************************************************************************ *************** 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 09:25:25 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 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 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.05000000 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 1.0500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.646379 0.000000 1.000000 0.000000 IC 8.646379 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58449.79 MHz ( 1.949675 cm-1) @ Nuclear repulsion energy : 23.333333333333 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 -15.700898 -1.359121 -0.479771 Huckel EHT eigenvalues for symmetry : 2 -0.646007 Huckel EHT eigenvalues for symmetry : 3 -0.646007 Huckel EHT eigenvalues for symmetry : 5 -15.693417 -0.815719 -0.228674 Huckel EHT eigenvalues for symmetry : 6 -0.371393 Huckel EHT eigenvalues for symmetry : 7 -0.371393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:25:25 2019 Host name : nazare070.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 -Implicit frozen core calculation -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 -108.649643407 2.86D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008884 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.967418554 5.57D-01 -3.18D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.997611 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.979963579 1.09D-01 -1.25D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003531 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.980887878 2.32D-02 -9.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002853 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.980939679 3.41D-03 -5.18D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003037 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.980940910 2.94D-04 -1.23D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003022 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.980940915 2.36D-05 -5.94D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003025 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.980940916 3.19D-06 -5.01D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003025 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.980940916 4.83D-07 -1.08D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.980940915540 4.83D-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 -15.68767540 -1.46080606 -0.63184505 0.40084450 0.54216936 1.04824916 1.59719308 2.02882986 2.98993710 3.82320770 4.51768258 4.76842237 5.67126341 7.10980043 8.71338182 11.59045262 2 B3u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048 3.97149993 5.38392054 5.48400753 3 B2u -0.60715479 0.52906748 1.33008278 2.59373883 3.96396048 3.97149993 5.38392054 5.48400753 4 B1g 1.04824916 3.82320770 4.76842237 5 B1u -15.68440285 -0.78267084 0.41282392 0.72674530 1.04225365 1.50681863 1.86024779 2.25249830 4.53440790 4.90286040 4.92926129 5.27894179 6.28466603 10.68157868 12.10605390 20.82937910 6 B2g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831 4.84168229 6.12319584 6.80579712 7 B3g 0.15370713 0.70443558 1.92990585 3.11777563 4.43561831 4.84168229 6.12319584 6.80579712 8 Au 1.50681863 4.90286040 5.27894179 E(LUMO) : 0.15370713 au (symmetry 7) - E(HOMO) : -0.60715479 au (symmetry 2) ------------------------------------------ gap : 0.76086192 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.134 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.980940915540 @ Nuclear repulsion: 23.333333333333 @ Electronic energy: -132.314274248873 @ Final gradient norm: 0.000000482884 Date and time (Linux) : Wed Oct 9 09:25:25 2019 Host name : nazare070.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 0.7042 -0.0254 0.0111 0.0344 0.0464 -0.0000 -0.2475 2 N :s -0.0088 0.6001 0.2673 -0.1767 0.1310 -0.0000 -1.3401 3 N :s 0.0039 -0.0018 -0.0146 -0.5534 0.0424 0.0000 0.8148 4 N :s 0.0001 -0.1257 0.1928 2.1813 0.1053 0.0000 -1.3490 5 N :pz -0.0054 -0.3457 0.7021 -0.1480 -0.0580 -0.0000 0.2726 6 N :pz 0.0039 0.0637 -0.0596 -0.0681 -0.8673 0.0000 -0.8411 7 N :pz 0.0018 0.0950 -0.0867 -0.0838 1.3356 -0.0000 0.7949 8 N :dxx 0.0006 -0.0035 0.0026 -0.0588 -0.0083 0.0038 0.1037 9 N :dyy 0.0006 -0.0035 0.0026 -0.0588 -0.0083 -0.0038 0.1037 10 N :dzz 0.0010 0.0134 -0.0131 -0.0712 0.0336 0.0000 0.1184 11 N :dxx 0.0015 -0.0063 -0.0048 -0.4111 0.0458 -0.3049 0.8553 12 N :dyy 0.0015 -0.0063 -0.0048 -0.4111 0.0458 0.3049 0.8553 13 N :dzz 0.0011 0.0086 -0.0179 -0.4452 -0.0220 -0.0000 0.1995 14 N :fxxz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 0.0026 0.0367 15 N :fyyz -0.0002 -0.0002 -0.0005 -0.0040 0.0570 -0.0026 0.0367 16 N :fzzz -0.0001 -0.0042 0.0028 0.0062 0.0651 -0.0000 0.0606 Orbital 8 9 10 11 12 13 1 N :s 0.5382 -0.2130 -0.0000 -0.2734 -0.0000 0.3428 2 N :s 2.4533 -0.8893 -0.0000 -1.0681 -0.0000 1.0993 3 N :s -0.3935 -0.1319 0.0000 0.5864 0.0000 -0.5297 4 N :s -0.0359 0.6295 0.0000 -0.2138 -0.0000 -0.0372 5 N :pz 1.0278 2.4314 0.0000 0.5127 0.0000 0.1269 6 N :pz -1.8234 -3.7953 0.0000 -1.1335 -0.0000 -4.0377 7 N :pz 0.4564 -0.4986 -0.0000 0.3512 -0.0000 0.5449 8 N :dxx -0.0711 0.0152 0.0804 -0.1271 -0.4036 -0.0782 9 N :dyy -0.0711 0.0152 -0.0804 -0.1271 0.4036 -0.0782 10 N :dzz -0.0419 0.0130 0.0000 0.5703 0.0000 0.0138 11 N :dxx -0.2334 -0.1431 -0.0898 0.4364 0.1709 -0.1527 12 N :dyy -0.2334 -0.1431 0.0898 0.4364 -0.1709 -0.1527 13 N :dzz -0.9050 0.3524 -0.0000 -0.1646 0.0000 -0.1653 14 N :fxxz 0.1050 0.1829 -0.3018 0.1098 -0.0696 0.5747 15 N :fyyz 0.1050 0.1829 0.3018 0.1098 0.0696 0.5747 16 N :fzzz 0.1307 0.3466 -0.0000 0.1115 -0.0000 0.6746 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840 2 N :px -0.0193 -1.0385 0.4774 4.7430 0.0000 0.1716 -1.8645 3 N :px -0.0293 0.8201 -0.1593 0.4191 -0.0000 0.1839 0.2076 4 N :dxz -0.0192 0.0138 0.0046 0.0294 0.0000 -0.5094 0.6558 5 N :dxz -0.0385 0.0580 0.6434 0.0560 -0.0000 0.3151 -0.3781 6 N :fxxx 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990 7 N :fxyy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990 8 N :fxzz 0.0063 0.0707 -0.0160 -0.3718 -0.0000 0.2698 0.5481 Orbital 8 1 N :px -0.9062 2 N :px 4.3707 3 N :px -0.1401 4 N :dxz 0.2188 5 N :dxz -0.1168 6 N :fxxx -0.6868 7 N :fxyy -0.6868 8 N :fxzz -0.3953 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6305 -0.0793 0.0752 -3.0913 -0.0000 -0.4657 0.0840 2 N :py -0.0193 -1.0385 0.4774 4.7430 -0.0000 0.1716 -1.8645 3 N :py -0.0293 0.8201 -0.1593 0.4191 0.0000 0.1839 0.2076 4 N :dyz -0.0192 0.0138 0.0046 0.0294 -0.0000 -0.5094 0.6558 5 N :dyz -0.0385 0.0580 0.6434 0.0560 0.0000 0.3151 -0.3781 6 N :fxxy 0.0001 0.0737 -0.0264 -0.3312 0.4148 -0.0366 0.1990 7 N :fyyy 0.0001 0.0737 -0.0264 -0.3312 -0.1383 -0.0366 0.1990 8 N :fyzz 0.0063 0.0707 -0.0160 -0.3718 0.0000 0.2698 0.5481 Orbital 8 1 N :py -0.9062 2 N :py 4.3707 3 N :py -0.1401 4 N :dyz 0.2188 5 N :dyz -0.1168 6 N :fxxy -0.6868 7 N :fyyy -0.6868 8 N :fyzz -0.3953 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0075 -0.1609 0.8072 2 N :dxy 0.6099 0.1797 -0.3418 3 N :fxyz -0.0052 0.6035 0.1391 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7042 0.0023 -0.0404 -0.0058 0.0285 0.0000 0.0952 2 N :s -0.0106 0.6518 -0.4493 -0.0773 -0.3663 0.0000 0.7666 3 N :s 0.0035 0.0077 -0.1661 -0.9284 -0.3528 0.0000 -1.4470 4 N :s -0.0022 0.0259 -4.2586 13.4444 9.0207 0.0000 4.7009 5 N :pz -0.0045 0.3229 0.0119 -0.2730 0.7232 0.0000 0.8092 6 N :pz 0.0062 -0.0264 0.1263 -0.6769 -0.5064 -0.0000 0.7132 7 N :pz 0.0025 -0.0264 2.9786 -4.3856 -3.8961 -0.0000 -0.8099 8 N :dxx 0.0006 0.0022 -0.0240 -0.0909 -0.0443 0.0101 -0.1595 9 N :dyy 0.0006 0.0022 -0.0240 -0.0909 -0.0443 -0.0101 -0.1595 10 N :dzz 0.0012 -0.0011 -0.0111 -0.0664 0.0097 -0.0000 -0.1317 11 N :dxx 0.0014 0.0062 -0.0644 -0.7616 -0.4492 -0.4475 -1.0212 12 N :dyy 0.0014 0.0062 -0.0644 -0.7616 -0.4492 0.4475 -1.0212 13 N :dzz 0.0010 0.0000 -0.3059 -0.4739 0.2722 0.0000 -1.6013 14 N :fxxz -0.0002 0.0012 0.0112 0.0308 0.0087 0.0019 0.0301 15 N :fyyz -0.0002 0.0012 0.0112 0.0308 0.0087 -0.0019 0.0301 16 N :fzzz -0.0004 0.0012 0.0253 -0.0175 -0.0481 0.0000 0.0372 Orbital 8 9 10 11 12 1 N :s 0.3918 -0.0298 0.0000 -0.0198 -0.0000 2 N :s 2.0224 0.2232 0.0000 -0.0290 0.0000 3 N :s -0.5606 1.4031 0.0000 -0.0851 0.0000 4 N :s 8.3757 0.7828 0.0000 1.8613 0.0000 5 N :pz -1.0642 1.3628 0.0000 -1.5253 0.0000 6 N :pz -0.1192 -2.9340 -0.0000 1.6863 -0.0000 7 N :pz -2.9258 -1.5154 -0.0000 -0.1443 -0.0000 8 N :dxx -0.0568 0.2265 0.4195 0.0706 0.0366 9 N :dyy -0.0568 0.2265 -0.4195 0.0706 -0.0366 10 N :dzz -0.0762 0.1279 -0.0000 0.0068 0.0000 11 N :dxx -0.9179 0.3428 -0.2781 -0.3004 0.1402 12 N :dyy -0.9179 0.3428 0.2781 -0.3004 -0.1402 13 N :dzz 0.2068 1.5969 0.0000 -0.0642 0.0000 14 N :fxxz -0.0596 -0.0862 0.0500 0.2377 -0.4634 15 N :fyyz -0.0596 -0.0862 -0.0500 0.2377 0.4634 16 N :fzzz -0.0639 -0.2883 0.0000 -0.3018 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6717 0.2993 -0.6386 -3.2435 -0.0000 -0.3580 -1.9564 2 N :px -0.1262 0.9589 0.0610 5.3962 0.0000 0.1315 7.3248 3 N :px 0.4988 -1.7083 -0.8473 0.4147 0.0000 0.7892 -0.0571 4 N :dxz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941 5 N :dxz -0.0009 0.2027 1.6677 -0.6865 -0.0000 -1.3903 -0.8665 6 N :fxxx 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599 7 N :fxyy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599 8 N :fxzz 0.0107 -0.0900 -0.1159 -0.4028 -0.0000 0.5705 -0.7068 Orbital 8 1 N :px 0.9772 2 N :px -2.6417 3 N :px -0.4448 4 N :dxz 0.6533 5 N :dxz 1.2052 6 N :fxxx 0.2776 7 N :fxyy 0.2776 8 N :fxzz -0.6882 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6717 0.2993 -0.6386 -3.2435 0.0000 -0.3580 -1.9564 2 N :py -0.1262 0.9589 0.0610 5.3962 -0.0000 0.1315 7.3248 3 N :py 0.4988 -1.7083 -0.8473 0.4147 -0.0000 0.7892 -0.0571 4 N :dyz 0.0125 -0.0105 -0.0303 0.0048 0.0000 0.5953 0.2941 5 N :dyz -0.0009 0.2027 1.6677 -0.6865 0.0000 -1.3903 -0.8665 6 N :fxxy 0.0105 -0.0610 -0.0291 -0.3068 0.4539 0.0650 -0.8599 7 N :fyyy 0.0105 -0.0610 -0.0291 -0.3068 -0.1513 0.0650 -0.8599 8 N :fyzz 0.0107 -0.0900 -0.1159 -0.4028 0.0000 0.5705 -0.7068 Orbital 8 1 N :py 0.9772 2 N :py -2.6417 3 N :py -0.4448 4 N :dyz 0.6533 5 N :dyz 1.2052 6 N :fxxy 0.2776 7 N :fyyy 0.2776 8 N :fyzz -0.6882 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0203 -0.8390 -0.0733 2 N :dxy 0.8950 0.5563 -0.2803 3 N :fxyz -0.0038 -0.1001 0.9267 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:25:25 2019 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6877 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6844 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.3605620216602858 Iter. 1: Coupled cluster CC2 energy : -109.3602777462365481 Iter. 2: Coupled cluster CC2 energy : -109.3666646735822212 Iter. 3: Coupled cluster CC2 energy : -109.3677214548202841 Iter. 4: Coupled cluster CC2 energy : -109.3676498308691265 Iter. 5: Coupled cluster CC2 energy : -109.3676500271282066 Iter. 6: Coupled cluster CC2 energy : -109.3676522852023254 Iter. 7: Coupled cluster CC2 energy : -109.3676522161488691 Iter. 8: Coupled cluster CC2 energy : -109.3676521363236702 Iter. 9: Coupled cluster CC2 energy : -109.3676521284058509 CC2 energy converged to within 0.10D-07 is -109.367652128406 Final 2-norm of the CC vector function: 3.48698174D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9809409155 Total MP2 energy: -109.3605620217 Total CC2 energy: -109.3676521284 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6689013442 18.2017314764 2 0.7879423176 21.4410011396 3 0.8100095158 22.0414801493 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.698750784175644 @@ 1 2 -108.579709810802612 @@ 1 3 -108.557642612563413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5726 % Double Excitation Contribution : 5.4274 % ||T1||/||T2|| : 4.1743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.963389 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.102749 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.102749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3116 % Double Excitation Contribution : 3.6884 % ||T1||/||T2|| : 5.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.743307 | | 2 2 | 1 1 | 27 | | -0.368890 | | 3 3 | 1 1 | 34 | | -0.368890 | | 5 5 | 1 1 | 41 | | 0.365312 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.039773 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063559 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3652 % Double Excitation Contribution : 8.6348 % ||T1||/||T2|| : 3.2529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.475609 | | 5 5 | 1 1 | 41 | | 0.812412 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.131902 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.131902 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.081693 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.081693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191170 Printed all double excitations greater than 0.058770 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6242862286 16.9876924230 2 0.7476932216 20.3457675233 3 0.7814865262 21.2653301203 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.743365899821043 @@ 1 2 -108.619958906834981 @@ 1 3 -108.586165602169885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4081 % Double Excitation Contribution (+/-): 0.5496 % / 1.0423 % ||T1||/||T2|| : 7.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.966774 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.034689 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.034689 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.046844 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.046844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.025234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9388 % Double Excitation Contribution (+/-): 0.3354 % / 0.7258 % ||T1||/||T2|| : 9.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.711620 | | 2 2 | 1 1 | 27 | | -0.222833 | | 3 3 | 1 1 | 34 | | -0.222833 | | 5 5 | 1 1 | 41 | | -0.593261 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.021085 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.021085 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.023657 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.023657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8737 % Double Excitation Contribution (+/-): 0.4285 % / 0.6978 % ||T1||/||T2|| : 9.3695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.463938 | | 2 2 | 1 1 | 27 | | 0.611616 | | 3 3 | 1 1 | 34 | | 0.611616 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.022007 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.022007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021225 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179675759 14.0946147172 2 0.7145701969 19.4444441733 3 0.7566759998 20.5902013523 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.849684552465874 @@ 2 2 -108.653081931487534 @@ 2 3 -108.610976128631805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4954 % Double Excitation Contribution : 7.5046 % ||T1||/||T2|| : 3.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.947726 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.154582 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.123388 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.058450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9763 % Double Excitation Contribution : 3.0237 % ||T1||/||T2|| : 5.6632 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 | 15 | | 0.980283 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070315 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050269 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.038778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7532 % Double Excitation Contribution : 5.2468 % ||T1||/||T2|| : 4.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.968198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.051275 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.052966 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.094285 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045812 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4220550453 11.4847019967 2 0.6874335291 18.7060178790 3 0.7499535829 20.4072750852 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.945597083059866 @@ 2 2 -108.680218599311615 @@ 2 3 -108.617698545458182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4254 % Double Excitation Contribution (+/-): 0.4058 % / 1.1688 % ||T1||/||T2|| : 7.9062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.973219 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040597 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.040483 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.055017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.2983 % / 0.6232 % ||T1||/||T2|| : 10.3688 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 | 15 | | 0.948205 | | 2 1 | 1 2 | 8 | | 0.271008 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.020203 | | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023668 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.021125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2601 % Double Excitation Contribution (+/-): 0.5033 % / 1.2366 % ||T1||/||T2|| : 7.5149 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 | 15 | | 0.269162 | | 2 1 | 1 2 | 8 | | -0.948735 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.030949 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.033654 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.044154 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.045145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026381 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179675759 14.0946147172 2 0.7145701969 19.4444441733 3 0.7566759998 20.5902013523 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.849684552465874 @@ 3 2 -108.653081931487534 @@ 3 3 -108.610976128631791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4954 % Double Excitation Contribution : 7.5046 % ||T1||/||T2|| : 3.5107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.947726 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.123388 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.154582 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.058450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9763 % Double Excitation Contribution : 3.0237 % ||T1||/||T2|| : 5.6632 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 | 18 | | 0.980283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070315 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050269 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.038778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7532 % Double Excitation Contribution : 5.2468 % ||T1||/||T2|| : 4.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.968198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.051275 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.052966 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.094029 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045812 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4220550453 11.4847019967 2 0.6874335291 18.7060178790 3 0.7499535829 20.4072750852 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.945597083059880 @@ 3 2 -108.680218599311615 @@ 3 3 -108.617698545458168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4254 % Double Excitation Contribution (+/-): 0.4058 % / 1.1688 % ||T1||/||T2|| : 7.9062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.973219 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.055017 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040597 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.040483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.2983 % / 0.6232 % ||T1||/||T2|| : 10.3688 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 | 18 | | 0.948205 | | 3 1 | 1 2 | 8 | | 0.271008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.020203 | | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023668 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.021125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2601 % Double Excitation Contribution (+/-): 0.5033 % / 1.2366 % ||T1||/||T2|| : 7.5149 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 | 18 | | 0.269162 | | 3 1 | 1 2 | 8 | | -0.948735 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.030949 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.033654 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.045145 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.044154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 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 0.8117140380 22.0878625575 2 0.8163860282 22.2149938763 3 1.2061863729 32.8220008228 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.555938090373303 @@ 4 2 -108.551266100230052 @@ 4 3 -108.161465755467560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5511 % Double Excitation Contribution : 3.4489 % ||T1||/||T2|| : 5.2910 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 | 14 | | 0.693749 | | 3 2 | 1 1 | 7 | | 0.693765 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037654 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.045264 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.045263 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.037653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8398 % Double Excitation Contribution : 3.1602 % ||T1||/||T2|| : 5.5356 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 | 14 | | -0.694814 | | 3 2 | 1 1 | 7 | | 0.694836 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037845 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.040588 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.040587 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.037844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3375 % Double Excitation Contribution : 5.6625 % ||T1||/||T2|| : 4.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.970902 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.104976 | | 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | -0.050227 | | 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | -0.050227 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.089534 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.089534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047592 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 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 0.7992144313 21.7477309573 2 0.8169981523 22.2316506214 3 1.1992136415 32.6322631483 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.568437697068575 @@ 4 2 -108.550653976093884 @@ 4 3 -108.168438486919158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1188 % Double Excitation Contribution (+/-): 0.1860 % / 0.6953 % ||T1||/||T2|| : 10.6055 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 | 14 | | 0.702738 | | 3 2 | 1 1 | 7 | | 0.702732 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020237 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.020234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9932 % Double Excitation Contribution (+/-): 0.1925 % / 0.8143 % ||T1||/||T2|| : 9.9159 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 | 14 | | -0.702512 | | 3 2 | 1 1 | 7 | | 0.702529 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.022998 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.022996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4816 % Double Excitation Contribution (+/-): 0.4577 % / 1.0607 % ||T1||/||T2|| : 8.0536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.989567 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.033639 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.033640 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.044390 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.044390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024644 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3948335306 10.7439668999 2 0.5809895001 15.8095285101 3 0.6818221171 18.5533235920 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.972818597813770 @@ 5 2 -108.786662628271898 @@ 5 3 -108.685830011280217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7891 % Double Excitation Contribution : 2.2109 % ||T1||/||T2|| : 6.6506 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 | 29 | | -0.690161 | | 7 3 | 1 1 | 37 | | 0.690161 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.033083 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.033083 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033525 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.030314 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033525 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.030314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2920 % Double Excitation Contribution : 2.7080 % ||T1||/||T2|| : 5.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.247965 | | 6 2 | 1 1 | 29 | | 0.652455 | | 7 3 | 1 1 | 37 | | 0.652455 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.033604 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.033604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5637 % Double Excitation Contribution : 5.4363 % ||T1||/||T2|| : 4.1707 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 | | 0.965542 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.062241 | | 1 1 5 1 | 6 3 1 2 | 50 16 | 905 | 0.049270 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097653 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046632 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2942430481 8.0067606318 2 0.3360196576 9.1435600039 3 0.6530940109 17.7715920555 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.073409080349450 @@ 5 2 -109.031632470849701 @@ 5 3 -108.714558117518862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5133 % Double Excitation Contribution (+/-): 0.1553 % / 0.3314 % ||T1||/||T2|| : 14.2993 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 | 29 | | 0.686512 | | 7 3 | 1 1 | 37 | | 0.686512 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003595 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003595 | | 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.002832 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.002809 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003322 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004355 | | 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.002832 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004355 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.002809 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003322 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.004915 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003852 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009956 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005149 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003890 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.002812 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003211 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004759 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003396 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004557 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003632 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004531 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.002938 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012027 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003327 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003396 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.002938 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004557 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003632 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004531 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003105 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.002937 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003054 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003149 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009956 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010624 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005149 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003117 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003890 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008659 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003394 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003211 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004598 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003192 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012027 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004915 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003852 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003327 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004759 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.002812 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003753 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003925 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003753 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003925 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003635 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002990 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004133 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005459 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005459 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008911 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003226 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008911 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003226 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002978 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004271 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.002877 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003151 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003930 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003272 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005588 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003676 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008823 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005765 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003850 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006718 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008823 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007787 | | 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002967 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003676 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003900 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002929 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003635 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002990 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004133 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008911 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005459 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003226 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008911 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003226 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004271 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.002877 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002978 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003151 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005459 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008823 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003676 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003930 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005588 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007787 | | 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | 0.002967 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003676 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005765 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003850 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006718 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008823 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003272 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003900 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.002929 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003396 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003396 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003149 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010624 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003117 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008659 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003394 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004598 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003192 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003105 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.002937 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.002791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4863 % Double Excitation Contribution (+/-): 0.1248 % / 0.3889 % ||T1||/||T2|| : 13.9159 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 | 29 | | 0.690412 | | 7 3 | 1 1 | 37 | | -0.690412 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003453 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003453 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003465 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004619 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004619 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003465 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005032 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003887 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003101 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.012631 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003278 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003720 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003491 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.010354 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003868 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005163 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004546 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003612 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003572 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.002930 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004283 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003955 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004616 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003493 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012317 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003472 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003288 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003689 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003572 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.003493 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.002930 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004283 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003955 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004616 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003612 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003288 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003689 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009184 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003101 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006446 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.012631 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004268 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003278 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.010354 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003608 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003868 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005163 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003720 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012317 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.005032 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.003887 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003472 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004546 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003491 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003323 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003832 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003323 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003832 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003695 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003024 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004167 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005186 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008913 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003241 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004289 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003084 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004444 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003016 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003182 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.002872 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004082 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003234 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005726 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003700 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003611 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004751 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008489 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003012 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006526 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.002923 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.002952 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003959 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007245 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003802 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003844 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.002988 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003695 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003024 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004167 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004289 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.002872 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005186 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008913 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003241 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004444 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003016 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003084 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003182 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003802 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004082 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.002923 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005726 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004751 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003700 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003012 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003611 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.006526 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.002952 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.003959 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007245 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.008489 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003234 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003844 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | 0.002988 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004565 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004563 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.003690 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004228 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.004650 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004565 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004563 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.009184 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.006446 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004268 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003608 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.003690 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004228 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.004650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.002867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4351 % Double Excitation Contribution (+/-): 0.5251 % / 1.0398 % ||T1||/||T2|| : 7.9311 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 | | 0.966599 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045476 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045476 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.032114 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.032114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025019 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3444233585 9.3722363401 2 0.7596486529 20.6710913575 3 0.8796143294 23.9355234729 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.023228769866336 @@ 6 2 -108.608003475549197 @@ 6 3 -108.488037799043425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2971 % Double Excitation Contribution : 4.7029 % ||T1||/||T2|| : 4.5015 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 | | 0.961556 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.051066 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.113867 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 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 | 17 | | 0.974382 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.045426 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.037596 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.049883 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.054198 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.049619 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.057337 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.054633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9532 % Double Excitation Contribution : 7.0468 % ||T1||/||T2|| : 3.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.955279 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.115308 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.115534 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.053749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192824 Printed all double excitations greater than 0.053092 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974129042 8.0930168060 2 0.7406391528 20.1538165471 3 0.8671129773 23.5953443796 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.070239224176817 @@ 6 2 -108.627012975629668 @@ 6 3 -108.500539151073397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8147 % Double Excitation Contribution (+/-): 0.3513 % / 0.8340 % ||T1||/||T2|| : 9.1306 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 | | 0.977106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033096 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044447 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9736 % Double Excitation Contribution (+/-): 0.2924 % / 0.7340 % ||T1||/||T2|| : 9.8196 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 | 17 | | 0.967463 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.021648 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027504 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.023747 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.026315 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.023201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3195 % Double Excitation Contribution (+/-): 0.4605 % / 1.2199 % ||T1||/||T2|| : 7.6490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.912165 | | 6 1 | 2 2 | 10 | | -0.349563 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.032508 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.045957 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.038839 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.044099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025927 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3444233585 9.3722363401 2 0.7596486529 20.6710913575 3 0.8796143294 23.9355234729 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.023228769866336 @@ 7 2 -108.608003475549197 @@ 7 3 -108.488037799043425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2971 % Double Excitation Contribution : 4.7029 % ||T1||/||T2|| : 4.5015 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 | | 0.961556 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.051066 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091629 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.113867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5006 % Double Excitation Contribution : 3.4994 % ||T1||/||T2|| : 5.2513 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 | 20 | | 0.974382 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.037596 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.049883 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.045426 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.054633 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.049619 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.054198 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.057337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9532 % Double Excitation Contribution : 7.0468 % ||T1||/||T2|| : 3.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.955279 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.115534 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.053749 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.115308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192824 Printed all double excitations greater than 0.053092 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974129042 8.0930168060 2 0.7406391528 20.1538165471 3 0.8671129773 23.5953443796 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.070239224176817 @@ 7 2 -108.627012975629683 @@ 7 3 -108.500539151073397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8147 % Double Excitation Contribution (+/-): 0.3513 % / 0.8340 % ||T1||/||T2|| : 9.1306 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 | | 0.977106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032964 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044447 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9736 % Double Excitation Contribution (+/-): 0.2924 % / 0.7340 % ||T1||/||T2|| : 9.8196 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 | 20 | | 0.967463 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.021648 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.026315 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.023201 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.023747 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3195 % Double Excitation Contribution (+/-): 0.4605 % / 1.2199 % ||T1||/||T2|| : 7.6490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.912165 | | 7 1 | 2 2 | 10 | | -0.349563 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.038839 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.044099 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.032508 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.045957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025927 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3741178993 10.1802658976 2 0.3948333178 10.7439611107 3 0.9763985278 26.5691554809 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.993534229107013 @@ 8 2 -108.972818810564561 @@ 8 3 -108.391253600647815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1453 % Double Excitation Contribution : 1.8547 % ||T1||/||T2|| : 7.2745 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 | 15 | | -0.689209 | | 7 2 | 1 1 | 7 | | 0.689218 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006847 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006847 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.005477 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007030 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.005478 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007030 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009239 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.005548 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.016512 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.017429 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006658 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007412 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.009394 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012361 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022245 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008018 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007411 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.009393 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009445 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.010999 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007261 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | 0.005830 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009958 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008349 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.006050 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009957 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008350 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.006050 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.011000 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007261 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | -0.005830 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007805 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009239 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.005548 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012364 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022246 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008018 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007412 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.016509 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.017428 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006658 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007412 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009445 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006703 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007806 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006704 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006217 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008633 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005703 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018780 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011441 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006619 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018780 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.006619 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009288 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.006332 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006573 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011440 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.005987 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.005987 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006009 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006009 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.005654 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018258 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009464 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009464 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007397 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005654 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.018258 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007397 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007937 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006217 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008633 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005703 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011440 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011441 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018781 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.006619 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018781 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006619 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009288 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.006332 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006574 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009465 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.005654 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005654 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.005987 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006009 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007397 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.005987 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006009 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009465 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.018258 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018258 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007397 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007936 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009239 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.010499 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011804 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007412 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013119 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007451 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006351 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006987 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007412 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.005548 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.014161 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.005548 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007115 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009445 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.008872 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009663 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009530 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005764 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009239 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006353 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006986 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007411 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007452 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.005548 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.010500 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011803 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007411 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007114 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009445 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.008872 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009663 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009530 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005763 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.014161 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013119 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.005548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198137 Printed all double excitations greater than 0.005447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7892 % Double Excitation Contribution : 2.2108 % ||T1||/||T2|| : 6.6507 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 | 15 | | 0.690163 | | 7 2 | 1 1 | 7 | | 0.690160 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033518 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.030313 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033518 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.030313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4726 % Double Excitation Contribution : 4.5274 % ||T1||/||T2|| : 4.5921 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 | 16 | | 0.681408 | | 7 2 | 2 1 | 8 | | 0.681507 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.048795 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.058465 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.058468 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.048792 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.042615 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.048995 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.048991 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.042611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042555 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3360200510 9.1435707107 2 0.3727651328 10.1434552492 3 0.9657447519 26.2792514925 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.031632077381190 @@ 8 2 -108.994886995587109 @@ 8 3 -108.401907376512696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4863 % Double Excitation Contribution (+/-): 0.1248 % / 0.3889 % ||T1||/||T2|| : 13.9158 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 | 15 | | 0.690423 | | 7 2 | 1 1 | 7 | | 0.690401 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003454 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003454 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003465 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003465 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003572 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007000 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008046 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003458 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004619 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008417 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009617 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003707 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004619 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003805 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003412 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005293 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003928 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.003005 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005292 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003608 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003928 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003005 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003805 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003412 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003832 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003572 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009182 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008414 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006446 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009617 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004268 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003707 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007001 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008046 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003458 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003323 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003832 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003323 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003695 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003024 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004168 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008914 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002872 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003241 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004289 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003085 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004444 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003017 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003182 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005186 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004082 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003013 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.002924 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006525 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.002952 | | 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003234 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005726 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008490 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004751 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003802 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004229 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003960 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007245 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003701 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003610 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003844 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.002988 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003695 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003024 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004168 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005186 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004289 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008914 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003240 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004444 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003016 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003085 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003182 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002872 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004082 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005726 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004752 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003013 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.002924 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003701 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006526 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.002952 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003960 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007246 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003802 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004229 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008490 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003610 | | 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003234 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003844 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.002988 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004566 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004563 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006321 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004197 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004796 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003492 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.002892 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003402 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003690 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006816 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003491 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004650 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.002930 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004283 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003955 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004616 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004547 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004566 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004563 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009183 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.002890 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006446 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003402 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004268 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003690 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003491 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006321 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004197 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003491 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004650 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.002930 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004283 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003955 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004616 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004546 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006815 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003608 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.002867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3167 % Double Excitation Contribution (+/-): 0.1545 % / 0.5288 % ||T1||/||T2|| : 12.0564 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 | 15 | | 0.693254 | | 7 2 | 1 1 | 7 | | -0.693227 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003445 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003445 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.003535 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003535 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004796 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004645 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.004816 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.009565 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.003801 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004723 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009714 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010382 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003591 | | 6 3 2 2 | 7 6 1 1 | 35 12 | (-) 662 | 0.003327 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004723 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004430 | | 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004748 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003495 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003675 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.007048 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004176 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.003448 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007048 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004065 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004176 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003448 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003495 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003675 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003925 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004796 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004645 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009408 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.009716 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.007672 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.010382 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004633 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.003590 | | 7 2 3 3 | 5 2 1 1 | 41 15 | (-) 839 | -0.003327 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004814 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009565 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003801 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004430 | | 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004748 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003372 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003925 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003372 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003790 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004340 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004504 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016408 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004504 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004142 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009337 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.015139 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004684 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.004167 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006678 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005766 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003988 | | 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.006953 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004430 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.003933 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.007412 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.003706 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.006954 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003988 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003989 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003790 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004340 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016408 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004504 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004504 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.015139 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004684 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004142 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004167 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005766 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | -0.003706 | | 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.006954 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003987 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006677 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003933 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007412 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003988 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004430 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.006953 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003990 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004796 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004644 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.006676 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004314 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005075 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.003739 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005131 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008628 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003574 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004748 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004458 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004142 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004854 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004787 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004797 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004645 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009408 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007672 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005131 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004633 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003740 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006678 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004314 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003574 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004748 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004458 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004142 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004853 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004787 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008628 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.004065 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.005075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7696 % Double Excitation Contribution (+/-): 0.2534 % / 0.9770 % ||T1||/||T2|| : 8.9594 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 | 16 | | 0.688053 | | 7 2 | 2 1 | 8 | | 0.687964 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.024632 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.024625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022185 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3676521284058509 Iter. 1: Coupled cluster CCSD energy : -109.3443731157826733 Iter. 2: Coupled cluster CCSD energy : -109.3544489842925174 Iter. 3: Coupled cluster CCSD energy : -109.3565823363486231 Iter. 4: Coupled cluster CCSD energy : -109.3572270566951943 Iter. 5: Coupled cluster CCSD energy : -109.3573248721540949 Iter. 6: Coupled cluster CCSD energy : -109.3573409844475179 Iter. 7: Coupled cluster CCSD energy : -109.3573448126031877 Iter. 8: Coupled cluster CCSD energy : -109.3573450361049737 Iter. 9: Coupled cluster CCSD energy : -109.3573449977217962 Iter. 10: Coupled cluster CCSD energy : -109.3573450013318791 CCSD energy converged to within 0.10D-07 is -109.357345001332 Final 2-norm of the CC vector function: 6.72381581D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3676521284 Total CCSD energy: -109.3573450013 +--------------------------------------------+ ! 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: 6915 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 0.6735526413 18.3282997086 2 0.7374862888 20.0680227528 3 0.7866055432 21.4046256588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.683792360013427 @@ 1 2 -108.619858712580708 @@ 1 3 -108.570739458090856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1346 % Double Excitation Contribution : 6.8654 % ||T1||/||T2|| : 3.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.954350 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.055937 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.055937 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.096219 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.096219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193013 Printed all double excitations greater than 0.052404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8788 % Double Excitation Contribution : 82.1212 % ||T1||/||T2|| : 0.4666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.213999 | | 2 2 | 1 1 | 27 | | -0.206820 | | 3 3 | 1 1 | 34 | | -0.206820 | | 5 5 | 1 1 | 41 | | 0.202476 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.332348 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.332348 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.668321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.084567 Printed all double excitations greater than 0.181242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2536 % Double Excitation Contribution : 12.7464 % ||T1||/||T2|| : 2.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.650352 | | 2 2 | 1 1 | 27 | | -0.347000 | | 3 3 | 1 1 | 34 | | -0.347000 | | 5 5 | 1 1 | 41 | | 0.451380 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.092043 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.092043 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.235293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.186819 Printed all double excitations greater than 0.071404 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.6280860616 17.0910911385 2 0.7443233303 20.2540681176 3 0.7689703167 20.9247467332 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.729258939752839 @@ 1 2 -108.613021671018842 @@ 1 3 -108.588374684651384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4721 % Double Excitation Contribution (+/-): 0.3424 % / 1.1855 % ||T1||/||T2|| : 8.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.960444 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045201 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5801 % Double Excitation Contribution (+/-): 0.2639 % / 1.1560 % ||T1||/||T2|| : 8.3324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.686526 | | 2 2 | 1 1 | 27 | | -0.270219 | | 3 3 | 1 1 | 34 | | -0.270219 | | 5 5 | 1 1 | 41 | | -0.570615 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.025752 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.025752 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.025706 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.025706 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.025705 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.025705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4932 % Double Excitation Contribution (+/-): 0.5251 % / 0.9816 % ||T1||/||T2|| : 8.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.384711 | | 2 2 | 1 1 | 27 | | 0.628218 | | 3 3 | 1 1 | 34 | | 0.628218 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.047520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024550 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.5031873650 13.6924247191 2 0.7026855048 19.1210452495 3 0.7567547292 20.5923436886 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.854157636314000 @@ 2 2 -108.654659496546515 @@ 2 3 -108.600590272145382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3286 % Double Excitation Contribution : 14.6714 % ||T1||/||T2|| : 2.4116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.908783 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.262552 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.140876 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.118801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.184747 Printed all double excitations greater than 0.076606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7108 % Double Excitation Contribution : 4.2892 % ||T1||/||T2|| : 4.7238 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 | 15 | | 0.975239 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070293 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047433 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045736 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.041528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6711 % Double Excitation Contribution : 9.3289 % ||T1||/||T2|| : 3.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.943451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.062091 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140470 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.075931 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.079770 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.084896 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.090640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061086 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.4163996915 11.3308119898 2 0.6769466491 18.4206553596 3 0.7282441400 19.8165310908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.940945309852424 @@ 2 2 -108.680398352183062 @@ 2 3 -108.629100861381588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9655 % Double Excitation Contribution (+/-): 0.2391 % / 1.7954 % ||T1||/||T2|| : 6.9391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.969643 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.041064 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.032393 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.075479 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.038864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.2487 % / 0.8480 % ||T1||/||T2|| : 9.4963 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 | 15 | | 0.967357 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023877 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.024974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1699 % Double Excitation Contribution (+/-): 4.1186 % / 24.7115 % ||T1||/||T2|| : 1.5712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.828110 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.326964 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.187157 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.315327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.168725 Printed all double excitations greater than 0.107387 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.5031873650 13.6924247191 2 0.7026855048 19.1210452495 3 0.7567547292 20.5923436886 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.854157636314014 @@ 3 2 -108.654659496546515 @@ 3 3 -108.600590272145382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3286 % Double Excitation Contribution : 14.6714 % ||T1||/||T2|| : 2.4116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.908783 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.140876 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.262552 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.118801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.184747 Printed all double excitations greater than 0.076606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7108 % Double Excitation Contribution : 4.2892 % ||T1||/||T2|| : 4.7238 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 | 18 | | 0.975239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070293 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047433 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045736 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.041528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6711 % Double Excitation Contribution : 9.3289 % ||T1||/||T2|| : 3.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.943451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.062091 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140470 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.075931 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.084896 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.079770 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.090640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061086 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.4163996915 11.3308119898 2 0.6769466491 18.4206553596 3 0.7282441400 19.8165310908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.940945309852424 @@ 3 2 -108.680398352183062 @@ 3 3 -108.629100861381588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9655 % Double Excitation Contribution (+/-): 0.2391 % / 1.7954 % ||T1||/||T2|| : 6.9391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.969643 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.075479 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.041064 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.032393 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.038864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.2487 % / 0.8480 % ||T1||/||T2|| : 9.4963 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 | 18 | | 0.967357 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023877 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.024974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1699 % Double Excitation Contribution (+/-): 4.1186 % / 24.7115 % ||T1||/||T2|| : 1.5712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.828110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.326964 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.187157 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.315327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.168725 Printed all double excitations greater than 0.107387 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.7842000103 21.3391677779 2 0.7946080734 21.6223855804 3 0.8069750322 21.9589076498 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.573144991023909 @@ 4 2 -108.562736927977994 @@ 4 3 -108.550369969104494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8967 % Double Excitation Contribution : 14.1033 % ||T1||/||T2|| : 2.4679 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 | 14 | | 0.653539 | | 3 2 | 1 1 | 7 | | 0.653539 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.154803 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076171 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.115848 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.154803 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.115848 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.185361 Printed all double excitations greater than 0.075109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.674557 | | 3 2 | 1 1 | 7 | | 0.674558 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.094694 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.094694 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.094694 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5883 % Double Excitation Contribution : 98.4117 % ||T1||/||T2|| : 0.1270 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 | 14 | | 0.059556 | | 3 2 | 1 1 | 7 | | 0.059556 | | 4 1 | 1 2 | 4 | | -0.086643 | | 8 5 | 1 1 | 21 | | 0.031558 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.377671 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.882024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.025206 Printed all double excitations greater than 0.198405 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.7407899915 20.1579210764 2 0.7814237700 21.2636224357 3 0.7825794346 21.2950696687 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.616555009875569 @@ 4 2 -108.575921231353803 @@ 4 3 -108.574765566769827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6005 % Double Excitation Contribution (+/-): 0.1173 % / 86.2821 % ||T1||/||T2|| : 0.3968 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 | 14 | | -0.259335 | | 3 2 | 1 1 | 7 | | -0.259335 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.463717 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.416850 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.463717 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.416850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.073758 Printed all double excitations greater than 0.185903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0713 % Double Excitation Contribution (+/-): 0.6961 % / 93.2326 % ||T1||/||T2|| : 0.2542 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 | 14 | | -0.173855 | | 3 2 | 1 1 | 7 | | 0.173855 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.346898 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.847888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.049280 Printed all double excitations greater than 0.193834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0506 % Double Excitation Contribution (+/-): 0.2014 % / 2.7480 % ||T1||/||T2|| : 5.7363 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 | 14 | | 0.695187 | | 3 2 | 1 1 | 7 | | 0.695188 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.088591 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.088591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.034347 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.3788130177 10.3080265671 2 0.5807903867 15.8041103588 3 0.6901816460 18.7807979443 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.978531983677641 @@ 5 2 -108.776554614600158 @@ 5 3 -108.667163355319218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4188 % Double Excitation Contribution : 3.5812 % ||T1||/||T2|| : 5.1888 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 | 29 | | -0.684631 | | 7 3 | 1 1 | 37 | | 0.684631 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.042488 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.042488 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.058651 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.041975 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058651 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.041975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4071 % Double Excitation Contribution : 3.5929 % ||T1||/||T2|| : 5.1800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.263696 | | 6 2 | 1 1 | 29 | | 0.643533 | | 7 3 | 1 1 | 37 | | 0.643533 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.048535 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043928 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.048535 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.043928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.196374 Printed all double excitations greater than 0.037910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0954 % Double Excitation Contribution : 5.9046 % ||T1||/||T2|| : 3.9920 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 | | 0.955953 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058408 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.069774 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.049890 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.085453 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.085453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048599 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.2742404953 7.4624634833 2 0.3210772677 8.7369568938 3 0.6561844917 17.8556883159 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.083104506041835 @@ 5 2 -109.036267733584197 @@ 5 3 -108.701160509645831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4242 % Double Excitation Contribution (+/-): 0.1516 % / 0.4242 % ||T1||/||T2|| : 13.1403 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 | 29 | | 0.685711 | | 7 3 | 1 1 | 37 | | 0.685711 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003839 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003839 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003372 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004458 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004458 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003372 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007328 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003597 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005506 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003103 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003549 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003437 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003282 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005553 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003835 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004915 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010152 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003549 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003437 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003282 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005553 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003835 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004915 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003177 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003215 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007328 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010866 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003114 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008312 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003337 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004315 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003074 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010152 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005506 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003597 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003103 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003864 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004175 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003864 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004175 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003836 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003494 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004762 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003105 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003188 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003138 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007579 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007579 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010635 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003572 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010635 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003572 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003138 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005033 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003792 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004504 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004960 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003840 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005445 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003068 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004146 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011103 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009742 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003094 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004306 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003177 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003263 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009162 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003069 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011103 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003068 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007769 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004146 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003120 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005090 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003836 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003494 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004762 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003105 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010635 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003138 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004960 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007579 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003572 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003188 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003138 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010635 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003572 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005033 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003792 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004504 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007579 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003068 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011103 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004146 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003840 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005445 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003068 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007769 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004146 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009742 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003177 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003263 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009162 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003069 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011103 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003094 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004306 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003120 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005090 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003549 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003549 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003215 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010866 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003114 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008312 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003337 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004315 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003074 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.003035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.0989 % / 0.5232 % ||T1||/||T2|| : 12.6394 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 | 29 | | 0.689566 | | 7 3 | 1 1 | 37 | | -0.689566 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003910 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003910 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003405 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004541 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004541 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003405 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005849 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014475 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004048 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004114 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004250 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011404 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004295 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005222 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005222 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003265 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003316 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004107 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003512 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003180 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005419 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004013 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004758 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003314 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009956 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003322 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003458 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003512 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.003314 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003180 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005419 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004013 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004758 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004107 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003322 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003458 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005015 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005849 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004181 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014475 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004048 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011404 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004295 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005222 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004114 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009956 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005222 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004250 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003265 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003316 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003408 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003895 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003408 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003895 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003961 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003541 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004721 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003257 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003249 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003228 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007449 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010893 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003641 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004570 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003229 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004920 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003960 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004640 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004975 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003811 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005344 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003750 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004107 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005756 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010936 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003566 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010216 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004392 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003433 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003466 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009466 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003298 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004031 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005022 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003961 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003541 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004721 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003257 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004570 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004975 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007449 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003249 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003228 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010893 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003641 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004920 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003960 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003229 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004640 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004031 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003811 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003433 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005344 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005756 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003750 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003566 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004107 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010216 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.003466 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009466 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.010936 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004392 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005022 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004733 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006161 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003300 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004349 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005105 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004945 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004316 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.006848 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003341 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004733 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006161 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003300 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004349 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005015 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005105 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004181 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003341 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004945 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004316 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.006848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3482 % Double Excitation Contribution (+/-): 0.2932 % / 1.3587 % ||T1||/||T2|| : 7.7161 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 | | 0.950297 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.040332 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.040332 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.027143 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.027143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025705 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.3427633550 9.3270653449 2 0.7469042963 20.3242997742 3 0.8727972522 23.7500213681 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.014581646370630 @@ 6 2 -108.610440705051488 @@ 6 3 -108.484547749090666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1575 % Double Excitation Contribution : 5.8425 % ||T1||/||T2|| : 4.0145 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 | | 0.955230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141749 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.088496 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194070 Printed all double excitations greater than 0.048342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6367 % Double Excitation Contribution : 5.3633 % ||T1||/||T2|| : 4.2006 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 | 17 | | 0.962255 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.055811 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.049524 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.049814 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.047170 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.068752 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046492 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.055453 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0810 % Double Excitation Contribution : 18.9190 % ||T1||/||T2|| : 2.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.770837 | | 6 1 | 1 1 | 1 | | 0.315500 | | 6 1 | 2 2 | 10 | | -0.329391 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.275784 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.089895 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.184852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.180090 Printed all double excitations greater than 0.086992 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.2935039835 7.9866496617 2 0.7285676854 19.8253352106 3 0.8492382755 23.1089490004 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.063841017847992 @@ 6 2 -108.628777315925547 @@ 6 3 -108.508106725833912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7269 % Double Excitation Contribution (+/-): 0.2400 % / 1.0331 % ||T1||/||T2|| : 8.8063 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 | | 0.975303 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031010 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050841 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.2401 % / 1.2080 % ||T1||/||T2|| : 8.2497 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 | 17 | | 0.966103 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.031986 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.024300 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025172 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028132 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.029094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8466 % Double Excitation Contribution (+/-): 1.3571 % / 11.7962 % ||T1||/||T2|| : 2.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.821258 | | 6 1 | 2 2 | 10 | | -0.381283 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.198112 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.073681 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.103215 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.208566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.186383 Printed all double excitations greater than 0.072535 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.3427633550 9.3270653449 2 0.7469042963 20.3242997742 3 0.8727972522 23.7500213681 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.014581646370630 @@ 7 2 -108.610440705051488 @@ 7 3 -108.484547749090652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1575 % Double Excitation Contribution : 5.8425 % ||T1||/||T2|| : 4.0145 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 | | 0.955230 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.088496 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141749 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194070 Printed all double excitations greater than 0.048342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6367 % Double Excitation Contribution : 5.3633 % ||T1||/||T2|| : 4.2006 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 | 20 | | 0.962255 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.049524 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.049814 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.055811 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046492 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.055453 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.047170 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.068752 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.049345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0810 % Double Excitation Contribution : 18.9190 % ||T1||/||T2|| : 2.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.770837 | | 7 1 | 1 1 | 1 | | 0.315500 | | 7 1 | 2 2 | 10 | | -0.329391 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.089895 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.275784 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.184852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.180090 Printed all double excitations greater than 0.086992 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.2935039835 7.9866496617 2 0.7285676854 19.8253352106 3 0.8492382755 23.1089490004 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.063841017848006 @@ 7 2 -108.628777315925561 @@ 7 3 -108.508106725833912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7269 % Double Excitation Contribution (+/-): 0.2400 % / 1.0331 % ||T1||/||T2|| : 8.8063 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 | | 0.975303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027803 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050841 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.2401 % / 1.2080 % ||T1||/||T2|| : 8.2497 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 | 20 | | 0.966103 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.031986 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025172 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028132 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.024300 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.029094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8466 % Double Excitation Contribution (+/-): 1.3571 % / 11.7962 % ||T1||/||T2|| : 2.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.821258 | | 7 1 | 2 2 | 10 | | -0.381283 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.103215 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.198112 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.073681 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.208566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.186383 Printed all double excitations greater than 0.072535 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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 0.3619408561 9.8489116973 2 0.3788130676 10.3080279260 3 0.9530899411 25.9348965731 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.995404145208084 @@ 8 2 -108.978531933741564 @@ 8 3 -108.404255060261178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5124 % Double Excitation Contribution : 2.4876 % ||T1||/||T2|| : 6.2609 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 | 15 | | -0.686526 | | 7 2 | 1 1 | 7 | | 0.686526 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007227 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007227 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006598 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006598 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012164 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008899 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019944 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016011 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009627 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008783 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.013125 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023076 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007912 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009627 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008783 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013843 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013665 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006731 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011138 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008159 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011138 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008159 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013665 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006731 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007540 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012164 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008899 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.013125 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023076 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007912 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009627 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019944 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016011 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009627 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013843 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006476 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007540 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006476 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007777 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007354 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009169 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006507 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021427 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015069 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007073 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.021427 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007073 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009326 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008021 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009380 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015069 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007137 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007137 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006999 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006999 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022500 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011544 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011544 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008359 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022500 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008359 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010704 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007777 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007355 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009169 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006507 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015069 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015069 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.021427 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007073 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021427 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007073 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009326 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008021 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009380 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011544 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007137 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006999 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008359 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007137 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006999 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011544 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022500 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022500 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008359 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010704 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012164 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019799 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009627 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014833 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007602 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012734 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009627 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006478 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017360 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008899 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008393 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013843 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.010762 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009474 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010495 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006566 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012164 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012734 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009627 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007602 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008899 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019799 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009627 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008393 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013843 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.010762 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009474 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010495 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006566 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017360 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014833 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.006309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4188 % Double Excitation Contribution : 3.5812 % ||T1||/||T2|| : 5.1888 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 | 15 | | 0.684631 | | 7 2 | 1 1 | 7 | | 0.684631 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.058649 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.041976 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.058649 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.041976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3717 % Double Excitation Contribution : 10.6283 % ||T1||/||T2|| : 2.8998 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 | 16 | | 0.658120 | | 7 2 | 2 1 | 8 | | 0.658198 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.065556 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.088422 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.088429 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.065548 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080399 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.092442 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.092434 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189073 Printed all double excitations greater than 0.065202 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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 0.3210774934 8.7369630345 2 0.3552240118 9.6661370667 3 0.8646190923 23.5274823155 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.036267507916889 @@ 8 2 -109.002120989496646 @@ 8 3 -108.492725909046030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.0989 % / 0.5232 % ||T1||/||T2|| : 12.6395 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 | 15 | | 0.689564 | | 7 2 | 1 1 | 7 | | 0.689564 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003910 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003910 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003406 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003406 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003512 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006000 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007250 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004541 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009805 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009193 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003342 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004541 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003551 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003168 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006428 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003749 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006428 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003749 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003551 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003168 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003895 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003512 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005016 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009805 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004180 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009193 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003342 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006000 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007250 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003408 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003895 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003408 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003960 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003541 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004721 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003256 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010894 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003229 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003156 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004973 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003641 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003249 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004570 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003230 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004918 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003959 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004642 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007447 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003811 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003566 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003433 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010214 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004391 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005344 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003298 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010936 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005757 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004031 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004316 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003466 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009465 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003750 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004107 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005022 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003960 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003541 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004721 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003256 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003249 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007447 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004570 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010894 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003641 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004918 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003959 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003229 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003230 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004642 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003156 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004973 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003811 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005344 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005757 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003298 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003566 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003433 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003750 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010214 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003466 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009465 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004031 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004316 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010936 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004107 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004391 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005022 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004733 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006161 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005253 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006830 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004512 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003311 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005678 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004945 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008314 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003301 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004349 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004248 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006848 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003180 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005420 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004013 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004759 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005224 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003265 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003316 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004733 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006161 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005016 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004180 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005678 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004945 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003311 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003301 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004349 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005253 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006830 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004248 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006848 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003180 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005420 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004013 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004759 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005224 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003265 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003316 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008314 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.003155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9928 % Double Excitation Contribution (+/-): 0.1219 % / 0.8853 % ||T1||/||T2|| : 9.9140 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 | 15 | | 0.691425 | | 7 2 | 1 1 | 7 | | -0.691425 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029578 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.021187 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029578 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.021187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8892 % Double Excitation Contribution (+/-): 0.6196 % / 95.4912 % ||T1||/||T2|| : 0.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.124622 | | 8 1 | 1 2 | 4 | | -0.142485 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.670199 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.670193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.039442 Printed all double excitations greater than 0.196072 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3573450013318791 Iter. 1: Coupled cluster CC3 energy : -109.3788316008087520 Iter. 2: Coupled cluster CC3 energy : -109.3768484869630839 Iter. 3: Coupled cluster CC3 energy : -109.3775065097046166 Iter. 4: Coupled cluster CC3 energy : -109.3775591608826261 Iter. 5: Coupled cluster CC3 energy : -109.3775660805413139 Iter. 6: Coupled cluster CC3 energy : -109.3775715914401161 Iter. 7: Coupled cluster CC3 energy : -109.3775735850546766 Iter. 8: Coupled cluster CC3 energy : -109.3775738188187461 Iter. 9: Coupled cluster CC3 energy : -109.3775738903051149 Iter. 10: Coupled cluster CC3 energy : -109.3775739090128667 Iter. 11: Coupled cluster CC3 energy : -109.3775739193408185 Iter. 12: Coupled cluster CC3 energy : -109.3775739196829022 CC3 energy converged to within 0.10D-07 is -109.377573919683 Final 2-norm of the CC vector function: 2.76862128D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3573450013 Total CC3 energy: -109.3775739197 +--------------------------------------------+ ! 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: 6915 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= 0.786606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6485043968 17.6467023027 2 0.6695149533 18.2184286299 3 0.7228849400 19.6706998416 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.729069522901000 @@ 1 2 -108.708058966334207 @@ 1 3 -108.654688979695266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1010 % Double Excitation Contribution : 85.8990 % ||T1||/||T2|| : 0.4052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.330022 | | 2 2 | 1 1 | 27 | | -0.112462 | | 3 3 | 1 1 | 34 | | -0.112462 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.330382 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.330382 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.694675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9138 Printed all single excitations greater than 0.075103 Printed all double excitations greater than 0.185363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0721 % Double Excitation Contribution : 15.9279 % ||T1||/||T2|| : 2.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.909066 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.088486 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.107776 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.088486 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.107776 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.209492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.183382 Printed all double excitations greater than 0.079819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0223 % Double Excitation Contribution : 88.9777 % ||T1||/||T2|| : 0.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.270828 | | 1 1 | 2 2 | 15 | | -0.142508 | | 5 5 | 1 1 | 41 | | 0.113612 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.206081 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.206081 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.588918 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.588918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.066400 Printed all double excitations greater than 0.188656 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= 0.722885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650079 17.689558 2 0.669791 18.225928 3 0.725036 19.729230 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= 0.725036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650031 17.688250 2 0.669785 18.225768 3 0.724970 19.727435 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.652603997978915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4108 % Double Excitation Contribution : 84.5892 % ||T1||/||T2|| : 0.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.348445 | | 2 2 | 1 1 | 27 | | -0.113695 | | 3 3 | 1 1 | 34 | | -0.113695 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.327648 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.327648 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.688351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.078513 Printed all double excitations greater than 0.183945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4598 % Double Excitation Contribution : 16.5402 % ||T1||/||T2|| : 2.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.905705 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.094563 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106769 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.094563 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106769 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.221511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.182713 Printed all double excitations greater than 0.081339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8016 % Double Excitation Contribution : 89.1984 % ||T1||/||T2|| : 0.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.263347 | | 1 1 | 2 2 | 15 | | -0.146157 | | 5 5 | 1 1 | 41 | | 0.116747 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.208179 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.208179 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.589097 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.589097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.065731 Printed all double excitations greater than 0.188890 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= 0.669785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651331 17.723629 2 0.670024 18.232288 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= 0.670024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651326 17.723491 2 0.670024 18.232272 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.707550218864313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7168 % Double Excitation Contribution : 83.2832 % ||T1||/||T2|| : 0.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.366066 | | 2 2 | 1 1 | 27 | | -0.114686 | | 3 3 | 1 1 | 34 | | -0.114686 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.324866 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.324866 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.682040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.081772 Printed all double excitations greater than 0.182519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7912 % Double Excitation Contribution : 17.2088 % ||T1||/||T2|| : 2.1934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.902010 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.100441 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.105850 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.100441 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.105850 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.233086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.181979 Printed all double excitations greater than 0.082967 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651754 17.735135 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651746 17.734902 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.725828257273236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1751 % Double Excitation Contribution : 82.8249 % ||T1||/||T2|| : 0.4554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.372109 | | 2 2 | 1 1 | 27 | | -0.114952 | | 3 3 | 1 1 | 34 | | -0.114952 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.323927 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.323927 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.679830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.082886 Printed all double excitations greater than 0.182016 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.768970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6233006176 16.9608725826 2 0.7389014266 20.1065306124 3 0.7596106268 20.6700566160 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.754273302129576 @@ 1 2 -108.638672493086943 @@ 1 3 -108.617963292875132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0369 % Double Excitation Contribution (+/-): 0.4330 % / 1.5301 % ||T1||/||T2|| : 7.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.957111 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052271 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9911 % Double Excitation Contribution (+/-): 0.4845 % / 1.5244 % ||T1||/||T2|| : 6.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.653981 | | 2 2 | 1 1 | 27 | | -0.315392 | | 3 3 | 1 1 | 34 | | -0.315392 | | 5 5 | 1 1 | 41 | | -0.556050 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033037 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033037 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040350 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033156 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8256 % Double Excitation Contribution (+/-): 1.8322 % / 1.3422 % ||T1||/||T2|| : 5.5229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.413026 | | 2 2 | 1 1 | 27 | | 0.605831 | | 3 3 | 1 1 | 34 | | 0.605831 | | 5 5 | 1 1 | 41 | | -0.228260 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.115824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035634 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= 0.759611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623314 16.961226 2 0.738923 20.107124 3 0.759647 20.671039 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.617927196507907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0382 % Double Excitation Contribution (+/-): 0.4327 % / 1.5291 % ||T1||/||T2|| : 7.0692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.957132 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052250 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9926 % Double Excitation Contribution (+/-): 0.4836 % / 1.5239 % ||T1||/||T2|| : 6.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.654176 | | 2 2 | 1 1 | 27 | | -0.315097 | | 3 3 | 1 1 | 34 | | -0.315097 | | 5 5 | 1 1 | 41 | | -0.556189 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033018 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033018 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040272 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033160 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8276 % Double Excitation Contribution (+/-): 1.8312 % / 1.3412 % ||T1||/||T2|| : 5.5246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.412755 | | 2 2 | 1 1 | 27 | | 0.605970 | | 3 3 | 1 1 | 34 | | 0.605970 | | 5 5 | 1 1 | 41 | | -0.228006 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.115793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035623 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= 0.738923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623347 16.962123 2 0.738983 20.108756 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.638590720944620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0414 % Double Excitation Contribution (+/-): 0.4319 % / 1.5267 % ||T1||/||T2|| : 7.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.957178 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052195 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0005 % Double Excitation Contribution (+/-): 0.4810 % / 1.5185 % ||T1||/||T2|| : 7.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.654253 | | 2 2 | 1 1 | 27 | | -0.315025 | | 3 3 | 1 1 | 34 | | -0.315025 | | 5 5 | 1 1 | 41 | | -0.556255 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032915 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032915 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.040007 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.033027 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.033027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028280 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623548 16.967611 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623548 16.967617 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.754025461236637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0623 % Double Excitation Contribution (+/-): 0.4277 % / 1.5100 % ||T1||/||T2|| : 7.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.957386 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.051828 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.051828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027840 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.756755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914201291 13.3722219428 2 0.6910451777 18.8042958360 3 0.7090748969 19.2949094543 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.886153790533982 @@ 2 2 -108.686528742012044 @@ 2 3 -108.668499022742964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5364 % Double Excitation Contribution : 24.4636 % ||T1||/||T2|| : 1.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.853922 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.353604 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185915 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.177886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.173823 Printed all double excitations greater than 0.098921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7924 % Double Excitation Contribution : 6.2076 % ||T1||/||T2|| : 3.8871 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 | 15 | | 0.964463 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080818 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056605 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.082304 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193693 Printed all double excitations greater than 0.049830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8414 % Double Excitation Contribution : 77.1586 % ||T1||/||T2|| : 0.5441 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 | 15 | | 0.154652 | | 2 1 | 1 2 | 8 | | -0.270277 | | 6 5 | 1 1 | 31 | | 0.354084 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.480417 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.215913 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.637650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.095585 Printed all double excitations greater than 0.175680 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= 0.709075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491703 13.379922 2 0.691354 18.812687 3 0.710597 19.336334 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= 0.710597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491694 13.379687 2 0.691345 18.812456 3 0.710556 19.335208 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.667018088889250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7583 % Double Excitation Contribution : 24.2417 % ||T1||/||T2|| : 1.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.855211 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.351767 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184960 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.176756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.174078 Printed all double excitations greater than 0.098472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8855 % Double Excitation Contribution : 6.1145 % ||T1||/||T2|| : 3.9185 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 | 15 | | 0.965049 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080695 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056496 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.079525 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9786 % Double Excitation Contribution : 77.0214 % ||T1||/||T2|| : 0.5462 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 | 15 | | 0.146618 | | 2 1 | 1 2 | 8 | | -0.279758 | | 6 5 | 1 1 | 31 | | 0.352035 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.482407 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.213171 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.635551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.095872 Printed all double excitations greater than 0.175524 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= 0.691345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491806 13.382720 2 0.691464 18.815700 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= 0.691464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491805 13.382702 2 0.691464 18.815682 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.686110292454444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8462 % Double Excitation Contribution : 24.1538 % ||T1||/||T2|| : 1.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.855720 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.351030 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184609 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.176273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.174179 Printed all double excitations greater than 0.098293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9149 % Double Excitation Contribution : 6.0851 % ||T1||/||T2|| : 3.9286 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 | 15 | | 0.965227 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.080643 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056449 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078662 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.056061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049336 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492885 13.412079 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492880 13.411938 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.884694256707405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6709 % Double Excitation Contribution : 23.3291 % ||T1||/||T2|| : 1.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.860489 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.344109 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.181078 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.171915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.175124 Printed all double excitations greater than 0.096600 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.728244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4137945596 11.2599227448 2 0.6335871357 17.2407829808 3 0.6672455952 18.1566762527 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.963779360101341 @@ 2 2 -108.743986783954782 @@ 2 3 -108.710328324507699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9529 % Double Excitation Contribution (+/-): 0.3101 % / 2.7370 % ||T1||/||T2|| : 5.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964468 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047718 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039621 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.102679 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.058152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0017 % Double Excitation Contribution (+/-): 19.3776 % / 72.6208 % ||T1||/||T2|| : 0.2949 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 | 15 | | 0.081398 | | 2 1 | 1 2 | 8 | | -0.250003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.560498 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.419637 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.569689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.056574 Printed all double excitations greater than 0.191832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.3238 % / 1.2722 % ||T1||/||T2|| : 7.8521 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 | 15 | | 0.970224 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028719 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030176 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.029855 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.033687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025267 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= 0.667246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413928 11.263562 2 0.635616 17.295978 3 0.667588 18.165985 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= 0.667588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413929 11.263578 2 0.635605 17.295698 3 0.667586 18.165952 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.709987459526118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9820 % Double Excitation Contribution (+/-): 0.3084 % / 2.7096 % ||T1||/||T2|| : 5.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964626 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047516 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039459 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.101968 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2923 % Double Excitation Contribution (+/-): 19.1444 % / 72.5633 % ||T1||/||T2|| : 0.3007 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 | 15 | | 0.085839 | | 2 1 | 1 2 | 8 | | -0.254291 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.559619 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.417002 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.570401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.057593 Printed all double excitations greater than 0.191528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4323 % Double Excitation Contribution (+/-): 0.3198 % / 1.2480 % ||T1||/||T2|| : 7.9237 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 | 15 | | 0.970150 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028629 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028653 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.029736 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.032779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025042 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= 0.635605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413998 11.265450 2 0.636633 17.323653 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= 0.636633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413999 11.265496 2 0.636602 17.322835 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.740971443947274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9964 % Double Excitation Contribution (+/-): 0.3074 % / 2.6962 % ||T1||/||T2|| : 5.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.964707 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047410 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.039358 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.101614 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4407 % Double Excitation Contribution (+/-): 19.0175 % / 72.5418 % ||T1||/||T2|| : 0.3036 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 | 15 | | 0.087867 | | 2 1 | 1 2 | 8 | | -0.256499 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.559176 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.415562 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.570815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.058106 Printed all double excitations greater than 0.191373 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414461 11.278067 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414462 11.278084 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.963111952965065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0861 % Double Excitation Contribution (+/-): 0.3020 % / 2.6120 % ||T1||/||T2|| : 5.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.965202 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.046741 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038819 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.099382 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.055887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034140 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.756755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4914201291 13.3722219428 2 0.6910451777 18.8042958360 3 0.7090748969 19.2949094543 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.886153790533982 @@ 3 2 -108.686528742012044 @@ 3 3 -108.668499022742964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5364 % Double Excitation Contribution : 24.4636 % ||T1||/||T2|| : 1.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.853922 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185915 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.353604 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.177886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.173823 Printed all double excitations greater than 0.098921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7924 % Double Excitation Contribution : 6.2076 % ||T1||/||T2|| : 3.8871 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 | 18 | | 0.964463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080818 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056605 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.082304 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193693 Printed all double excitations greater than 0.049830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8414 % Double Excitation Contribution : 77.1586 % ||T1||/||T2|| : 0.5441 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 | 18 | | 0.154652 | | 3 1 | 1 2 | 8 | | -0.270277 | | 7 5 | 1 1 | 31 | | 0.354084 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.480417 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.637650 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.215913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.095585 Printed all double excitations greater than 0.175680 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= 0.709075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491703 13.379922 2 0.691354 18.812687 3 0.710597 19.336334 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= 0.710597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491694 13.379687 2 0.691345 18.812456 3 0.710556 19.335208 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.667018088889250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7583 % Double Excitation Contribution : 24.2417 % ||T1||/||T2|| : 1.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.855211 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184960 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.351767 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.176756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.174078 Printed all double excitations greater than 0.098472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8855 % Double Excitation Contribution : 6.1145 % ||T1||/||T2|| : 3.9185 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 | 18 | | 0.965049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080695 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056496 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.079525 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9786 % Double Excitation Contribution : 77.0214 % ||T1||/||T2|| : 0.5462 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 | 18 | | 0.146618 | | 3 1 | 1 2 | 8 | | -0.279758 | | 7 5 | 1 1 | 31 | | 0.352035 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482407 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.635551 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.213171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.095872 Printed all double excitations greater than 0.175524 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= 0.691345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491806 13.382720 2 0.691464 18.815700 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= 0.691464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491805 13.382702 2 0.691464 18.815682 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.686110292454444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8462 % Double Excitation Contribution : 24.1538 % ||T1||/||T2|| : 1.7720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.855720 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184609 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.351030 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.176273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.174179 Printed all double excitations greater than 0.098293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9149 % Double Excitation Contribution : 6.0851 % ||T1||/||T2|| : 3.9286 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 | 18 | | 0.965227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.080643 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056449 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078662 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.056061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049336 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492885 13.412079 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.492885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.492880 13.411938 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.884694256707405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6709 % Double Excitation Contribution : 23.3291 % ||T1||/||T2|| : 1.8129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.860489 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.181078 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.344109 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.171915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.175124 Printed all double excitations greater than 0.096600 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.728244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4137945596 11.2599227448 2 0.6335871357 17.2407829808 3 0.6672455952 18.1566762527 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.963779360101341 @@ 3 2 -108.743986783954782 @@ 3 3 -108.710328324507699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9529 % Double Excitation Contribution (+/-): 0.3101 % / 2.7370 % ||T1||/||T2|| : 5.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964468 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.102679 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047718 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039621 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.058152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0017 % Double Excitation Contribution (+/-): 19.3776 % / 72.6208 % ||T1||/||T2|| : 0.2949 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 | 18 | | 0.081398 | | 3 1 | 1 2 | 8 | | -0.250003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.560498 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.419637 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.569689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.056574 Printed all double excitations greater than 0.191832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.3238 % / 1.2722 % ||T1||/||T2|| : 7.8521 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 | 18 | | 0.970224 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028719 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030176 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.029855 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.033687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025267 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= 0.667246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413928 11.263562 2 0.635616 17.295978 3 0.667588 18.165985 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= 0.667588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413929 11.263578 2 0.635605 17.295698 3 0.667586 18.165952 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.709987459526118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9820 % Double Excitation Contribution (+/-): 0.3084 % / 2.7096 % ||T1||/||T2|| : 5.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964626 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.101968 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047516 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039459 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.034745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2923 % Double Excitation Contribution (+/-): 19.1444 % / 72.5633 % ||T1||/||T2|| : 0.3007 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 | 18 | | 0.085839 | | 3 1 | 1 2 | 8 | | -0.254291 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.559619 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.417002 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.570401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.057593 Printed all double excitations greater than 0.191528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4323 % Double Excitation Contribution (+/-): 0.3198 % / 1.2480 % ||T1||/||T2|| : 7.9237 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 | 18 | | 0.970150 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028629 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028653 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.029736 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.032779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025042 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= 0.635605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413998 11.265450 2 0.636633 17.323653 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= 0.636633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413999 11.265496 2 0.636602 17.322835 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.740971443947274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9964 % Double Excitation Contribution (+/-): 0.3074 % / 2.6962 % ||T1||/||T2|| : 5.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.964707 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.101614 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047410 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.039358 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4407 % Double Excitation Contribution (+/-): 19.0175 % / 72.5418 % ||T1||/||T2|| : 0.3036 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 | 18 | | 0.087867 | | 3 1 | 1 2 | 8 | | -0.256499 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.559176 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.415562 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.570815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.058106 Printed all double excitations greater than 0.191373 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414461 11.278067 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414462 11.278084 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.963111952965050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0861 % Double Excitation Contribution (+/-): 0.3020 % / 2.6120 % ||T1||/||T2|| : 5.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.965202 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099382 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046741 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038819 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.055887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.034140 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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= 0.806975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929201321 18.8553159410 2 0.7646623714 20.8075215783 3 0.7765930411 21.1321716153 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.684653787596517 @@ 4 2 -108.612911548310024 @@ 4 3 -108.600980878612589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5255 % Double Excitation Contribution : 99.4745 % ||T1||/||T2|| : 0.0727 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 | 14 | | -0.018583 | | 3 2 | 1 1 | 7 | | -0.018583 | | 4 1 | 1 2 | 4 | | -0.061864 | | 8 5 | 1 1 | 21 | | 0.021179 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.308445 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.014498 Printed all double excitations greater than 0.199474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4685 % Double Excitation Contribution : 34.5315 % ||T1||/||T2|| : 1.3769 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 | 14 | | 0.569524 | | 3 2 | 1 1 | 7 | | 0.569524 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.297195 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.199693 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.297191 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.199697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.161825 Printed all double excitations greater than 0.117527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6527 % Double Excitation Contribution : 25.3473 % ||T1||/||T2|| : 1.7162 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 | 14 | | -0.609075 | | 3 2 | 1 1 | 7 | | 0.609075 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.213770 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.213772 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.213770 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.213772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.172804 Printed all double excitations greater than 0.100692 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= 0.776593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694091 18.887181 2 0.764945 20.815214 3 0.776878 21.139937 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= 0.776878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694080 18.886885 2 0.764943 20.815147 3 0.776876 21.139869 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.600698011883779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5310 % Double Excitation Contribution : 99.4690 % ||T1||/||T2|| : 0.0731 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 | 14 | | -0.018918 | | 3 2 | 1 1 | 7 | | -0.018918 | | 4 1 | 1 2 | 4 | | -0.062059 | | 8 5 | 1 1 | 21 | | 0.021308 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.309817 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.014574 Printed all double excitations greater than 0.199468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8101 % Double Excitation Contribution : 34.1899 % ||T1||/||T2|| : 1.3874 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 | 14 | | 0.571031 | | 3 2 | 1 1 | 7 | | 0.571031 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.295377 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.198465 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.295371 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.198472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.162247 Printed all double excitations greater than 0.116944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0029 % Double Excitation Contribution : 24.9971 % ||T1||/||T2|| : 1.7322 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 | 14 | | -0.610518 | | 3 2 | 1 1 | 7 | | 0.610518 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.211853 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.211857 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.211853 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.211857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.173208 Printed all double excitations greater than 0.099994 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= 0.764943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694533 18.899212 2 0.765052 20.818131 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= 0.765052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694529 18.899099 2 0.765051 20.818106 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.612522589056809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5334 % Double Excitation Contribution : 99.4666 % ||T1||/||T2|| : 0.0732 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 | 14 | | -0.019043 | | 3 2 | 1 1 | 7 | | -0.019043 | | 4 1 | 1 2 | 4 | | -0.062151 | | 8 5 | 1 1 | 21 | | 0.021358 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.310320 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.908097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.014606 Printed all double excitations greater than 0.199466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9374 % Double Excitation Contribution : 34.0626 % ||T1||/||T2|| : 1.3913 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 | 14 | | 0.571590 | | 3 2 | 1 1 | 7 | | 0.571590 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.294688 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.198009 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.294677 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.198020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.162404 Printed all double excitations greater than 0.116726 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697117 18.969518 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697024 18.966997 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.680549593509312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5466 % Double Excitation Contribution : 99.4534 % ||T1||/||T2|| : 0.0741 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 | 14 | | -0.019848 | | 3 2 | 1 1 | 7 | | -0.019848 | | 4 1 | 1 2 | 4 | | -0.062605 | | 8 5 | 1 1 | 21 | | 0.021620 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.313158 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.907231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.014786 Printed all double excitations greater than 0.199453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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= 0.782579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6545065192 17.8100283629 2 0.6652294136 18.1018131611 3 0.7084453850 19.2777795635 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.723067400446396 @@ 4 2 -108.712344506086197 @@ 4 3 -108.669128534664793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8128 % Double Excitation Contribution (+/-): 0.0916 % / 98.0956 % ||T1||/||T2|| : 0.1359 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 | 14 | | -0.093078 | | 3 2 | 1 1 | 7 | | -0.093078 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487634 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455400 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487634 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.026928 Printed all double excitations greater than 0.198179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0925 % Double Excitation Contribution (+/-): 0.6733 % / 99.2342 % ||T1||/||T2|| : 0.0304 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 | 14 | | -0.021442 | | 3 2 | 1 1 | 7 | | 0.021442 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.288042 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.006082 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6703 % Double Excitation Contribution (+/-): 0.3189 % / 90.0107 % ||T1||/||T2|| : 0.3272 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 | 14 | | 0.216952 | | 3 2 | 1 1 | 7 | | -0.216952 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476317 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.406820 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476317 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.406820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.062194 Printed all double excitations greater than 0.190084 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= 0.708445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656394 17.861391 2 0.668140 18.181013 3 0.710452 19.332390 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= 0.710452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656345 17.860047 2 0.668063 18.178929 3 0.710404 19.331065 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.667170313895156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8642 % Double Excitation Contribution (+/-): 0.0916 % / 98.0442 % ||T1||/||T2|| : 0.1378 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 | 14 | | -0.094437 | | 3 2 | 1 1 | 7 | | -0.094437 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487448 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455187 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487448 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.027307 Printed all double excitations greater than 0.198127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0899 % Double Excitation Contribution (+/-): 0.6758 % / 99.2343 % ||T1||/||T2|| : 0.0300 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 | 14 | | -0.021140 | | 3 2 | 1 1 | 7 | | 0.021140 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.291595 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.005996 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1426 % Double Excitation Contribution (+/-): 0.3163 % / 89.5411 % ||T1||/||T2|| : 0.3360 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 | 14 | | 0.222276 | | 3 2 | 1 1 | 7 | | -0.222276 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476241 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.405333 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476241 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.405333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.063695 Printed all double excitations greater than 0.189586 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= 0.668063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657387 17.888419 2 0.669656 18.222265 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= 0.669656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657349 17.887378 2 0.669597 18.220654 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.707977185791577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8923 % Double Excitation Contribution (+/-): 0.0916 % / 98.0161 % ||T1||/||T2|| : 0.1389 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 | 14 | | -0.095169 | | 3 2 | 1 1 | 7 | | -0.095169 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487369 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455048 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487369 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.027512 Printed all double excitations greater than 0.198099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0893 % Double Excitation Contribution (+/-): 0.6771 % / 99.2336 % ||T1||/||T2|| : 0.0299 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 | 14 | | -0.021073 | | 3 2 | 1 1 | 7 | | 0.021073 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.293382 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.891095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.005977 Printed all double excitations greater than 0.199911 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657644 17.895416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657637 17.895224 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.719936519000868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8942 % Double Excitation Contribution (+/-): 0.0916 % / 98.0142 % ||T1||/||T2|| : 0.1390 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 | 14 | | -0.095218 | | 3 2 | 1 1 | 7 | | -0.095218 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487360 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.455033 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487360 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.455033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.027526 Printed all double excitations greater than 0.198097 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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= 0.690182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3713695504 10.1054795210 2 0.5514004041 15.0043682496 3 0.6846960929 18.6315284499 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.006204369239185 @@ 5 2 -108.826173515577239 @@ 5 3 -108.692877826823036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9377 % Double Excitation Contribution : 4.0623 % ||T1||/||T2|| : 4.8597 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 | 29 | | -0.683837 | | 7 3 | 1 1 | 37 | | 0.683837 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071683 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046310 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071683 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9807 % Double Excitation Contribution : 4.0193 % ||T1||/||T2|| : 4.8867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.220892 | | 6 2 | 1 1 | 29 | | 0.653648 | | 7 3 | 1 1 | 37 | | 0.653648 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058990 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048511 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058990 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3254 % Double Excitation Contribution : 7.6746 % ||T1||/||T2|| : 3.4684 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 | | 0.946351 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.068036 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078652 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.100001 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.100001 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056586 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055406 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= 0.684696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371409 10.106545 2 0.551491 15.006842 3 0.684708 18.631839 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.692866400129361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9384 % Double Excitation Contribution : 4.0616 % ||T1||/||T2|| : 4.8601 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 | 29 | | -0.683837 | | 7 3 | 1 1 | 37 | | 0.683837 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.071665 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046300 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.071665 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9813 % Double Excitation Contribution : 4.0187 % ||T1||/||T2|| : 4.8871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.220945 | | 6 2 | 1 1 | 29 | | 0.653633 | | 7 3 | 1 1 | 37 | | 0.653633 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058973 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048506 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058973 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3289 % Double Excitation Contribution : 7.6711 % ||T1||/||T2|| : 3.4693 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 | | 0.946374 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.068017 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078631 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099973 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099973 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.056578 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.056578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192176 Printed all double excitations greater than 0.055394 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= 0.551491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372305 10.130930 2 0.553545 15.062718 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= 0.553545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372292 10.130590 2 0.553517 15.061962 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.824056980577808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9658 % Double Excitation Contribution : 4.0342 % ||T1||/||T2|| : 4.8773 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 | 29 | | -0.683899 | | 7 3 | 1 1 | 37 | | 0.683899 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070870 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046121 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070870 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9960 % Double Excitation Contribution : 4.0040 % ||T1||/||T2|| : 4.8965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.223446 | | 6 2 | 1 1 | 29 | | 0.653071 | | 7 3 | 1 1 | 37 | | 0.653071 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058337 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.048368 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058337 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.048368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195955 Printed all double excitations greater than 0.040020 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373369 10.159892 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373363 10.159736 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.004210484512427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9979 % Double Excitation Contribution : 4.0021 % ||T1||/||T2|| : 4.8976 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 | 29 | | -0.683973 | | 7 3 | 1 1 | 37 | | 0.683973 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.040133 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.040133 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.069950 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.045912 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.069950 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.045912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040011 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.656184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2740311683 7.4567674051 2 0.3183229291 8.6620075269 3 0.6501911771 17.6926019311 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.103542751418772 @@ 5 2 -109.059250990570504 @@ 5 3 -108.727382742540712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.1596 % / 0.4814 % ||T1||/||T2|| : 12.4501 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 | 29 | | 0.686763 | | 7 3 | 1 1 | 37 | | 0.686763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003872 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003872 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003440 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004616 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004616 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003440 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009123 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003297 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004078 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005780 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003711 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004249 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003585 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006039 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004101 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005243 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011933 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003711 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004249 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003585 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006039 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004101 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005243 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003253 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009123 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010613 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003297 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008859 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003401 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004560 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011933 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005780 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004078 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003868 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004141 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003868 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004141 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003990 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003654 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004968 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003482 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003278 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008114 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008114 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011278 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003663 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011278 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003663 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003278 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005610 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004157 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004603 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005606 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003882 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005558 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004230 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011694 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010959 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003270 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004725 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003580 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003299 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003886 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010097 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003380 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011694 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008051 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004230 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005282 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003654 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004968 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011278 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003278 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005606 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008114 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003663 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003482 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003278 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011278 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003663 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005610 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004157 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004603 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008114 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011694 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004230 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003882 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005558 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008051 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004230 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010959 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003299 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003886 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010097 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003380 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011694 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003270 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004725 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005282 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003711 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003711 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010613 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008859 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003401 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004560 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.1122 % / 0.5653 % ||T1||/||T2|| : 12.1087 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 | 29 | | 0.690433 | | 7 3 | 1 1 | 37 | | -0.690433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003843 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003843 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003415 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004635 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004635 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003415 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004094 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013975 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003425 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003868 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004799 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011929 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004288 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005413 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005485 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003341 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003333 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004148 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003633 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003490 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005849 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004282 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005056 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004260 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011715 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003554 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003680 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003633 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004260 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003490 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005849 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004282 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005056 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004148 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003554 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003680 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006700 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004094 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004805 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013975 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003425 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011929 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004288 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005413 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003868 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011715 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005485 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004799 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003341 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003333 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003329 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003840 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003329 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003840 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004091 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004874 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003494 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003329 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007920 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011482 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003730 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004769 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003387 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005239 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004291 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004718 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003459 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005532 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003829 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003850 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004193 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005951 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011516 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003731 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011358 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003301 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004770 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003589 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003458 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004081 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010394 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003398 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004099 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005224 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004091 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003678 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004874 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004769 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003459 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005532 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007920 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003494 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003329 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011482 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003730 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005239 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004291 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003387 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004718 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004099 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003829 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003589 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005951 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003850 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003731 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004193 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011358 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003458 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004081 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010394 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003398 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011516 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003301 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004770 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005224 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005008 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006531 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003500 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004710 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005635 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004961 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004576 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007250 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003637 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005008 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006531 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003500 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004710 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006700 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005635 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004805 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003637 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004961 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004576 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6149 % Double Excitation Contribution (+/-): 0.3795 % / 2.0056 % ||T1||/||T2|| : 6.3974 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 | | 0.946539 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.046795 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.046795 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.044152 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.031802 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.044152 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.031802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030887 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= 0.650191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274047 7.457190 2 0.318348 8.662701 3 0.650186 17.692458 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.727388028934797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.1596 % / 0.4814 % ||T1||/||T2|| : 12.4501 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 | 29 | | 0.686763 | | 7 3 | 1 1 | 37 | | 0.686763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003872 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003872 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003440 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004616 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004616 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003440 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009123 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003297 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004078 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005780 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003711 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004249 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003585 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006039 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004101 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005243 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011933 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003711 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004249 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003585 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006039 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004101 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005243 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003253 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009123 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010613 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003297 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008859 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003401 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004560 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011933 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005780 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004078 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003868 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004141 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003868 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004141 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003990 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003654 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004968 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003482 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003278 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008114 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008114 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011278 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003663 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011278 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003663 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003278 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005610 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004157 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004603 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005606 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003882 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005558 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004230 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011694 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010959 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003270 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004724 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003580 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003299 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003886 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010097 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003380 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011694 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008051 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004230 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005281 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003990 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003654 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004968 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011278 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003278 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005606 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008114 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003663 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003482 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003278 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011278 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003663 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005610 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004157 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004603 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008114 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011694 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004230 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003882 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005558 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008051 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004230 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010959 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003299 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003886 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010097 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003380 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011694 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003270 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004724 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005281 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003711 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003711 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010613 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008859 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003401 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004560 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.1122 % / 0.5653 % ||T1||/||T2|| : 12.1087 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 | 29 | | 0.690433 | | 7 3 | 1 1 | 37 | | -0.690433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003843 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003843 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003415 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004635 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004635 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003415 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004094 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013975 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003425 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003868 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004799 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011929 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004288 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005413 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005485 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003341 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003333 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004148 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003633 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003490 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005849 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004282 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005056 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004260 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011715 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003554 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003680 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003633 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004260 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003490 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005849 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004282 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005056 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004148 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003554 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003680 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006700 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004094 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004805 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013975 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003425 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011929 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004288 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005413 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003868 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011715 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005485 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004799 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003341 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003333 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003329 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003840 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003329 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003840 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004091 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004874 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003494 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003329 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007920 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011482 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003730 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004769 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003387 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005239 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004291 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004718 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003459 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005532 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003829 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003850 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004193 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005951 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011516 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003731 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011358 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003301 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004770 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003589 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003458 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004081 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010394 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003398 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004099 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005224 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004091 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003678 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004874 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004769 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003459 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005532 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007920 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003494 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003329 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011482 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003730 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005239 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004291 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003387 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004718 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004099 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003829 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003589 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005951 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003850 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003731 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004193 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011358 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003458 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004081 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010394 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003398 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011516 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003301 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004770 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005224 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005008 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006531 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003500 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004710 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005635 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004961 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004576 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007250 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003637 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005008 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006531 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003500 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004710 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006700 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005635 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004805 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003637 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004961 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004576 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6149 % Double Excitation Contribution (+/-): 0.3795 % / 2.0056 % ||T1||/||T2|| : 6.3974 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 | | 0.946539 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.046795 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.046795 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.044152 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.031802 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.044152 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.031802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030887 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= 0.318348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274970 7.482304 2 0.319734 8.700401 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= 0.319734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274967 7.482228 2 0.319729 8.700278 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.057844581506117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3643 % Double Excitation Contribution (+/-): 0.1587 % / 0.4771 % ||T1||/||T2|| : 12.5018 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 | 29 | | 0.686656 | | 7 3 | 1 1 | 37 | | 0.686656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003878 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003878 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003437 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004608 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004608 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003437 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009000 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003262 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004029 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005755 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003701 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004151 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003553 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005993 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004068 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005206 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011810 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003701 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004151 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003553 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005993 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004068 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005206 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003245 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009000 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010625 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003262 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008786 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003391 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004539 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011810 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005755 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004029 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003876 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004152 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003876 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004152 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003983 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003646 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004958 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003458 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003274 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008073 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008073 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011237 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003658 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011237 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003658 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003274 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005566 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004127 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004594 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005554 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003883 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005556 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004226 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011657 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010844 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003247 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004690 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003523 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003251 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003821 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010021 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003359 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011657 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008030 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004226 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005272 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003983 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003646 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004958 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011237 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003274 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005554 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008073 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003658 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003458 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003274 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011237 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003658 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005566 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004127 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004594 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008073 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011657 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004226 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003883 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005556 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008030 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004226 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010844 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003523 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003251 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003821 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010021 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003359 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011657 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003247 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004690 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005272 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003701 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003701 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010625 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008786 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003391 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004539 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.1110 % / 0.5619 % ||T1||/||T2|| : 12.1497 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 | 29 | | 0.690357 | | 7 3 | 1 1 | 37 | | -0.690357 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003851 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003851 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003418 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004633 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004633 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.003418 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.004210 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014056 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003482 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003903 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004748 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011856 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004292 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005398 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005452 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003332 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003331 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004142 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003624 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003457 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005805 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004248 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005015 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004198 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011587 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003537 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003669 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003624 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.004198 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003457 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005805 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004248 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005015 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004142 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003537 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003669 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006571 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004210 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004756 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014056 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003482 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011856 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004292 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005398 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003903 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.011587 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005452 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004748 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003332 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003331 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003338 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003851 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003338 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003851 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004087 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003670 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004866 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003282 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003473 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003323 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007878 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011437 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003726 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004758 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003377 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005204 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004263 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004711 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003442 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005488 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003832 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003841 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004188 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005941 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011470 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003716 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011254 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003282 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004740 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | 0.003580 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003411 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004010 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010324 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003377 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003292 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004093 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005211 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004087 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003670 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004866 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003282 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004758 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003442 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005488 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007878 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003473 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003323 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011437 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003726 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005204 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004263 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003377 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004711 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003292 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004093 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003832 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | -0.003580 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005420 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005941 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003841 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003716 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004188 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011254 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.003411 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004010 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010324 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003377 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011470 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003282 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004740 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005211 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004991 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006506 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | 0.003485 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004683 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005588 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | 0.004959 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004557 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007223 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003612 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004991 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006506 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | -0.003485 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004683 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006571 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005588 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004756 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003612 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | -0.004959 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004557 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275081 7.485345 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275081 7.485339 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.102492762389858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3650 % Double Excitation Contribution (+/-): 0.1585 % / 0.4765 % ||T1||/||T2|| : 12.5089 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 | 29 | | 0.686652 | | 7 3 | 1 1 | 37 | | 0.686652 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003877 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003877 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003436 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004607 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004607 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003436 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008984 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003258 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004027 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005750 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003699 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004142 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003549 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005987 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004062 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005199 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011795 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003699 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004142 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003549 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005987 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004062 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005199 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003243 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008984 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010625 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003258 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008771 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003389 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004535 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011795 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005750 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004027 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003874 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004153 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003874 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004153 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003981 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003644 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004956 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003455 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003272 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008069 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008069 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011231 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003658 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011231 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003658 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003272 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005561 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004124 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004593 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005549 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003883 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005555 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004226 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011652 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010834 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003245 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004687 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003518 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003247 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003815 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010015 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003356 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011652 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008024 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004226 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005271 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003981 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003644 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004956 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011231 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003272 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005549 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008069 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003658 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003455 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003272 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011231 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003658 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005561 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004124 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004593 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008069 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011652 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004226 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003883 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005555 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008024 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004226 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010834 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003518 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003247 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003815 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010015 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003356 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011652 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003245 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004687 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005271 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003699 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003699 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010625 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008771 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003389 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004535 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003188 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.872797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393453445 9.2340565503 2 0.7341241952 19.9765355332 3 0.8219396824 22.3661164964 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.038228575136927 @@ 6 2 -108.643449724489713 @@ 6 3 -108.555634237238522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3850 % Double Excitation Contribution : 7.6150 % ||T1||/||T2|| : 3.4831 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 | | 0.946423 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166946 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106071 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4973 % Double Excitation Contribution : 7.5027 % ||T1||/||T2|| : 3.5112 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 | 17 | | 0.949948 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094500 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057596 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055266 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055791 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076085 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056974 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.063246 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.069072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6543 % Double Excitation Contribution : 67.3457 % ||T1||/||T2|| : 0.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.301999 | | 6 1 | 1 1 | 1 | | 0.433040 | | 6 1 | 1 2 | 9 | | -0.121443 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.577675 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.178930 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.469571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.114288 Printed all double excitations greater than 0.164129 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= 0.821940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339466 9.237350 2 0.734465 19.985812 3 0.823380 22.405320 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= 0.823380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339464 9.237278 2 0.734457 19.985583 3 0.823340 22.404223 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.554233845929929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4237 % Double Excitation Contribution : 7.5763 % ||T1||/||T2|| : 3.4927 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 | | 0.946626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166420 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105691 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192275 Printed all double excitations greater than 0.055050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5472 % Double Excitation Contribution : 7.4528 % ||T1||/||T2|| : 3.5239 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 | 17 | | 0.950244 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.093508 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057455 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055175 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055651 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.075964 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056664 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.063115 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1450 % Double Excitation Contribution : 66.8550 % ||T1||/||T2|| : 0.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.307818 | | 6 1 | 1 1 | 1 | | 0.434384 | | 6 1 | 1 2 | 9 | | -0.120678 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.575592 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.178183 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.467280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.115143 Printed all double excitations greater than 0.163530 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= 0.734457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339673 9.242970 2 0.735018 20.000851 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= 0.735018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339672 9.242941 2 0.735015 20.000768 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.642559203374134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4875 % Double Excitation Contribution : 7.5125 % ||T1||/||T2|| : 3.5087 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 | | 0.946962 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165547 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105067 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192341 Printed all double excitations greater than 0.054818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6273 % Double Excitation Contribution : 7.3727 % ||T1||/||T2|| : 3.5445 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 | 17 | | 0.950723 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091924 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.057259 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.055033 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.055420 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.075755 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056199 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.062895 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054305 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340556 9.267009 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340555 9.266969 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.037019048487068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7189 % Double Excitation Contribution : 7.2811 % ||T1||/||T2|| : 3.5685 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 | | 0.948177 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162379 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.102796 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053967 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.849238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2903771238 7.9015634820 2 0.7169330888 19.5087417317 3 0.7681140734 20.9014471679 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.087196795863477 @@ 6 2 -108.660640830901585 @@ 6 3 -108.609459846299444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4014 % Double Excitation Contribution (+/-): 0.2996 % / 1.2990 % ||T1||/||T2|| : 7.8456 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 | | 0.974022 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034364 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060732 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.033152 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6674 % Double Excitation Contribution (+/-): 0.3480 % / 1.9846 % ||T1||/||T2|| : 6.4708 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 | 17 | | 0.964088 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.064323 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031783 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032373 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.044495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8279 % Double Excitation Contribution (+/-): 14.9540 % / 66.2182 % ||T1||/||T2|| : 0.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.280857 | | 5 2 | 1 1 | 17 | | -0.158906 | | 6 1 | 1 1 | 1 | | 0.259003 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.491828 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.367197 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.086782 Printed all double excitations greater than 0.180191 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= 0.768114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290595 7.907482 2 0.717456 19.522968 3 0.770756 20.973330 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= 0.770756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290593 7.907430 2 0.717445 19.522682 3 0.770674 20.971116 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.606899576578400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.2978 % / 1.2909 % ||T1||/||T2|| : 7.8703 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 | | 0.974073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034252 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060462 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032984 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.3421 % / 1.9429 % ||T1||/||T2|| : 6.5394 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 | 17 | | 0.964256 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.062559 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031490 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032259 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.044008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1669 % Double Excitation Contribution (+/-): 14.7474 % / 66.0857 % ||T1||/||T2|| : 0.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.287900 | | 5 2 | 1 1 | 17 | | -0.150107 | | 6 1 | 1 1 | 1 | | 0.262492 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.490479 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.364503 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.087560 Printed all double excitations greater than 0.179814 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= 0.717445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290730 7.911153 2 0.717765 19.531387 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= 0.717765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290729 7.911147 2 0.717764 19.531356 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.659809770894086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4174 % Double Excitation Contribution (+/-): 0.2967 % / 1.2858 % ||T1||/||T2|| : 7.8859 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 | | 0.974106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034189 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060281 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032878 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7425 % Double Excitation Contribution (+/-): 0.3387 % / 1.9188 % ||T1||/||T2|| : 6.5800 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 | 17 | | 0.964361 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.061535 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031328 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.032196 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.043681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030050 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291745 7.938794 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291745 7.938776 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.085829247761652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4601 % Double Excitation Contribution (+/-): 0.2894 % / 1.2505 % ||T1||/||T2|| : 7.9963 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 | | 0.974327 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033714 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059041 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032181 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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= 0.872797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393453445 9.2340565503 2 0.7341241952 19.9765355332 3 0.8219396824 22.3661164964 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.038228575136927 @@ 7 2 -108.643449724489699 @@ 7 3 -108.555634237238522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3850 % Double Excitation Contribution : 7.6150 % ||T1||/||T2|| : 3.4831 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 | | 0.946423 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106071 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166946 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4973 % Double Excitation Contribution : 7.5027 % ||T1||/||T2|| : 3.5112 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 | 20 | | 0.949948 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057596 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055266 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094500 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056974 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.063246 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055791 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076085 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.069072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6543 % Double Excitation Contribution : 67.3457 % ||T1||/||T2|| : 0.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.301999 | | 7 1 | 1 1 | 1 | | 0.433040 | | 7 1 | 1 2 | 9 | | -0.121443 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.178930 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.577675 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.469571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.114288 Printed all double excitations greater than 0.164129 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= 0.821940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339466 9.237350 2 0.734465 19.985812 3 0.823380 22.405320 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= 0.823380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339464 9.237278 2 0.734457 19.985583 3 0.823340 22.404223 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.554233845929929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4237 % Double Excitation Contribution : 7.5763 % ||T1||/||T2|| : 3.4927 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 | | 0.946626 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105691 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166420 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192275 Printed all double excitations greater than 0.055050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5472 % Double Excitation Contribution : 7.4528 % ||T1||/||T2|| : 3.5239 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 | 20 | | 0.950244 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057455 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055175 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.093508 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056664 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.063115 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055651 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.075964 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.068793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1450 % Double Excitation Contribution : 66.8550 % ||T1||/||T2|| : 0.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.307818 | | 7 1 | 1 1 | 1 | | 0.434384 | | 7 1 | 1 2 | 9 | | -0.120678 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.178183 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.575592 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.467280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.115143 Printed all double excitations greater than 0.163530 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= 0.734457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339673 9.242970 2 0.735018 20.000851 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= 0.735018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339672 9.242941 2 0.735015 20.000768 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.642559203374134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4875 % Double Excitation Contribution : 7.5125 % ||T1||/||T2|| : 3.5087 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 | | 0.946962 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105067 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165547 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192341 Printed all double excitations greater than 0.054818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6273 % Double Excitation Contribution : 7.3727 % ||T1||/||T2|| : 3.5445 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 | 20 | | 0.950723 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.057259 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.055033 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091924 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056199 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.062895 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.055420 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.075755 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.068213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054305 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340556 9.267009 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340555 9.266969 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.037019048487053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7189 % Double Excitation Contribution : 7.2811 % ||T1||/||T2|| : 3.5685 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 | | 0.948177 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.102796 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162379 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053967 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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= 0.849238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2903771238 7.9015634820 2 0.7169330888 19.5087417317 3 0.7681140734 20.9014471679 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.087196795863477 @@ 7 2 -108.660640830901585 @@ 7 3 -108.609459846299444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4014 % Double Excitation Contribution (+/-): 0.2996 % / 1.2990 % ||T1||/||T2|| : 7.8456 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 | | 0.974022 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.033152 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060732 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034364 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6674 % Double Excitation Contribution (+/-): 0.3480 % / 1.9846 % ||T1||/||T2|| : 6.4708 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 | 20 | | 0.964088 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.064323 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031783 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032373 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.044495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8279 % Double Excitation Contribution (+/-): 14.9540 % / 66.2182 % ||T1||/||T2|| : 0.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.280857 | | 5 3 | 1 1 | 20 | | -0.158906 | | 7 1 | 1 1 | 1 | | 0.259003 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.367197 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.491828 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.086782 Printed all double excitations greater than 0.180191 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= 0.768114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290595 7.907482 2 0.717456 19.522968 3 0.770756 20.973330 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= 0.770756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290593 7.907430 2 0.717445 19.522682 3 0.770674 20.971116 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.606899576578400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.2978 % / 1.2909 % ||T1||/||T2|| : 7.8703 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 | | 0.974073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032984 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060462 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034252 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7150 % Double Excitation Contribution (+/-): 0.3421 % / 1.9429 % ||T1||/||T2|| : 6.5394 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 | 20 | | 0.964256 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.062559 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031490 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032259 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.044008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1669 % Double Excitation Contribution (+/-): 14.7474 % / 66.0857 % ||T1||/||T2|| : 0.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.287900 | | 5 3 | 1 1 | 20 | | -0.150107 | | 7 1 | 1 1 | 1 | | 0.262492 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.364503 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.490479 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.087560 Printed all double excitations greater than 0.179814 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= 0.717445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290730 7.911153 2 0.717765 19.531387 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= 0.717765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290729 7.911147 2 0.717764 19.531356 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.659809770894086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4174 % Double Excitation Contribution (+/-): 0.2967 % / 1.2858 % ||T1||/||T2|| : 7.8859 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 | | 0.974106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032878 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060281 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034189 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7425 % Double Excitation Contribution (+/-): 0.3387 % / 1.9188 % ||T1||/||T2|| : 6.5800 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 | 20 | | 0.964361 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.061535 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031328 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.032196 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.043681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030050 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291745 7.938794 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291745 7.938776 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.085829247761652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4601 % Double Excitation Contribution (+/-): 0.2894 % / 1.2505 % ||T1||/||T2|| : 7.9963 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 | | 0.974327 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032181 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059041 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033714 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024818 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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= 0.953090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3542937744 9.6408240183 2 0.3692456574 10.0476854521 3 0.9375881811 25.5130722255 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.023280145286876 @@ 8 2 -109.008328262254707 @@ 8 3 -108.439985738624173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4001 % Double Excitation Contribution : 2.5999 % ||T1||/||T2|| : 6.1207 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 | 15 | | -0.687170 | | 7 2 | 1 1 | 7 | | 0.687170 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007016 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007016 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006541 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006541 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012745 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009532 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018930 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015149 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009654 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008861 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012408 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022979 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007456 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009654 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008861 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014490 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013841 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006461 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011369 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008160 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011369 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008160 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013841 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006461 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007315 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012745 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009532 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012408 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022979 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007456 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009654 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018930 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015149 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009654 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014490 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007315 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008035 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007551 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009530 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006535 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022454 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016011 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007215 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022454 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007215 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010096 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008802 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009654 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016011 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007419 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007419 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007249 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007249 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023512 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011838 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011838 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008509 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023512 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008509 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011073 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008035 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007551 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009530 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006535 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016011 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016011 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022454 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007215 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022454 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007215 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010096 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008802 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009654 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011838 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007419 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007249 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008509 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007419 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007249 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011838 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023512 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023512 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008509 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011073 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012745 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007757 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018906 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009654 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015724 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010001 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011076 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009654 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006690 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018197 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009532 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009864 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014490 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011687 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010118 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010963 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006592 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012745 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011076 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009654 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010001 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009532 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007757 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018906 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009654 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009864 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014490 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011687 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010118 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010963 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006592 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018197 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015724 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.006450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8715 % Double Excitation Contribution : 4.1285 % ||T1||/||T2|| : 4.8189 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 | 15 | | 0.683682 | | 7 2 | 1 1 | 7 | | 0.683682 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073661 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046691 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073661 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2025 % Double Excitation Contribution : 16.7975 % ||T1||/||T2|| : 2.2256 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 | 16 | | 0.636162 | | 7 2 | 2 1 | 8 | | 0.636204 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.103593 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.103598 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.107644 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.107650 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.097001 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.095431 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.114411 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.114405 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.095422 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.096995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182431 Printed all double excitations greater than 0.081970 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= 0.937588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354416 9.644144 2 0.369386 10.051511 3 0.937726 25.516813 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= 0.937726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354415 9.644116 2 0.369385 10.051479 3 0.937725 25.516782 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.439849394140282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4003 % Double Excitation Contribution : 2.5997 % ||T1||/||T2|| : 6.1210 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 | 15 | | -0.687167 | | 7 2 | 1 1 | 7 | | 0.687167 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007016 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007016 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006542 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006542 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012744 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009531 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.018935 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015160 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009653 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008862 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012412 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022987 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007460 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009653 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008862 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014488 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013839 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006464 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011367 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008162 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011367 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008162 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013839 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006464 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007318 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012744 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009531 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012412 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022987 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007460 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009653 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.018935 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015160 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009653 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014488 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007318 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008034 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007550 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009529 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006536 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022450 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016009 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007215 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022450 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007215 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010093 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008799 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009654 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016009 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007418 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007418 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007249 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007249 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023509 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011838 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011838 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008508 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023509 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008508 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011071 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008034 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007550 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009529 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006536 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016009 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016009 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022450 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007215 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022450 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007215 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010094 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008800 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009654 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011838 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007418 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007249 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008508 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007418 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007249 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011838 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023509 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023509 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008508 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011071 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012744 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007739 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018916 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009653 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015717 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009993 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011089 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009653 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006690 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018189 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009531 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009858 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014488 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011680 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010111 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010958 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006592 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012744 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011089 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009653 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009993 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009531 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007739 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018916 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009653 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009858 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014488 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011680 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010111 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010958 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006592 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018189 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015717 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197383 Printed all double excitations greater than 0.006449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8757 % Double Excitation Contribution : 4.1243 % ||T1||/||T2|| : 4.8215 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 | 15 | | 0.683692 | | 7 2 | 1 1 | 7 | | 0.683691 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073541 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046662 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073541 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2640 % Double Excitation Contribution : 16.7360 % ||T1||/||T2|| : 2.2305 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 | 16 | | 0.636385 | | 7 2 | 2 1 | 8 | | 0.636422 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.103532 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.103536 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.107152 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.107157 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.096915 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.095114 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.114296 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.114291 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.095108 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.096910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.182498 Printed all double excitations greater than 0.081819 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= 0.369385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357924 9.739598 2 0.373385 10.160336 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= 0.373385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357905 9.739092 2 0.373364 10.159759 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.004209645472258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4105 % Double Excitation Contribution : 2.5895 % ||T1||/||T2|| : 6.1334 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 | 15 | | -0.687040 | | 7 2 | 1 1 | 7 | | 0.687040 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007050 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007050 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006565 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006565 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012679 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009446 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019128 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015469 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009638 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008872 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012558 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023177 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007580 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009638 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008872 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014411 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013820 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006540 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011334 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008202 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011334 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008202 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013820 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006540 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007370 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012679 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009446 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012558 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023177 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007580 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009638 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019128 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015469 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009638 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014411 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007370 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008012 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007535 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009500 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006540 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022341 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015886 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007206 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022341 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007206 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009976 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008687 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009611 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015886 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007380 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007380 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007233 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007233 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023401 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011824 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011824 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008497 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023401 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008497 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011034 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008012 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007535 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009500 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006540 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015886 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015886 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022341 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007206 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022341 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007206 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009976 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008687 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009611 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011824 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007380 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007233 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008497 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007380 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007233 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011824 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023401 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023401 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008497 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011034 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012679 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007160 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019186 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009638 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015515 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009681 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011478 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009638 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006660 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018001 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009446 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009613 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014411 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011496 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009966 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010853 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006585 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012679 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011478 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009638 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009681 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009446 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007160 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019186 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009638 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009613 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014411 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011496 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009966 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010853 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006585 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018001 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015515 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.006437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9983 % Double Excitation Contribution : 4.0017 % ||T1||/||T2|| : 4.8979 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 | 15 | | 0.683974 | | 7 2 | 1 1 | 7 | | 0.683974 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069935 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.045913 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069935 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.045913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040008 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357977 9.741041 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.019597256035169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4105 % Double Excitation Contribution : 2.5895 % ||T1||/||T2|| : 6.1334 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 | 15 | | -0.687040 | | 7 2 | 1 1 | 7 | | 0.687040 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007050 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007050 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006565 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006565 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012679 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.009446 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019128 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015469 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009638 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008872 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012558 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023177 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007580 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009638 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008872 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014411 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013820 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006540 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011334 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.008202 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011334 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.008202 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013820 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006540 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007370 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012679 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.009446 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012558 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023177 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007580 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009638 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019128 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015469 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009638 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014411 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007370 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008012 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007535 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009500 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006540 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022341 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.015886 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007206 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022341 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007206 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009976 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008687 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009611 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.015886 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007380 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007380 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.007233 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.007233 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023401 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011824 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011824 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.008497 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023401 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008497 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011034 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008012 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007535 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009500 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006540 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.015886 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.015886 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022341 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007206 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022341 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007206 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009976 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008687 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009611 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011824 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007380 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.007233 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.008497 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007380 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.007233 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011824 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023401 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023401 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008497 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011034 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012679 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.007160 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019186 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009638 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015515 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.009681 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011478 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009638 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006660 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018001 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009446 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.009613 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014411 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.011496 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009966 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010853 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006585 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012679 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011478 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009638 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.009681 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009446 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.007160 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019186 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009638 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.009613 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014411 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.011496 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009966 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010853 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006585 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018001 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015515 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.006437 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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= 0.864619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3172406338 8.6325567722 2 0.3466853395 9.4337879722 3 0.7613114635 20.7163387363 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.060333285924074 @@ 8 2 -109.030888580216327 @@ 8 3 -108.616262456199749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3194 % Double Excitation Contribution (+/-): 0.1130 % / 0.5676 % ||T1||/||T2|| : 12.0803 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 | 15 | | 0.690494 | | 7 2 | 1 1 | 7 | | 0.690494 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003837 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003837 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003413 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003413 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003639 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005614 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006944 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004635 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010189 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009248 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004635 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003567 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006783 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003789 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006783 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003789 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003567 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003831 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003639 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006795 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010189 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004840 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009248 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005614 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006944 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003322 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003831 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003322 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004095 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004880 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011511 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003331 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003477 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005567 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003733 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003510 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004777 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003393 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005261 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004312 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004724 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007951 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003825 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003740 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003595 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011436 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003317 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004791 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003490 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005418 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011547 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005957 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004103 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004588 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004132 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010441 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003412 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003856 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004196 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005231 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004095 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004880 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003510 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007951 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004777 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011511 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003733 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005261 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004312 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003331 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003393 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004724 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003477 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005567 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003825 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005418 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005957 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003740 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003595 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003856 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011436 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003490 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004132 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010441 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003412 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004103 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004588 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011547 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004196 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003317 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004791 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005231 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005019 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007288 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006448 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004757 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004310 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005167 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004963 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008851 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003511 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004730 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004835 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007268 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003522 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005884 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004307 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005084 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005510 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003347 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003334 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005019 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006795 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004840 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005167 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004963 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004310 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003511 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004730 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007288 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006448 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004835 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007268 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003522 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005884 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004307 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005084 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005510 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003347 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003334 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008851 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7943 % Double Excitation Contribution (+/-): 0.1400 % / 1.0657 % ||T1||/||T2|| : 9.0521 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 | 15 | | 0.691707 | | 7 2 | 1 1 | 7 | | -0.691707 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037583 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023704 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037583 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3207 % Double Excitation Contribution (+/-): 0.6798 % / 96.9996 % ||T1||/||T2|| : 0.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.088339 | | 8 1 | 1 2 | 4 | | -0.118418 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674715 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.030468 Printed all double excitations greater than 0.197666 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= 0.761311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317801 8.647818 2 0.347464 9.454966 3 0.764400 20.800388 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= 0.764400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317787 8.647425 2 0.347445 9.454472 3 0.764314 20.798049 Converged root to diff. 0.000086 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.613259642994763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3210 % Double Excitation Contribution (+/-): 0.1126 % / 0.5664 % ||T1||/||T2|| : 12.0948 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 | 15 | | 0.690463 | | 7 2 | 1 1 | 7 | | 0.690463 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003840 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003840 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003414 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003414 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003636 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005624 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006967 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004635 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010178 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009259 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004635 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003566 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006772 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003791 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006772 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003791 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003566 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003836 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003636 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006746 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010178 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004821 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009259 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005624 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006967 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003327 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003836 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003327 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004094 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003680 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004877 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011495 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003330 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003473 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005551 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003731 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003502 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004774 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003390 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005248 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004301 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004721 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007933 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003827 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003736 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003592 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011394 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003311 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004780 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003471 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005419 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011529 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005955 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004101 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004581 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004103 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010414 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003404 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003853 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004195 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005227 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004094 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003680 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004877 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003502 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007933 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004774 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011495 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003731 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005248 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004301 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003330 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003390 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004721 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003473 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005551 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003827 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005419 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005955 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003736 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003592 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003853 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011394 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003471 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004103 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010414 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003404 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004101 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004581 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011529 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004195 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003311 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004780 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005227 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005013 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006538 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007231 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006469 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004742 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004288 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005191 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004962 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008827 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003504 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004719 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004816 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007258 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003511 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005869 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004295 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005069 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005497 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003343 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003333 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005013 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006538 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006746 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004821 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005191 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004962 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004288 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003504 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004719 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007231 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006469 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004816 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007258 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003511 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005869 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004295 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005069 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005497 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003343 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003333 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008827 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199320 Printed all double excitations greater than 0.003296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8034 % Double Excitation Contribution (+/-): 0.1395 % / 1.0571 % ||T1||/||T2|| : 9.0867 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 | 15 | | 0.691706 | | 7 2 | 1 1 | 7 | | -0.691706 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037165 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023606 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037165 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3549 % Double Excitation Contribution (+/-): 0.6753 % / 96.9698 % ||T1||/||T2|| : 0.1553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.089326 | | 8 1 | 1 2 | 4 | | -0.119090 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674562 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.030691 Printed all double excitations greater than 0.197631 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= 0.347445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319629 8.697538 2 0.349991 9.523741 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= 0.349991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319620 8.697306 2 0.349980 9.523453 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.027593446314697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3268 % Double Excitation Contribution (+/-): 0.1111 % / 0.5621 % ||T1||/||T2|| : 12.1467 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 | 15 | | 0.690361 | | 7 2 | 1 1 | 7 | | 0.690361 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003851 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003851 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003417 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003417 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003624 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005658 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007027 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004633 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010144 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009282 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003284 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004633 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003562 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006736 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003795 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006736 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003795 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003562 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003848 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003624 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006583 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010144 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004761 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009282 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003284 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005658 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007027 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003337 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003848 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003337 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004086 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003671 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004867 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003282 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011441 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003325 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003444 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005491 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003726 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003475 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004758 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003378 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005207 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004265 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004712 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007880 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003831 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003719 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003580 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011261 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003284 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003414 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005420 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003292 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011473 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005943 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004093 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004559 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004017 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010329 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003379 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003842 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004188 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005212 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004086 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003671 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004867 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003282 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003475 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007880 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004758 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011441 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003726 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005207 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004265 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003325 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003378 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004712 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003444 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005491 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003831 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005420 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005943 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003292 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003719 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003580 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003842 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011261 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003414 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004017 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010329 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003379 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004093 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004559 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011473 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004188 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003284 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005212 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004993 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006509 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007045 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006528 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004690 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004203 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005256 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004959 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008744 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003487 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004685 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004752 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007225 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003458 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005807 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004252 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005019 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005454 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003332 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003330 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004993 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006509 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006583 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004761 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005256 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004959 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004203 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003487 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004685 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007045 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006528 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004752 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007225 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003458 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005807 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004252 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005019 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005454 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003332 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003330 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008744 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8331 % Double Excitation Contribution (+/-): 0.1377 % / 1.0292 % ||T1||/||T2|| : 9.2031 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 | 15 | | 0.691704 | | 7 2 | 1 1 | 7 | | -0.691704 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035817 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023336 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035817 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021605 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319721 8.700044 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319720 8.700035 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.057853490638337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3268 % Double Excitation Contribution (+/-): 0.1111 % / 0.5621 % ||T1||/||T2|| : 12.1467 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 | 15 | | 0.690361 | | 7 2 | 1 1 | 7 | | 0.690361 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003851 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003851 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003417 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003417 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003624 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005658 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007027 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004633 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010144 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009282 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003284 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004633 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003562 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006736 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003795 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006736 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003795 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003562 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003848 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003624 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006583 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010144 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004761 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009282 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003284 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005658 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007027 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003337 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003848 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003337 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004086 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003671 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004867 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003282 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011441 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003325 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003444 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005491 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003726 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003475 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004758 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003378 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005207 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004265 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004712 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007880 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003831 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003719 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003580 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011261 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003284 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003414 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005420 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003292 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011473 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005943 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004093 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004559 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004017 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010329 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003379 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003842 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004188 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005212 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004086 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003671 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004867 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003282 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003475 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007880 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004758 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011441 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003726 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005207 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004265 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003325 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003378 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004712 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003444 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005491 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003831 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005420 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005943 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003292 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003719 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003580 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003842 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011261 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003414 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004017 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010329 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003379 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004093 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004559 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011473 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004188 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003284 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005212 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004993 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006509 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007045 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006528 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004690 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004203 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005256 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004959 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008744 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003487 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004685 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004752 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007225 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003458 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005807 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004252 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005019 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005454 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003332 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003330 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004993 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006509 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006583 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004761 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005256 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004959 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004203 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003487 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004685 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007045 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006528 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004752 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007225 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003458 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005807 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004252 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005019 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005454 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003332 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003330 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008744 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003282 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9809409155 Total MP2 energy: -109.3605620217 Total CC2 energy: -109.3676521284 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6689013 | 18.20173 | 146806.875 | 94.57 | | ^1Ag | 2 | 0.7879423 | 21.44100 | 172933.348 | 96.31 | | ^1Ag | 3 | 0.8100095 | 22.04148 | 177776.538 | 91.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6242862 | 16.98769 | 137014.989 | 98.41 | | ^3Ag | 2 | 0.7476932 | 20.34577 | 164099.693 | 98.94 | | ^3Ag | 3 | 0.7814865 | 21.26533 | 171516.466 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5179676 | 14.09461 | 113680.742 | 92.50 | | ^1B3u | 2 | 0.7145702 | 19.44444 | 156830.029 | 96.98 | | ^1B3u | 3 | 0.7566760 | 20.59020 | 166071.185 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4220550 | 11.48470 | 92630.375 | 98.43 | | ^3B3u | 2 | 0.6874335 | 18.70602 | 150874.219 | 99.08 | | ^3B3u | 3 | 0.7499536 | 20.40728 | 164595.785 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5179676 | 14.09461 | 113680.742 | 92.50 | | ^1B2u | 2 | 0.7145702 | 19.44444 | 156830.029 | 96.98 | | ^1B2u | 3 | 0.7566760 | 20.59020 | 166071.185 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4220550 | 11.48470 | 92630.375 | 98.43 | | ^3B2u | 2 | 0.6874335 | 18.70602 | 150874.219 | 99.08 | | ^3B2u | 3 | 0.7499536 | 20.40728 | 164595.785 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8117140 | 22.08786 | 178150.638 | 96.55 | | ^1B1g | 2 | 0.8163860 | 22.21499 | 179176.021 | 96.84 | | ^1B1g | 3 | 1.2061864 | 32.82200 | 264727.307 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7992144 | 21.74773 | 175407.291 | 99.12 | | ^3B1g | 2 | 0.8169982 | 22.23165 | 179310.367 | 98.99 | | ^3B1g | 3 | 1.1992136 | 32.63226 | 263196.969 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3948335 | 10.74397 | 86655.943 | 97.79 | | ^1B1u | 2 | 0.5809895 | 15.80953 | 127512.455 | 97.29 | | ^1B1u | 3 | 0.6818221 | 18.55332 | 149642.656 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2942430 | 8.00676 | 64578.884 | 99.51 | | ^3B1u | 2 | 0.3360197 | 9.14356 | 73747.790 | 99.49 | | ^3B1u | 3 | 0.6530940 | 17.77159 | 143337.566 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3444234 | 9.37224 | 75592.189 | 95.30 | | ^1B2g | 2 | 0.7596487 | 20.67109 | 166723.607 | 96.50 | | ^1B2g | 3 | 0.8796143 | 23.93552 | 193053.029 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2974129 | 8.09302 | 65274.587 | 98.81 | | ^3B2g | 2 | 0.7406392 | 20.15382 | 162551.504 | 98.97 | | ^3B2g | 3 | 0.8671130 | 23.59534 | 190309.299 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3444234 | 9.37224 | 75592.189 | 95.30 | | ^1B3g | 2 | 0.7596487 | 20.67109 | 166723.607 | 96.50 | | ^1B3g | 3 | 0.8796143 | 23.93552 | 193053.029 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2974129 | 8.09302 | 65274.587 | 98.81 | | ^3B3g | 2 | 0.7406392 | 20.15382 | 162551.504 | 98.97 | | ^3B3g | 3 | 0.8671130 | 23.59534 | 190309.299 | 98.32 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3741179 | 10.18027 | 82109.387 | 98.15 | | ^1Au | 2 | 0.3948333 | 10.74396 | 86655.896 | 97.79 | | ^1Au | 3 | 0.9763985 | 26.56916 | 214294.705 | 95.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3360201 | 9.14357 | 73747.876 | 99.49 | | ^3Au | 2 | 0.3727651 | 10.14346 | 81812.489 | 99.32 | | ^3Au | 3 | 0.9657448 | 26.27925 | 211956.471 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6987507842 2 ^1Ag -108.5797098108 3 ^1Ag -108.5576426126 1 ^3Ag -108.7433658998 2 ^3Ag -108.6199589068 3 ^3Ag -108.5861656022 1 ^1B3u -108.8496845525 2 ^1B3u -108.6530819315 3 ^1B3u -108.6109761286 1 ^3B3u -108.9455970831 2 ^3B3u -108.6802185993 3 ^3B3u -108.6176985455 1 ^1B2u -108.8496845525 2 ^1B2u -108.6530819315 3 ^1B2u -108.6109761286 1 ^3B2u -108.9455970831 2 ^3B2u -108.6802185993 3 ^3B2u -108.6176985455 1 ^1B1g -108.5559380904 2 ^1B1g -108.5512661002 3 ^1B1g -108.1614657555 1 ^3B1g -108.5684376971 2 ^3B1g -108.5506539761 3 ^3B1g -108.1684384869 1 ^1B1u -108.9728185978 2 ^1B1u -108.7866626283 3 ^1B1u -108.6858300113 1 ^3B1u -109.0734090803 2 ^3B1u -109.0316324708 3 ^3B1u -108.7145581175 1 ^1B2g -109.0232287699 2 ^1B2g -108.6080034755 3 ^1B2g -108.4880377990 1 ^3B2g -109.0702392242 2 ^3B2g -108.6270129756 3 ^3B2g -108.5005391511 1 ^1B3g -109.0232287699 2 ^1B3g -108.6080034755 3 ^1B3g -108.4880377990 1 ^3B3g -109.0702392242 2 ^3B3g -108.6270129756 3 ^3B3g -108.5005391511 1 ^1Au -108.9935342291 2 ^1Au -108.9728188106 3 ^1Au -108.3912536006 1 ^3Au -109.0316320774 2 ^3Au -108.9948869956 3 ^3Au -108.4019073765 Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3676521284 Total CCSD energy: -109.3573450013 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6735526 | 18.32830 | 147827.716 | 93.13 | | ^1Ag | 2 | 0.7374863 | 20.06802 | 161859.530 | 17.88 | | ^1Ag | 3 | 0.7866055 | 21.40463 | 172639.960 | 87.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6280861 | 17.09109 | 137848.956 | 98.47 | | ^3Ag | 2 | 0.7443233 | 20.25407 | 163360.087 | 98.58 | | ^3Ag | 3 | 0.7689703 | 20.92475 | 168769.475 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5031874 | 13.69242 | 110436.860 | 85.33 | | ^1B3u | 2 | 0.7026855 | 19.12105 | 154221.641 | 95.71 | | ^1B3u | 3 | 0.7567547 | 20.59234 | 166088.464 | 90.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4163997 | 11.33081 | 91389.168 | 97.97 | | ^3B3u | 2 | 0.6769466 | 18.42066 | 148572.615 | 98.90 | | ^3B3u | 3 | 0.7282441 | 19.81653 | 159831.113 | 71.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5031874 | 13.69242 | 110436.860 | 85.33 | | ^1B2u | 2 | 0.7026855 | 19.12105 | 154221.641 | 95.71 | | ^1B2u | 3 | 0.7567547 | 20.59234 | 166088.464 | 90.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4163997 | 11.33081 | 91389.168 | 97.97 | | ^3B2u | 2 | 0.6769466 | 18.42066 | 148572.615 | 98.90 | | ^3B2u | 3 | 0.7282441 | 19.81653 | 159831.113 | 71.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7842000 | 21.33917 | 172112.007 | 85.90 | | ^1B1g | 2 | 0.7946081 | 21.62239 | 174396.312 | 91.36 | | ^1B1g | 3 | 0.8069750 | 21.95891 | 177110.546 | 1.59 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7407900 | 20.15792 | 162584.609 | 13.60 | | ^3B1g | 2 | 0.7814238 | 21.26362 | 171502.692 | 6.07 | | ^3B1g | 3 | 0.7825794 | 21.29507 | 171756.331 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3788130 | 10.30803 | 83139.847 | 96.42 | | ^1B1u | 2 | 0.5807904 | 15.80411 | 127468.755 | 96.41 | | ^1B1u | 3 | 0.6901816 | 18.78080 | 151477.361 | 94.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2742405 | 7.46246 | 60188.831 | 99.42 | | ^3B1u | 2 | 0.3210773 | 8.73696 | 70468.314 | 99.38 | | ^3B1u | 3 | 0.6561845 | 17.85569 | 144015.848 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3427634 | 9.32707 | 75227.860 | 94.16 | | ^1B2g | 2 | 0.7469043 | 20.32430 | 163926.544 | 94.64 | | ^1B2g | 3 | 0.8727973 | 23.75002 | 191556.853 | 81.08 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2935040 | 7.98665 | 64416.678 | 98.73 | | ^3B2g | 2 | 0.7285677 | 19.82534 | 159902.123 | 98.55 | | ^3B2g | 3 | 0.8492383 | 23.10895 | 186386.256 | 86.85 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3427634 | 9.32707 | 75227.860 | 94.16 | | ^1B3g | 2 | 0.7469043 | 20.32430 | 163926.544 | 94.64 | | ^1B3g | 3 | 0.8727973 | 23.75002 | 191556.853 | 81.08 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2935040 | 7.98665 | 64416.678 | 98.73 | | ^3B3g | 2 | 0.7285677 | 19.82534 | 159902.123 | 98.55 | | ^3B3g | 3 | 0.8492383 | 23.10895 | 186386.256 | 86.85 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3619409 | 9.84891 | 79436.835 | 97.51 | | ^1Au | 2 | 0.3788131 | 10.30803 | 83139.858 | 96.42 | | ^1Au | 3 | 0.9530899 | 25.93490 | 209179.062 | 89.37 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3210775 | 8.73696 | 70468.364 | 99.38 | | ^3Au | 2 | 0.3552240 | 9.66614 | 77962.658 | 98.99 | | ^3Au | 3 | 0.8646191 | 23.52748 | 189761.955 | 3.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6837923600 2 ^1Ag -108.6198587126 3 ^1Ag -108.5707394581 1 ^3Ag -108.7292589398 2 ^3Ag -108.6130216710 3 ^3Ag -108.5883746847 1 ^1B3u -108.8541576363 2 ^1B3u -108.6546594965 3 ^1B3u -108.6005902721 1 ^3B3u -108.9409453099 2 ^3B3u -108.6803983522 3 ^3B3u -108.6291008614 1 ^1B2u -108.8541576363 2 ^1B2u -108.6546594965 3 ^1B2u -108.6005902721 1 ^3B2u -108.9409453099 2 ^3B2u -108.6803983522 3 ^3B2u -108.6291008614 1 ^1B1g -108.5731449910 2 ^1B1g -108.5627369280 3 ^1B1g -108.5503699691 1 ^3B1g -108.6165550099 2 ^3B1g -108.5759212314 3 ^3B1g -108.5747655668 1 ^1B1u -108.9785319837 2 ^1B1u -108.7765546146 3 ^1B1u -108.6671633553 1 ^3B1u -109.0831045060 2 ^3B1u -109.0362677336 3 ^3B1u -108.7011605096 1 ^1B2g -109.0145816464 2 ^1B2g -108.6104407051 3 ^1B2g -108.4845477491 1 ^3B2g -109.0638410178 2 ^3B2g -108.6287773159 3 ^3B2g -108.5081067258 1 ^1B3g -109.0145816464 2 ^1B3g -108.6104407051 3 ^1B3g -108.4845477491 1 ^3B3g -109.0638410178 2 ^3B3g -108.6287773159 3 ^3B3g -108.5081067258 1 ^1Au -108.9954041452 2 ^1Au -108.9785319337 3 ^1Au -108.4042550603 1 ^3Au -109.0362675079 2 ^3Au -109.0021209895 3 ^3Au -108.4927259090 Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3573450013 Total CC3 energy: -109.3775739197 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6517457 | 17.73490 | 143041.638 | 17.18 | | ^1Ag | 2 | 0.6700237 | 18.23227 | 147053.203 | 82.79 | | ^1Ag | 3 | 0.7249699 | 19.72744 | 159112.505 | 10.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6235485 | 16.96762 | 136853.067 | 98.06 | | ^3Ag | 2 | 0.7389832 | 20.10876 | 162188.064 | 98.00 | | ^3Ag | 3 | 0.7596467 | 20.67104 | 166723.183 | 96.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4928797 | 13.41194 | 108174.581 | 76.67 | | ^1B3u | 2 | 0.6914636 | 18.81568 | 151758.723 | 93.91 | | ^1B3u | 3 | 0.7105558 | 19.33521 | 155948.978 | 22.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4144620 | 11.27808 | 90963.887 | 97.09 | | ^3B3u | 2 | 0.6366025 | 17.32283 | 139718.092 | 8.44 | | ^3B3u | 3 | 0.6675865 | 18.16595 | 146518.291 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4928797 | 13.41194 | 108174.581 | 76.67 | | ^1B2u | 2 | 0.6914636 | 18.81568 | 151758.723 | 93.91 | | ^1B2u | 3 | 0.7105558 | 19.33521 | 155948.978 | 22.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4144620 | 11.27808 | 90963.887 | 97.09 | | ^3B2u | 2 | 0.6366025 | 17.32283 | 139718.092 | 8.44 | | ^3B2u | 3 | 0.6675865 | 18.16595 | 146518.291 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6970243 | 18.96700 | 152979.156 | 0.55 | | ^1B1g | 2 | 0.7650513 | 20.81811 | 167909.357 | 65.94 | | ^1B1g | 3 | 0.7768759 | 21.13987 | 170504.552 | 75.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6576374 | 17.89522 | 144334.725 | 1.89 | | ^3B1g | 2 | 0.6695967 | 18.22065 | 146959.495 | 0.09 | | ^3B1g | 3 | 0.7104036 | 19.33107 | 155915.568 | 10.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3733634 | 10.15974 | 81943.802 | 96.00 | | ^1B1u | 2 | 0.5535169 | 15.06196 | 121482.925 | 96.00 | | ^1B1u | 3 | 0.6847075 | 18.63184 | 150275.929 | 92.33 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2750812 | 7.48534 | 60373.335 | 99.36 | | ^3B1u | 2 | 0.3197293 | 8.70028 | 70172.478 | 99.33 | | ^3B1u | 3 | 0.6501859 | 17.69246 | 142699.307 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3405549 | 9.26697 | 74743.154 | 92.72 | | ^1B2g | 2 | 0.7350147 | 20.00077 | 161317.082 | 92.63 | | ^1B2g | 3 | 0.8233401 | 22.40422 | 180702.258 | 33.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2917447 | 7.93878 | 64030.554 | 98.46 | | ^3B2g | 2 | 0.7177641 | 19.53136 | 157531.021 | 97.74 | | ^3B2g | 3 | 0.7706743 | 20.97112 | 169143.466 | 19.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3405549 | 9.26697 | 74743.154 | 92.72 | | ^1B3g | 2 | 0.7350147 | 20.00077 | 161317.082 | 92.63 | | ^1B3g | 3 | 0.8233401 | 22.40422 | 180702.258 | 33.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2917447 | 7.93878 | 64030.554 | 98.46 | | ^3B3g | 2 | 0.7177641 | 19.53136 | 157531.021 | 97.74 | | ^3B3g | 3 | 0.7706743 | 20.97112 | 169143.466 | 19.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3579767 | 9.74104 | 78566.796 | 97.41 | | ^1Au | 2 | 0.3733643 | 10.15976 | 81943.986 | 96.00 | | ^1Au | 3 | 0.9377245 | 25.51678 | 205806.743 | 83.26 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3197204 | 8.70004 | 70170.523 | 99.33 | | ^3Au | 2 | 0.3499805 | 9.52345 | 76811.835 | 98.83 | | ^3Au | 3 | 0.7643143 | 20.79805 | 167747.593 | 2.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7258282573 2 ^1Ag -108.7075502189 3 ^1Ag -108.6526039980 1 ^3Ag -108.7540254612 2 ^3Ag -108.6385907209 3 ^3Ag -108.6179271965 1 ^1B3u -108.8846942567 2 ^1B3u -108.6861102925 3 ^1B3u -108.6670180889 1 ^3B3u -108.9631119530 2 ^3B3u -108.7409714439 3 ^3B3u -108.7099874595 1 ^1B2u -108.8846942567 2 ^1B2u -108.6861102925 3 ^1B2u -108.6670180889 1 ^3B2u -108.9631119530 2 ^3B2u -108.7409714439 3 ^3B2u -108.7099874595 1 ^1B1g -108.6805495935 2 ^1B1g -108.6125225891 3 ^1B1g -108.6006980119 1 ^3B1g -108.7199365190 2 ^3B1g -108.7079771858 3 ^3B1g -108.6671703139 1 ^1B1u -109.0042104845 2 ^1B1u -108.8240569806 3 ^1B1u -108.6928664001 1 ^3B1u -109.1024927624 2 ^3B1u -109.0578445815 3 ^3B1u -108.7273880289 1 ^1B2g -109.0370190485 2 ^1B2g -108.6425592034 3 ^1B2g -108.5542338459 1 ^3B2g -109.0858292478 2 ^3B2g -108.6598097709 3 ^3B2g -108.6068995766 1 ^1B3g -109.0370190485 2 ^1B3g -108.6425592034 3 ^1B3g -108.5542338459 1 ^3B3g -109.0858292478 2 ^3B3g -108.6598097709 3 ^3B3g -108.6068995766 1 ^1Au -109.0195972560 2 ^1Au -109.0042096455 3 ^1Au -108.4398493941 1 ^3Au -109.0578534906 2 ^3Au -109.0275934463 3 ^3Au -108.6132596430 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7792.808 1675.737 Date and time (Linux) : Wed Oct 9 09:53:21 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 9 minutes 53 seconds Total wall time used in DALTON: 27 minutes 56 seconds Date and time (Linux) : Wed Oct 9 09:53:21 2019 Host name : nazare070.cluster