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003735 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004549 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4172 % Double Excitation Contribution (+/-): 0.0953 % / 0.4875 % ||T1||/||T2|| : 13.0611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.701668 | | 7 3 | 1 1 | 51 | | -0.701668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003871 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | 0.003476 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008661 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004858 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005748 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008661 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004858 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005748 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003871 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003476 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.006524 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.005138 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005945 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012681 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005073 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003882 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003139 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005347 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003978 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003558 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008774 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004219 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005300 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003361 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004906 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005245 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004211 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005945 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003978 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003361 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003558 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004219 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005300 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005245 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005992 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006524 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012681 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005073 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004906 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004211 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005138 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008774 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003882 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003139 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005347 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003916 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003916 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003079 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003079 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003581 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003352 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012472 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007319 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004302 | | 6 2 1 1 | 8 3 2 3 | 16 17 | (-) 7700 | -0.003074 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004827 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003651 | | 5 2 2 1 | 4 3 1 2 | 28 10 | (-) 7327 | -0.003152 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003948 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003820 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007712 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003541 | | 6 1 1 2 | 8 3 2 1 | 16 24 | (-) 8085 | 0.003079 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003449 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004884 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003245 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003263 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004083 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004506 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003777 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007314 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012206 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003063 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012799 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004808 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003440 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004163 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003999 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004723 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003581 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003352 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012472 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007319 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004302 | | 7 3 1 1 | 8 3 2 3 | 16 17 | (-) 10615 | 0.003074 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004827 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003651 | | 5 3 3 1 | 1 3 1 2 | 28 10 | (-) 10242 | 0.003152 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003948 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003820 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007712 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003541 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003440 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004163 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003999 | | 7 1 1 3 | 2 3 2 1 | 10 27 | (-) 11159 | -0.003079 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003449 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004884 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003777 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003245 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003263 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004083 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012799 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004808 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004506 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.007314 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012206 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003063 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004723 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.006005 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006460 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008607 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004898 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005885 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007161 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003662 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.006005 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006460 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005992 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008607 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003662 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004898 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005885 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1218 % / 0.7543 % ||T1||/||T2|| : 10.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.964897 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.023332 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.023332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010386 0.282631 2 0.071052 1.933429 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.071052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010382 0.282519 2 0.070702 1.923904 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010382 0.282509 2 0.070719 1.924369 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.053897753404343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3749 % Double Excitation Contribution (+/-): 0.1406 % / 0.4845 % ||T1||/||T2|| : 12.6082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.691371 | | 7 3 | 1 1 | 51 | | 0.691371 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004255 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005519 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009939 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005976 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005266 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009939 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005976 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005266 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004255 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005519 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009799 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006244 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003772 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003271 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006549 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004078 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010884 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005366 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004285 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003797 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006244 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004078 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003797 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005366 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004285 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004518 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009799 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009140 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004260 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003721 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003615 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010884 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003772 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003271 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006549 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004442 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004442 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003621 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003575 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012702 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007466 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004327 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012702 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004327 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003798 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006410 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003556 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003532 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003618 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009088 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003754 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003798 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007587 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005958 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005111 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004536 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013505 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003320 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013108 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004882 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008244 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004536 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004923 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013108 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012702 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004327 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003621 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003575 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012702 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007466 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004327 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006410 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003556 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003532 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003618 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009088 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003798 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003754 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003798 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013108 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007587 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005958 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005111 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008244 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013108 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004882 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004536 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004536 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013505 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003320 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004923 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009140 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004260 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003721 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004518 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4130 % Double Excitation Contribution (+/-): 0.0931 % / 0.4939 % ||T1||/||T2|| : 13.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.701508 | | 7 3 | 1 1 | 51 | | -0.701508 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003939 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | 0.003456 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008968 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004981 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005799 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008968 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004981 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005799 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003939 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003456 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007875 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.005703 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005493 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012719 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005059 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003879 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003144 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005357 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003976 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003413 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008677 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004203 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005290 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003359 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004896 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005238 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004197 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005493 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003976 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003359 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003413 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004203 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005290 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005238 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005678 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007875 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012719 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005059 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004896 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004197 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005703 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008677 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003879 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003144 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005357 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003943 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003943 | | 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003079 | | 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003079 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003588 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003354 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012470 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007327 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004305 | | 6 2 1 1 | 8 3 2 3 | 16 17 | (-) 7700 | -0.003081 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004833 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003620 | | 5 2 2 1 | 4 3 1 2 | 28 10 | (-) 7327 | -0.003118 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003957 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003822 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007730 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003572 | | 6 1 1 2 | 8 3 2 1 | 16 24 | (-) 8085 | 0.003077 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003549 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004951 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003243 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003266 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004085 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004509 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003824 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006854 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012248 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003071 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012791 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004818 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003446 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004167 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003987 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004735 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003588 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003354 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012470 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007327 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004305 | | 7 3 1 1 | 8 3 2 3 | 16 17 | (-) 10615 | 0.003081 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004833 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003620 | | 5 3 3 1 | 1 3 1 2 | 28 10 | (-) 10242 | 0.003118 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003957 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003822 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007730 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003572 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003446 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004167 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003987 | | 7 1 1 3 | 2 3 2 1 | 10 27 | (-) 11159 | -0.003077 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003549 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004951 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003824 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003243 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003266 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004085 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012791 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004818 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004509 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006854 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012248 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003071 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004735 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.006012 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006467 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008590 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004887 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005888 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007164 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003640 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.006012 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006467 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005678 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008590 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003640 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004887 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005888 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003065 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.010382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010379 0.282436 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.114237666279664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.1398 % / 0.4835 % ||T1||/||T2|| : 12.6264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.691056 | | 7 3 | 1 1 | 51 | | 0.691056 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004274 | | 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005529 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009996 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006006 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005261 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009996 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006006 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005261 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004274 | | 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005529 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009780 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006144 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003763 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003270 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006560 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004075 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010865 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005354 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004259 | | 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003799 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006144 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004075 | | 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003799 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005354 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004259 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004502 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009780 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009084 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004244 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003714 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003609 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010865 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003763 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003270 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006560 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004454 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004454 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003608 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003564 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012683 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007456 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004323 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012683 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004323 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003806 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006425 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003547 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003521 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003610 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009094 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003746 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003806 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007529 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005932 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005100 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004533 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013449 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003308 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013090 | | 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004877 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008230 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004533 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004919 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013090 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012683 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004323 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003608 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003564 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012683 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007456 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004323 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006425 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003547 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003521 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003610 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009094 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003806 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003746 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003806 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013090 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007529 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005932 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005100 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008230 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013090 | | 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004877 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004533 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004533 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013449 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003308 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004919 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009084 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004244 | | 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003714 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004502 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003158 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1070516707 2.9130241430 2 0.2042191163 5.5570848359 3 0.4559221452 12.4062726619 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017565335136027 @@ 6 2 -108.920397889612090 @@ 6 3 -108.668694860720493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5404 % Double Excitation Contribution : 3.4596 % ||T1||/||T2|| : 5.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.978305 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058936 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058531 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4976 % Double Excitation Contribution : 3.5024 % ||T1||/||T2|| : 5.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.974986 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056657 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051009 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.049005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7190 % Double Excitation Contribution : 65.2810 % ||T1||/||T2|| : 0.7293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.573001 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603083 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.252542 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.183360 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.368895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.117846 Printed all double excitations greater than 0.161593 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115540 3.144010 2 0.211813 5.763723 3 0.460256 12.524210 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115042 3.130463 2 0.211360 5.751399 3 0.459993 12.517048 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115071 3.131244 2 0.211386 5.752110 3 0.460013 12.517590 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.664604032319247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3779 % Double Excitation Contribution : 3.6221 % ||T1||/||T2|| : 5.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.977451 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.060376 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.064191 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043002 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.038542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4541 % Double Excitation Contribution : 3.5459 % ||T1||/||T2|| : 5.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.974649 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056349 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051649 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.048584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7086 % Double Excitation Contribution : 64.2914 % ||T1||/||T2|| : 0.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.580851 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598008 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.247700 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.181639 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.368699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.119513 Printed all double excitations greater than 0.160364 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136647 3.718351 2 0.231766 6.306664 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135282 3.681206 2 0.230431 6.270358 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135369 3.683568 2 0.230516 6.272663 Converged root to diff. -0.000085 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.894100872503927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9072 % Double Excitation Contribution : 4.0928 % ||T1||/||T2|| : 4.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.974872 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063793 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.078102 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.041660 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.043149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3291 % Double Excitation Contribution : 3.6709 % ||T1||/||T2|| : 5.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.973602 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055304 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052858 | | 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.047256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141303 3.845063 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140961 3.835739 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140980 3.836254 Converged root to diff. -0.000019 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.983637244302145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7636 % Double Excitation Contribution : 4.2364 % ||T1||/||T2|| : 4.7545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.974047 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064669 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.081853 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.044484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041165 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.541348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0753487044 2.0503425460 2 0.1722606484 4.6874506867 3 0.4797056244 13.0534540527 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.049268301452770 @@ 6 2 -108.952356357526924 @@ 6 3 -108.644911381504130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0938 % Double Excitation Contribution (+/-): 0.1777 % / 0.7285 % ||T1||/||T2|| : 10.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.983000 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026058 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.021375 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.019742 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.1185 % / 0.7739 % ||T1||/||T2|| : 10.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.978704 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029476 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.028057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4482 % Double Excitation Contribution (+/-): 8.0197 % / 75.5321 % ||T1||/||T2|| : 0.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.144177 | | 6 1 | 1 2 | 9 | | -0.360935 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.640955 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.218018 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.503434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.081113 Printed all double excitations greater than 0.182813 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081713 2.223535 2 0.177904 4.841024 3 0.485076 13.199588 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081204 2.209670 2 0.177452 4.828710 3 0.484636 13.187629 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081244 2.210775 2 0.177488 4.829693 3 0.484679 13.188782 Converged root to diff. -0.000042 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.639938166126456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.1731 % / 0.7443 % ||T1||/||T2|| : 10.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.982694 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025659 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.022726 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.020666 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1054 % Double Excitation Contribution (+/-): 0.1169 % / 0.7776 % ||T1||/||T2|| : 10.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.978492 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029315 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.027927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5735 % Double Excitation Contribution (+/-): 7.4194 % / 73.0070 % ||T1||/||T2|| : 0.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.145538 | | 6 1 | 1 2 | 9 | | -0.403146 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.622205 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.209040 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.507071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.088484 Printed all double excitations greater than 0.179362 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102012 2.775887 2 0.196935 5.358862 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101052 2.749755 2 0.196005 5.333573 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101097 2.751000 2 0.196049 5.334758 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.928568263232222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1579 % / 0.8047 % ||T1||/||T2|| : 10.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981527 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024131 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026972 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023612 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1117 % / 0.7907 % ||T1||/||T2|| : 10.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.977690 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028559 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.027288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105458 2.869646 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105275 2.864680 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105283 2.864889 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.019334287205169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0277 % Double Excitation Contribution (+/-): 0.1547 % / 0.8176 % ||T1||/||T2|| : 10.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.981246 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023775 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.027747 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024183 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019721 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1070516707 2.9130241430 2 0.2042191163 5.5570848359 3 0.4559221452 12.4062726619 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017565335136027 @@ 7 2 -108.920397889612090 @@ 7 3 -108.668694860720493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5404 % Double Excitation Contribution : 3.4596 % ||T1||/||T2|| : 5.2826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.978305 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058936 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058531 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4976 % Double Excitation Contribution : 3.5024 % ||T1||/||T2|| : 5.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.974986 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056657 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051009 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.049005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7190 % Double Excitation Contribution : 65.2810 % ||T1||/||T2|| : 0.7293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.573001 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.252542 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603083 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.183360 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.368895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.117846 Printed all double excitations greater than 0.161593 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115540 3.144010 2 0.211813 5.763723 3 0.460256 12.524210 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115042 3.130463 2 0.211360 5.751399 3 0.459993 12.517048 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115071 3.131244 2 0.211386 5.752110 3 0.460013 12.517590 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.664604032319247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3779 % Double Excitation Contribution : 3.6221 % ||T1||/||T2|| : 5.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.977451 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.060376 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.064191 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043002 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.038542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4541 % Double Excitation Contribution : 3.5459 % ||T1||/||T2|| : 5.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.974649 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056349 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051649 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.048584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7086 % Double Excitation Contribution : 64.2914 % ||T1||/||T2|| : 0.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.580851 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.247700 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598008 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.181639 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.368699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.119513 Printed all double excitations greater than 0.160364 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136647 3.718351 2 0.231766 6.306664 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135282 3.681206 2 0.230431 6.270358 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135369 3.683568 2 0.230516 6.272663 Converged root to diff. -0.000085 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.894100872503927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9072 % Double Excitation Contribution : 4.0928 % ||T1||/||T2|| : 4.8408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.974872 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063793 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.078102 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.041660 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.043149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3291 % Double Excitation Contribution : 3.6709 % ||T1||/||T2|| : 5.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.973602 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055304 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052858 | | 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.047256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141303 3.845063 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140961 3.835739 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140980 3.836254 Converged root to diff. -0.000019 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.983637244302145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7636 % Double Excitation Contribution : 4.2364 % ||T1||/||T2|| : 4.7545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.974047 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064669 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.081853 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041165 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.541348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0753487044 2.0503425460 2 0.1722606484 4.6874506867 3 0.4797056244 13.0534540527 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.049268301452770 @@ 7 2 -108.952356357526924 @@ 7 3 -108.644911381504130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0938 % Double Excitation Contribution (+/-): 0.1777 % / 0.7285 % ||T1||/||T2|| : 10.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.983000 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026058 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.021375 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.019742 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.1185 % / 0.7739 % ||T1||/||T2|| : 10.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.978704 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029476 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.028057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4482 % Double Excitation Contribution (+/-): 8.0197 % / 75.5321 % ||T1||/||T2|| : 0.4437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.144177 | | 7 1 | 1 2 | 9 | | -0.360935 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.218018 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.640955 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.503434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.081113 Printed all double excitations greater than 0.182813 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081713 2.223535 2 0.177904 4.841024 3 0.485076 13.199588 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081204 2.209670 2 0.177452 4.828710 3 0.484636 13.187629 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081244 2.210775 2 0.177488 4.829693 3 0.484679 13.188782 Converged root to diff. -0.000042 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.639938166126456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.1731 % / 0.7443 % ||T1||/||T2|| : 10.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.982694 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025659 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.022726 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.020666 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1054 % Double Excitation Contribution (+/-): 0.1169 % / 0.7776 % ||T1||/||T2|| : 10.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.978492 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029315 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.027927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5735 % Double Excitation Contribution (+/-): 7.4194 % / 73.0070 % ||T1||/||T2|| : 0.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.145538 | | 7 1 | 1 2 | 9 | | -0.403146 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.209040 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.622205 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.507071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.088484 Printed all double excitations greater than 0.179362 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102012 2.775887 2 0.196935 5.358862 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101052 2.749755 2 0.196005 5.333573 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101097 2.751000 2 0.196049 5.334758 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.928568263232222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0374 % Double Excitation Contribution (+/-): 0.1579 % / 0.8047 % ||T1||/||T2|| : 10.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981527 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024131 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026972 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023612 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1117 % / 0.7907 % ||T1||/||T2|| : 10.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.977690 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028559 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.027288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105458 2.869646 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105275 2.864680 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105283 2.864889 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.019334287205169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0277 % Double Excitation Contribution (+/-): 0.1547 % / 0.8176 % ||T1||/||T2|| : 10.0920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.981246 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023775 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.027747 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024183 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019721 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.786348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0552216363 -1.5026571634 2 -0.0166970851 -0.4543507974 3 0.6898257433 18.7711133380 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.179838642231402 @@ 8 2 -109.141314090967740 @@ 8 3 -108.434791262612947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -1.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4918 % Double Excitation Contribution : 2.5082 % ||T1||/||T2|| : 6.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697647 | | 7 2 | 1 1 | 10 | | -0.697647 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.033507 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.033507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : -0.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5524 % Double Excitation Contribution : 3.4476 % ||T1||/||T2|| : 5.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.694541 | | 7 2 | 1 1 | 10 | | 0.694541 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072161 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9330 % Double Excitation Contribution : 98.0670 % ||T1||/||T2|| : 0.1404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | -0.082476 | | 7 2 | 2 1 | 11 | | -0.082476 | | 8 1 | 1 3 | 7 | | -0.068442 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.670136 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.670136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.027807 Printed all double excitations greater than 0.198058 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.689826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.005601 -0.152414 2 0.027032 0.735566 3 0.707710 19.257770 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.013236 -0.360175 2 0.020252 0.551076 3 0.704761 19.177529 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.704761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.011937 -0.324833 2 0.021403 0.582411 3 0.705255 19.190977 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.705255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.012152 -0.330684 2 0.021212 0.577221 3 0.705174 19.188753 Converged root to diff. 0.000082 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.419443271868232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8486 % Double Excitation Contribution : 2.1514 % ||T1||/||T2|| : 6.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.698731 | | 7 2 | 1 1 | 10 | | -0.698731 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.005887 | | 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | -0.006499 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.005887 | | 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | 0.006499 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.008279 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.008279 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011514 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011992 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007917 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009749 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007140 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009749 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013303 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.011978 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011992 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007140 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009749 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007917 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009749 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013303 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011514 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.011978 | | 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.005976 | | 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.005976 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006464 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006464 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022883 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008158 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022883 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008158 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.005868 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009251 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007946 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.007302 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007512 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.014236 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006412 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.008013 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008655 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024075 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006412 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.008013 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008655 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008633 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024075 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022883 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008158 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022883 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008158 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.005868 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009251 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007946 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.007302 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007512 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.014236 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006412 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006412 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.008013 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.008013 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024075 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024075 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008655 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008655 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008633 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011992 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.023271 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007483 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009749 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009871 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006701 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007144 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011454 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.006626 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015843 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006267 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.006975 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.022494 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.026133 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013303 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007569 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016308 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006283 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009749 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009707 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.005882 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011454 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.006626 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.023271 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007483 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011992 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009749 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.022494 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009749 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.006975 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006701 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007569 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016308 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006283 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015843 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.026133 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013303 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006267 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009871 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007144 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009707 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.005882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.005867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8028 % Double Excitation Contribution : 3.1972 % ||T1||/||T2|| : 5.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.695302 | | 7 2 | 1 1 | 10 | | 0.695302 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073447 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6029 % Double Excitation Contribution : 97.3971 % ||T1||/||T2|| : 0.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | -0.099632 | | 7 2 | 2 1 | 11 | | -0.099632 | | 8 1 | 1 3 | 7 | | -0.070219 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.662737 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.662737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.032267 Printed all double excitations greater than 0.197380 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.021212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113545 3.089723 2 0.135688 3.692261 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103483 2.815926 2 0.126282 3.436308 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104387 2.840507 2 0.127125 3.459243 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104307 2.838327 2 0.127050 3.457203 Converged root to diff. 0.000075 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.997567147082364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7590 % Double Excitation Contribution : 2.2410 % ||T1||/||T2|| : 6.6048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697361 | | 7 2 | 1 1 | 10 | | -0.697361 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006682 | | 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | -0.006618 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006682 | | 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | 0.006618 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009304 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009304 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013356 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012529 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024161 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.007935 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008902 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.009990 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.007327 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.009990 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.007327 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.019325 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.010640 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008902 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013876 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014700 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012529 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.019325 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.010640 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008902 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024161 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.007935 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008902 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013876 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013356 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014700 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006716 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006716 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023906 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008406 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023906 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008406 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.006164 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009670 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007489 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006711 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007864 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015059 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.009643 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007270 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007270 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006634 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007894 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008928 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025081 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006634 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007894 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008928 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008996 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025081 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023906 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008406 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023906 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008406 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.006164 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009670 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007489 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006711 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007864 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015059 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006634 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.009643 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006634 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007894 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007270 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007894 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007270 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025081 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025081 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008928 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008928 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008996 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012529 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007732 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008902 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010137 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006763 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007178 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006971 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017420 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006138 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007413 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.015856 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013876 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007705 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018764 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006143 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.006112 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.008234 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008902 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.010166 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006420 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006971 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007732 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012529 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008902 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.008234 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008902 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007413 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006763 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007705 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018764 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006143 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017420 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.015856 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013876 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006138 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010137 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007178 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.010166 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006420 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.006112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.005988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4005 % Double Excitation Contribution : 3.5995 % ||T1||/||T2|| : 5.1751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.692953 | | 7 2 | 1 1 | 10 | | 0.692953 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.074468 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.074468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037945 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106439 2.896342 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106246 2.891093 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106263 2.891559 Converged root to diff. -0.000017 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.018354176092757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7430 % Double Excitation Contribution : 2.2570 % ||T1||/||T2|| : 6.5807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.697275 | | 7 2 | 1 1 | 10 | | -0.697275 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006703 | | 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | -0.006615 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006703 | | 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | 0.006615 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009325 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009325 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013385 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012534 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024710 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.008143 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008890 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.010133 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.007387 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.010133 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.007387 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.019770 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.010830 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008890 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013881 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014747 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012534 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.019770 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.010830 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008890 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024710 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.008143 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008890 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013881 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013385 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014747 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006722 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006722 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023917 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008409 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023917 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008409 | | 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.006168 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009675 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007474 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006693 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007867 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015070 | | 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.009721 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007300 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007300 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006636 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007889 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008932 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025092 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006636 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007889 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008932 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.009000 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025092 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023917 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008409 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023917 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008409 | | 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.006168 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009675 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007474 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006693 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007867 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015070 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006636 | | 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.009721 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006636 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007889 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007300 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007889 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007300 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025092 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025092 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008932 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008932 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.009000 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012534 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.008288 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008890 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010136 | | 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006762 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007176 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006871 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017437 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006132 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007416 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.015648 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013881 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007704 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018799 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006137 | | 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.006115 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.008427 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008890 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.010172 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006427 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006871 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.008288 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012534 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008890 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.008427 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008890 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007416 | | 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006762 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007704 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018799 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006137 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017437 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.015648 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013881 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006132 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010136 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007176 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.010172 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006427 | | 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.006115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.006009 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.718837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0025656509 -0.0698149126 2 0.0317314001 0.8634553200 3 0.5888764898 16.0241444158 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.127182656792272 @@ 8 2 -109.092885605769197 @@ 8 3 -108.535740516094862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4115 % Double Excitation Contribution (+/-): 0.1189 % / 0.4695 % ||T1||/||T2|| : 12.9975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.702661 | | 7 2 | 1 1 | 10 | | 0.702661 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003446 | | 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003528 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003446 | | 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003528 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005327 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005327 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006924 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.003490 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005886 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003680 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005886 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003680 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005643 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003236 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008541 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005643 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.003490 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006924 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003236 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003099 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003099 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003738 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003738 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012282 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004248 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003452 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003270 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007178 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004729 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003820 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003360 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003832 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003748 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007482 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003205 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004195 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003285 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.011183 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011409 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003249 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003366 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004099 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.004052 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003216 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005793 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004684 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003210 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004033 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004453 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004569 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012647 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003452 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003270 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007178 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012282 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004248 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004729 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003820 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003360 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003832 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003748 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007482 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003205 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003210 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004195 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003249 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003366 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.004052 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003285 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004033 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004099 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005793 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004684 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012647 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004453 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.011183 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011409 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003216 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004569 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005880 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006316 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004177 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.005061 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004255 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005279 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003711 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004631 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003434 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005021 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003794 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003073 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012269 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009828 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007032 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003959 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008775 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003191 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003338 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005218 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003271 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004631 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003434 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008541 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004177 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005880 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006316 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.005061 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012269 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003794 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003073 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003959 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008775 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003191 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005021 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009828 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007032 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003338 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004255 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005279 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003711 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005218 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9930 % Double Excitation Contribution (+/-): 0.1323 % / 0.8747 % ||T1||/||T2|| : 9.9149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.702189 | | 7 2 | 1 1 | 10 | | -0.702189 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.038968 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.038968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7451 % Double Excitation Contribution (+/-): 0.8148 % / 97.4401 % ||T1||/||T2|| : 0.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 8 1 | 1 3 | 7 | | -0.120525 | | 8 1 | 3 3 | 9 | | -0.028145 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.680730 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.680730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.026421 Printed all double excitations greater than 0.198247 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024422 0.664569 2 0.057485 1.564246 3 0.599681 16.318146 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022635 0.615921 2 0.055752 1.517088 3 0.598847 16.295467 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022767 0.619511 2 0.055881 1.520592 3 0.598911 16.297189 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.525706321793464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4249 % Double Excitation Contribution (+/-): 0.1096 % / 0.4655 % ||T1||/||T2|| : 13.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.702393 | | 7 2 | 1 1 | 10 | | 0.702393 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003573 | | 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003530 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003573 | | 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003530 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005470 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005470 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007093 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006869 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004101 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006869 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004101 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008119 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003425 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007645 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008119 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007093 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003425 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003090 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003090 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003791 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003791 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012382 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004272 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003509 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003312 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007240 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004770 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003771 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003295 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003878 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003783 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007574 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003340 | | 6 4 1 2 | 8 3 2 1 | 16 24 | (-) 3717 | 0.003066 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004448 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003475 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.009848 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011765 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003243 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003396 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004126 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.004040 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005836 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004735 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003232 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004056 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004477 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004632 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012734 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003509 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003312 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007240 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012382 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004272 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004770 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003771 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003295 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003878 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003783 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007574 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003340 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003232 | | 7 1 1 2 | 2 6 2 1 | 10 27 | (-) 6791 | 0.003066 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004448 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003243 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003396 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.004040 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003475 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004056 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004126 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005836 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004735 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012734 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004477 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.009848 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011765 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004632 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005935 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006382 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004989 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004256 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005304 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003716 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004297 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005155 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003844 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003097 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009697 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008473 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007093 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003972 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008933 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003162 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003352 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005269 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003317 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004297 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007645 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005935 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006382 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004989 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009697 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003844 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003097 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003972 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008933 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003162 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005155 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008473 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007093 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003352 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004256 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005304 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003716 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005269 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9969 % Double Excitation Contribution (+/-): 0.1229 % / 0.8802 % ||T1||/||T2|| : 9.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.701936 | | 7 2 | 1 1 | 10 | | -0.701936 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.038825 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.038825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8208 % Double Excitation Contribution (+/-): 0.8158 % / 97.3634 % ||T1||/||T2|| : 0.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 8 1 | 1 3 | 7 | | -0.123092 | | 8 1 | 3 3 | 9 | | -0.028453 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.679985 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.679985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.026988 Printed all double excitations greater than 0.198171 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071444 1.944100 2 0.104489 2.843279 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068972 1.876815 2 0.101933 2.773740 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069108 1.880537 2 0.102077 2.777651 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069101 1.880336 2 0.102069 2.777446 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.022547756297641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4139 % Double Excitation Contribution (+/-): 0.0936 % / 0.4924 % ||T1||/||T2|| : 13.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.701548 | | 7 2 | 1 1 | 10 | | 0.701548 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003924 | | 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003461 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003924 | | 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003461 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005789 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005789 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007311 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003836 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008899 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004954 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008899 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004954 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012430 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004234 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003766 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005756 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012430 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004234 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003836 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007311 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003766 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003080 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003080 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003938 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003938 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012472 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004305 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003587 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003354 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007326 | | 6 3 1 1 | 8 3 2 3 | 16 17 | (-) 3332 | -0.003080 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004832 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003629 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003127 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003955 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003822 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007726 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003564 | | 6 4 1 2 | 8 3 2 1 | 16 24 | (-) 3717 | 0.003077 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003528 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004937 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003813 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006963 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012243 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003070 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003245 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003445 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004166 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003990 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005887 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004816 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003265 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004085 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004508 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004732 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012795 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003587 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003354 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007326 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012472 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004305 | | 7 2 1 1 | 8 3 2 3 | 16 17 | (-) 6247 | -0.003080 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004832 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003629 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003127 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003955 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003822 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007726 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003564 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003265 | | 7 1 1 2 | 2 6 2 1 | 10 27 | (-) 6791 | 0.003077 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003528 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004937 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003245 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003445 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003990 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003813 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004085 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004166 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005887 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004816 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012795 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004508 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006963 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012243 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003070 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004732 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.006011 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006465 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003725 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004889 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004207 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005292 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003705 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003448 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005298 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003881 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003143 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004870 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005598 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007164 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003977 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009044 | | 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003065 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003360 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005355 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003359 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003448 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005756 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003725 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.006011 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006465 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004889 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004870 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003881 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003143 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003977 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009044 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003065 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005298 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005598 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007164 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003360 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004207 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005292 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003705 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005355 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.003062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9837 % Double Excitation Contribution (+/-): 0.1071 % / 0.9092 % ||T1||/||T2|| : 9.8690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.701181 | | 7 2 | 1 1 | 10 | | -0.701181 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037610 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020162 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.069101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070794 1.926403 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070712 1.924161 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.053905379398927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4129 % Double Excitation Contribution (+/-): 0.0931 % / 0.4940 % ||T1||/||T2|| : 13.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.701507 | | 7 2 | 1 1 | 10 | | 0.701507 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003938 | | 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003456 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003938 | | 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003456 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005799 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005799 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007313 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003996 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008972 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004987 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008972 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004987 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012570 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004298 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003775 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005684 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012570 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004298 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003996 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007313 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003775 | | 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003079 | | 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003079 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003944 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003944 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012471 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004305 | | 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003588 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003353 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007327 | | 6 3 1 1 | 8 3 2 3 | 16 17 | (-) 3332 | -0.003081 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004834 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003624 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003121 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003958 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003822 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007731 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003570 | | 6 4 1 2 | 8 3 2 1 | 16 24 | (-) 3717 | 0.003076 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003557 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004954 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003822 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006858 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012243 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003069 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003245 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003447 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004167 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003987 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005889 | | 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004818 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003266 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004085 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004509 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004736 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012793 | | 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003588 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003353 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007327 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012471 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004305 | | 7 2 1 1 | 8 3 2 3 | 16 17 | (-) 6247 | -0.003081 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004834 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003624 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003121 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003958 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003822 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007731 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003570 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003266 | | 7 1 1 2 | 2 6 2 1 | 10 27 | (-) 6791 | 0.003076 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003557 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004954 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003245 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003447 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003987 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003822 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004085 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004167 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005889 | | 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004818 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012793 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004509 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006858 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012243 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003069 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004736 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.006012 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006467 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003908 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004887 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004204 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005290 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003704 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003409 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005299 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003878 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003146 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004692 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005499 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007165 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003977 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009040 | | 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003359 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005358 | | 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003358 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003409 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005684 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003908 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.006012 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006467 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004887 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004692 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003878 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003146 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003977 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009040 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005299 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005499 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007165 | | 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003359 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004204 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005290 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003704 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005358 | | 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003065 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4784651770 Total MP2 energy: -109.2333108623 Total CC2 energy: -109.3158971027 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5514589 | 15.00596 | 121031.243 | 75.94 | | ^1Ag | 2 | 0.6144032 | 16.71876 | 134845.915 | 55.87 | | ^1Ag | 3 | 0.6415476 | 17.45740 | 140803.413 | 80.51 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5074701 | 13.80896 | 111376.814 | 93.33 | | ^3Ag | 2 | 0.6191337 | 16.84749 | 135884.141 | 95.73 | | ^3Ag | 3 | 0.6618446 | 18.00971 | 145258.100 | 69.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4513321 | 12.28137 | 99055.956 | 70.21 | | ^1B3u | 2 | 0.6746514 | 18.35820 | 148068.868 | 92.16 | | ^1B3u | 3 | 0.7236441 | 19.69136 | 158821.517 | 76.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4096975 | 11.14844 | 89918.214 | 92.66 | | ^3B3u | 2 | 0.6546966 | 17.81520 | 143689.302 | 97.37 | | ^3B3u | 3 | 0.6998454 | 19.04376 | 153598.306 | 86.47 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4513331 | 12.28140 | 99056.174 | 70.21 | | ^1B2u | 2 | 0.6746516 | 18.35821 | 148068.920 | 92.16 | | ^1B2u | 3 | 0.7236428 | 19.69132 | 158821.242 | 76.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4096969 | 11.14842 | 89918.067 | 92.66 | | ^3B2u | 2 | 0.6546965 | 17.81520 | 143689.266 | 97.37 | | ^3B2u | 3 | 0.6998436 | 19.04371 | 153597.905 | 86.47 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6525502 | 17.75680 | 143218.220 | 28.06 | | ^1B1g | 2 | 0.6608328 | 17.98218 | 145036.039 | 27.41 | | ^1B1g | 3 | 0.7437468 | 20.23838 | 163233.561 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6597738 | 17.95336 | 144803.606 | 59.60 | | ^3B1g | 2 | 0.6622053 | 18.01952 | 145337.267 | 62.33 | | ^3B1g | 3 | 0.7441764 | 20.25007 | 163327.843 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3194053 | 8.69146 | 70101.362 | 96.36 | | ^1B1u | 2 | 0.3522816 | 9.58607 | 77316.874 | 94.75 | | ^1B1u | 3 | 0.4158422 | 11.31564 | 91266.808 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1852181 | 5.04004 | 40650.674 | 99.17 | | ^3B1u | 2 | 0.2392381 | 6.51000 | 52506.683 | 99.14 | | ^3B1u | 3 | 0.3178814 | 8.64999 | 69766.894 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2717001 | 7.39334 | 59631.283 | 93.09 | | ^1B2g | 2 | 0.4056834 | 11.03921 | 89037.220 | 96.62 | | ^1B2g | 3 | 0.6147499 | 16.72820 | 134922.016 | 77.74 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2366440 | 6.43941 | 51937.360 | 98.10 | | ^3B2g | 2 | 0.3628476 | 9.87359 | 79635.850 | 99.01 | | ^3B2g | 3 | 0.6063992 | 16.50096 | 133089.244 | 94.75 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2717001 | 7.39334 | 59631.283 | 93.09 | | ^1B3g | 2 | 0.4056834 | 11.03921 | 89037.220 | 96.62 | | ^1B3g | 3 | 0.6147499 | 16.72820 | 134922.016 | 77.74 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2366440 | 6.43941 | 51937.360 | 98.10 | | ^3B3g | 2 | 0.3628476 | 9.87359 | 79635.850 | 99.01 | | ^3B3g | 3 | 0.6063992 | 16.50096 | 133089.244 | 94.75 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2856148 | 7.77197 | 62685.194 | 97.02 | | ^1Au | 2 | 0.3194054 | 8.69146 | 70101.386 | 96.36 | | ^1Au | 3 | 0.8753250 | 23.81881 | 192111.639 | 87.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2392356 | 6.50993 | 52506.155 | 99.14 | | ^3Au | 2 | 0.2812962 | 7.65446 | 61737.387 | 98.87 | | ^3Au | 3 | 0.8736651 | 23.77364 | 191747.317 | 96.38 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7644381772 2 ^1Ag -108.7014939020 3 ^1Ag -108.6743495426 1 ^3Ag -108.8084269951 2 ^3Ag -108.6967633948 3 ^3Ag -108.6540524960 1 ^1B3u -108.8645649533 2 ^1B3u -108.6412456937 3 ^1B3u -108.5922530193 1 ^3B3u -108.9061995700 2 ^3B3u -108.6612004625 3 ^3B3u -108.6160517189 1 ^1B2u -108.8645639631 2 ^1B2u -108.6412454546 3 ^1B2u -108.5922542724 1 ^3B2u -108.9062002401 2 ^3B2u -108.6612006300 3 ^3B2u -108.6160535478 1 ^1B1g -108.6633468709 2 ^1B1g -108.6550642778 3 ^1B1g -108.5721502657 1 ^3B1g -108.6561233215 2 ^3B1g -108.6536917855 3 ^3B1g -108.5717206874 1 ^1B1u -108.9964917925 2 ^1B1u -108.9636154986 3 ^1B1u -108.9000549222 1 ^3B1u -109.1306790003 2 ^3B1u -109.0766590520 3 ^3B1u -108.9980157404 1 ^1B2g -109.0441969856 2 ^1B2g -108.9102136738 3 ^1B2g -108.7011471581 1 ^3B2g -109.0792530741 2 ^3B2g -108.9530494680 3 ^3B2g -108.7094978817 1 ^1B3g -109.0441969856 2 ^1B3g -108.9102136738 3 ^1B3g -108.7011471581 1 ^3B3g -109.0792530741 2 ^3B3g -108.9530494680 3 ^3B3g -108.7094978817 1 ^1Au -109.0302823412 2 ^1Au -108.9964916821 3 ^1Au -108.4405720596 1 ^3Au -109.0766614574 2 ^3Au -109.0346008659 3 ^3Au -108.4422320330 Total SCF energy: -108.4784651770 Total RSTAR energy: -109.3158971027 Total CCSD energy: -109.0462072615 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1936062 | 5.26829 | 42491.646 | 0.92 | | ^1Ag | 2 | 0.3584276 | 9.75331 | 78665.765 | 0.75 | | ^1Ag | 3 | 0.3856346 | 10.49365 | 84637.006 | 2.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3377804 | 9.19147 | 74134.234 | 3.22 | | ^3Ag | 2 | 0.3904978 | 10.62599 | 85704.362 | 5.45 | | ^3Ag | 3 | 0.5053406 | 13.75102 | 110909.441 | 94.64 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3091966 | 8.41367 | 67860.817 | 10.01 | | ^1B3u | 2 | 0.3412236 | 9.28517 | 74889.915 | 0.02 | | ^1B3u | 3 | 0.3957445 | 10.76876 | 86855.882 | 3.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2583340 | 7.02963 | 56697.760 | 1.51 | | ^3B3u | 2 | 0.3264608 | 8.88345 | 71649.865 | 27.92 | | ^3B3u | 3 | 0.3548178 | 9.65508 | 77873.512 | 4.42 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3091966 | 8.41367 | 67860.806 | 10.01 | | ^1B2u | 2 | 0.3412236 | 9.28517 | 74889.916 | 0.02 | | ^1B2u | 3 | 0.3957445 | 10.76876 | 86855.887 | 3.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2583340 | 7.02963 | 56697.760 | 1.51 | | ^3B2u | 2 | 0.3264608 | 8.88345 | 71649.865 | 27.92 | | ^3B2u | 3 | 0.3548179 | 9.65509 | 77873.532 | 4.42 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2620449 | 7.13060 | 57512.210 | 0.02 | | ^1B1g | 2 | 0.3224791 | 8.77510 | 70775.983 | 2.23 | | ^1B1g | 3 | 0.3394939 | 9.23810 | 74510.290 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1949786 | 5.30564 | 42792.851 | 0.16 | | ^3B1g | 2 | 0.2570930 | 6.99586 | 56425.391 | 0.54 | | ^3B1g | 3 | 0.3526323 | 9.59561 | 77393.839 | 4.56 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1789285 | 4.86889 | 39270.274 | 94.12 | | ^1B1u | 2 | 0.2436831 | 6.63096 | 53482.265 | 94.51 | | ^1B1u | 3 | 0.5517713 | 15.01446 | 121099.801 | 88.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | -0.0105492 | -0.28706 | -2315.288 | 99.46 | | ^3B1u | 2 | 0.0853140 | 2.32151 | 18724.257 | 99.30 | | ^3B1u | 3 | 0.2070148 | 5.63316 | 45434.492 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1703239 | 4.63475 | 37381.777 | 94.46 | | ^1B2g | 2 | 0.2686200 | 7.30952 | 58955.271 | 95.57 | | ^1B2g | 3 | 0.5234577 | 14.24401 | 114885.687 | 55.10 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1214422 | 3.30461 | 26653.474 | 98.91 | | ^3B2g | 2 | 0.2190320 | 5.96016 | 48071.969 | 99.02 | | ^3B2g | 3 | 0.5413478 | 14.73082 | 118812.105 | 90.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1703239 | 4.63475 | 37381.777 | 94.46 | | ^1B3g | 2 | 0.2686200 | 7.30952 | 58955.271 | 95.57 | | ^1B3g | 3 | 0.5234577 | 14.24401 | 114885.687 | 55.10 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1214422 | 3.30461 | 26653.474 | 98.91 | | ^3B3g | 2 | 0.2190320 | 5.96016 | 48071.969 | 99.02 | | ^3B3g | 3 | 0.5413478 | 14.73082 | 118812.105 | 90.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1547581 | 4.21118 | 33965.475 | 95.99 | | ^1Au | 2 | 0.1789285 | 4.86889 | 39270.273 | 94.12 | | ^1Au | 3 | 0.7863475 | 21.39760 | 172583.329 | 71.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0853141 | 2.32151 | 18724.270 | 99.30 | | ^3Au | 2 | 0.1286663 | 3.50119 | 28238.987 | 98.86 | | ^3Au | 3 | 0.7188365 | 19.56054 | 157766.381 | 4.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8526010746 2 ^1Ag -108.6877796579 3 ^1Ag -108.6605726845 1 ^3Ag -108.7084268343 2 ^3Ag -108.6557094539 3 ^3Ag -108.5408666623 1 ^1B3u -108.7370106276 2 ^1B3u -108.7049836995 3 ^1B3u -108.6504627396 1 ^3B3u -108.7878732559 2 ^3B3u -108.7197464511 3 ^3B3u -108.6913894305 1 ^1B2u -108.7370106774 2 ^1B2u -108.7049836951 3 ^1B2u -108.6504627185 1 ^3B2u -108.7878732560 2 ^3B2u -108.7197464513 3 ^3B2u -108.6913893369 1 ^1B1g -108.7841623496 2 ^1B1g -108.7237281534 3 ^1B1g -108.7067133957 1 ^3B1g -108.8512286832 2 ^3B1g -108.7891142625 3 ^3B1g -108.6935749808 1 ^1B1u -108.8672787242 2 ^1B1u -108.8025241293 3 ^1B1u -108.4944359654 1 ^3B1u -109.0567564890 2 ^3B1u -108.9608932686 3 ^3B1u -108.8391924804 1 ^1B2g -108.8758833528 2 ^1B2g -108.7775872794 3 ^1B2g -108.5227495526 1 ^3B2g -108.9247650993 2 ^3B2g -108.8271752532 3 ^3B2g -108.5048594747 1 ^1B3g -108.8758833528 2 ^1B3g -108.7775872794 3 ^1B3g -108.5227495526 1 ^3B3g -108.9247650993 2 ^3B3g -108.8271752532 3 ^3B3g -108.5048594747 1 ^1Au -108.8914491702 2 ^1Au -108.8672787298 3 ^1Au -108.2598597502 1 ^3Au -108.9608932106 2 ^3Au -108.9175409684 3 ^3Au -108.3273707325 Total SCF energy: -108.4784651770 Total RSTAR energy: -109.0462072615 Total CC3 energy: -109.1246170059 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1432789 | 3.89882 | 31446.075 | 0.71 | | ^1Ag | 2 | 0.2222056 | 6.04652 | 48768.488 | 0.02 | | ^1Ag | 3 | 0.2681691 | 7.29725 | 58856.311 | 1.61 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1483257 | 4.03615 | 32553.738 | 0.19 | | ^3Ag | 2 | 0.2569343 | 6.99154 | 56390.552 | 2.48 | | ^3Ag | 3 | 0.3289770 | 8.95192 | 72202.108 | 4.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2423410 | 6.59444 | 53187.710 | 5.20 | | ^1B3u | 2 | 0.2819485 | 7.67221 | 61880.551 | 0.02 | | ^1B3u | 3 | 0.3276742 | 8.91647 | 71916.169 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1867975 | 5.08302 | 40997.316 | 1.52 | | ^3B3u | 2 | 0.2585681 | 7.03599 | 56749.130 | 10.26 | | ^3B3u | 3 | 0.2755460 | 7.49799 | 60475.355 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2423410 | 6.59444 | 53187.710 | 5.20 | | ^1B2u | 2 | 0.2819485 | 7.67221 | 61880.551 | 0.02 | | ^1B2u | 3 | 0.3276742 | 8.91647 | 71916.169 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1867975 | 5.08302 | 40997.316 | 1.52 | | ^3B2u | 2 | 0.2585623 | 7.03584 | 56747.865 | 10.26 | | ^3B2u | 3 | 0.2755443 | 7.49794 | 60474.988 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2222054 | 6.04652 | 48768.445 | 0.02 | | ^1B1g | 2 | 0.2681630 | 7.29709 | 58854.983 | 0.88 | | ^1B1g | 3 | 0.2846945 | 7.74693 | 62483.226 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1483236 | 4.03609 | 32553.261 | 0.19 | | ^3B1g | 2 | 0.2006076 | 5.45881 | 44028.271 | 0.51 | | ^3B1g | 3 | 0.3049948 | 8.29933 | 66938.624 | 1.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1212892 | 3.30045 | 26619.897 | 96.62 | | ^1B1u | 2 | 0.1270519 | 3.45726 | 27884.662 | 96.40 | | ^1B1u | 3 | 0.3417292 | 9.29892 | 75000.884 | 92.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0103793 | 0.28244 | 2278.002 | 99.38 | | ^3B1u | 2 | 0.0707193 | 1.92437 | 15521.082 | 99.41 | | ^3B1u | 3 | 0.1935778 | 5.26752 | 42485.407 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1409798 | 3.83625 | 30941.481 | 95.76 | | ^1B2g | 2 | 0.2305161 | 6.27266 | 50592.443 | 96.33 | | ^1B2g | 3 | 0.4600130 | 12.51759 | 100961.177 | 35.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1052827 | 2.86489 | 23106.886 | 99.03 | | ^3B2g | 2 | 0.1960487 | 5.33476 | 43027.725 | 99.10 | | ^3B2g | 3 | 0.4846788 | 13.18878 | 106374.709 | 19.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1409798 | 3.83625 | 30941.481 | 95.76 | | ^1B3g | 2 | 0.2305161 | 6.27266 | 50592.443 | 96.33 | | ^1B3g | 3 | 0.4600130 | 12.51759 | 100961.177 | 35.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1052827 | 2.86489 | 23106.886 | 99.03 | | ^3B3g | 2 | 0.1960487 | 5.33476 | 43027.725 | 99.10 | | ^3B3g | 3 | 0.4846788 | 13.18878 | 106374.709 | 19.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1062628 | 2.89156 | 23321.995 | 97.74 | | ^1Au | 2 | 0.1270499 | 3.45720 | 27884.221 | 96.40 | | ^1Au | 3 | 0.7051737 | 19.18875 | 154767.744 | 2.60 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0707116 | 1.92416 | 15519.408 | 99.41 | | ^3Au | 2 | 0.1020692 | 2.77745 | 22401.611 | 98.98 | | ^3Au | 3 | 0.5989107 | 16.29719 | 131445.700 | 1.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9813381443 2 ^1Ag -108.9024114244 3 ^1Ag -108.8564479191 1 ^3Ag -108.9762912625 2 ^3Ag -108.8676827443 3 ^3Ag -108.7956399919 1 ^1B3u -108.8822759642 2 ^1B3u -108.8426684657 3 ^1B3u -108.7969428268 1 ^3B3u -108.9378194869 2 ^3B3u -108.8660489429 3 ^3B3u -108.8490710111 1 ^1B2u -108.8822759642 2 ^1B2u -108.8426684657 3 ^1B2u -108.7969428268 1 ^3B2u -108.9378194871 2 ^3B2u -108.8660547058 3 ^3B2u -108.8490726846 1 ^1B1g -108.9024116175 2 ^1B1g -108.8564539690 3 ^1B1g -108.8399224771 1 ^3B1g -108.9762934353 2 ^3B1g -108.9240094417 3 ^3B1g -108.8196221930 1 ^1B1u -109.0033278317 2 ^1B1u -108.9975651353 3 ^1B1u -108.7828878325 1 ^3B1u -109.1142376663 2 ^3B1u -109.0538977534 3 ^3B1u -108.9310392481 1 ^1B2g -108.9836372443 2 ^1B2g -108.8941008725 3 ^1B2g -108.6646040323 1 ^3B2g -109.0193342872 2 ^3B2g -108.9285682632 3 ^3B2g -108.6399381661 1 ^1B3g -108.9836372443 2 ^1B3g -108.8941008725 3 ^1B3g -108.6646040323 1 ^3B3g -109.0193342872 2 ^3B3g -108.9285682632 3 ^3B3g -108.6399381661 1 ^1Au -109.0183541761 2 ^1Au -108.9975671471 3 ^1Au -108.4194432719 1 ^3Au -109.0539053794 2 ^3Au -109.0225477563 3 ^3Au -108.5257063218 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14017.559 3779.051 Date and time (Linux) : Wed Oct 9 10:01:36 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 53 minutes 38 seconds Total wall time used in DALTON: 1 hour 2 minutes 59 seconds Date and time (Linux) : Wed Oct 9 10:01:36 2019 Host name : nazare024.cluster