************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:33:02 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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 0.39 seconds Total CPU time used in HERMIT: 0.41 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 08:33:02 2019 Host name : nazare086.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.649643407 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 : 0.165 0.033 .-----------------------------------. | --- 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 08:33:02 2019 Host name : nazare086.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 : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:33:02 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3917117898300688 Iter. 1: Coupled cluster CC2 energy : -109.3914221692523938 Iter. 2: Coupled cluster CC2 energy : -109.3980324730730587 Iter. 3: Coupled cluster CC2 energy : -109.3991415035884387 Iter. 4: Coupled cluster CC2 energy : -109.3990614644797290 Iter. 5: Coupled cluster CC2 energy : -109.3990613615772816 Iter. 6: Coupled cluster CC2 energy : -109.3990639949654451 Iter. 7: Coupled cluster CC2 energy : -109.3990638888732150 Iter. 8: Coupled cluster CC2 energy : -109.3990637949169837 Iter. 9: Coupled cluster CC2 energy : -109.3990637877270728 CC2 energy converged to within 0.10D-07 is -109.399063787727 Final 2-norm of the CC vector function: 3.87989963D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9809409155 Total MP2 energy: -109.3917117898 Total CC2 energy: -109.3990637877 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6692434714 18.2110412313 2 0.7881511636 21.4466841283 3 0.8095955970 22.0302168438 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.729820316289860 @@ 1 2 -108.610912624125106 @@ 1 3 -108.589468190759206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5595 % Double Excitation Contribution : 5.4405 % ||T1||/||T2|| : 4.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.963278 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.102878 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.102878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194483 Printed all double excitations greater than 0.046650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3131 % Double Excitation Contribution : 3.6869 % ||T1||/||T2|| : 5.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.738390 | | 2 2 | 1 1 | 40 | | -0.369585 | | 3 3 | 1 1 | 47 | | -0.369585 | | 5 5 | 1 2 | 68 | | 0.373726 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.039946 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.062810 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.062810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3543 % Double Excitation Contribution : 8.6457 % ||T1||/||T2|| : 3.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.483144 | | 5 5 | 1 2 | 68 | | 0.808848 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.131767 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.131767 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.082375 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.082375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191159 Printed all double excitations greater than 0.058807 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6248637623 17.0034079142 2 0.7478886308 20.3510848795 3 0.7817727615 21.2731189776 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.774200025448792 @@ 1 2 -108.651175156906973 @@ 1 3 -108.617291026244487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4036 % Double Excitation Contribution (+/-): 0.5511 % / 1.0453 % ||T1||/||T2|| : 7.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.966755 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.034736 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.034736 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.046913 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.046913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.3365 % / 0.7298 % ||T1||/||T2|| : 9.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.709176 | | 2 2 | 1 1 | 40 | | -0.221369 | | 3 3 | 1 1 | 47 | | -0.221369 | | 5 5 | 1 2 | 68 | | -0.597206 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.021399 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.021399 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.023493 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.023493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8687 % Double Excitation Contribution (+/-): 0.4305 % / 0.7008 % ||T1||/||T2|| : 9.3485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.464360 | | 2 2 | 1 1 | 40 | | 0.611382 | | 3 3 | 1 1 | 47 | | 0.611382 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.022083 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.022083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021272 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5162511467 14.0479083030 2 0.7151373592 19.4598774452 3 0.7567988957 20.5935455217 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.882812640979864 @@ 2 2 -108.683926428485847 @@ 2 3 -108.642264891984851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5079 % Double Excitation Contribution : 7.4921 % ||T1||/||T2|| : 3.5139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.947656 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.154304 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.123178 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.058378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192362 Printed all double excitations greater than 0.054743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9708 % Double Excitation Contribution : 3.0292 % ||T1||/||T2|| : 5.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.980276 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070289 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050266 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.038795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7409 % Double Excitation Contribution : 5.2591 % ||T1||/||T2|| : 4.2444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.968068 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.051276 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.052988 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.094389 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.094132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4209545857 11.4547569670 2 0.6880747122 18.7234653578 3 0.7501047241 20.4113878440 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.978109202006195 @@ 2 2 -108.710989075566658 @@ 2 3 -108.648959063670873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4235 % Double Excitation Contribution (+/-): 0.4070 % / 1.1695 % ||T1||/||T2|| : 7.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.973112 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040574 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.040462 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.054979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0757 % Double Excitation Contribution (+/-): 0.2994 % / 0.6249 % ||T1||/||T2|| : 10.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.947726 | | 2 1 | 1 3 | 15 | | 0.272932 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.020202 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023657 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.021200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.5043 % / 1.2392 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.271020 | | 2 1 | 1 3 | 15 | | -0.948199 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.030938 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.033668 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.044173 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.045170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5162511467 14.0479083030 2 0.7151373592 19.4598774452 3 0.7567988957 20.5935455217 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.882812640979878 @@ 3 2 -108.683926428485847 @@ 3 3 -108.642264891984837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5079 % Double Excitation Contribution : 7.4921 % ||T1||/||T2|| : 3.5139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.947656 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.058378 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.123178 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.154304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.192362 Printed all double excitations greater than 0.054743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9708 % Double Excitation Contribution : 3.0292 % ||T1||/||T2|| : 5.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.980276 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050266 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070289 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.038795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7409 % Double Excitation Contribution : 5.2591 % ||T1||/||T2|| : 4.2444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.968068 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.051276 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.052988 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.094132 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.094389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194670 Printed all double excitations greater than 0.045866 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4209545857 11.4547569670 2 0.6880747122 18.7234653578 3 0.7501047241 20.4113878440 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.978109202006195 @@ 3 2 -108.710989075566673 @@ 3 3 -108.648959063670858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4235 % Double Excitation Contribution (+/-): 0.4070 % / 1.1695 % ||T1||/||T2|| : 7.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.973112 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.054979 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040574 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.040462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0757 % Double Excitation Contribution (+/-): 0.2994 % / 0.6249 % ||T1||/||T2|| : 10.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.947726 | | 3 1 | 1 3 | 15 | | 0.272932 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023657 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.020202 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.021200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2565 % Double Excitation Contribution (+/-): 0.5043 % / 1.2392 % ||T1||/||T2|| : 7.5070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.271020 | | 3 1 | 1 3 | 15 | | -0.948199 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.030938 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.033668 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.045170 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.044173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026408 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 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 0.8120127962 22.0959921820 2 0.8166836542 22.2230926938 3 1.2065654483 32.8323159889 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.587050991483594 @@ 4 2 -108.582380133477997 @@ 4 3 -108.192498339401041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5444 % Double Excitation Contribution : 3.4556 % ||T1||/||T2|| : 5.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.693711 | | 3 2 | 1 1 | 10 | | 0.693729 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.037679 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.045292 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.045290 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.037678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8331 % Double Excitation Contribution : 3.1669 % ||T1||/||T2|| : 5.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.694778 | | 3 2 | 1 1 | 10 | | 0.694801 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.037870 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.040614 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.040612 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.037869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3242 % Double Excitation Contribution : 5.6758 % ||T1||/||T2|| : 4.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.970839 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.105075 | | 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | -0.050254 | | 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | -0.050254 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.089657 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.089657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 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 0.7995039387 21.7556088545 2 0.8172792448 22.2392995361 3 1.1995976107 32.6427114812 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.599559848985535 @@ 4 2 -108.581784542962268 @@ 4 3 -108.199466177061950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1165 % Double Excitation Contribution (+/-): 0.1866 % / 0.6969 % ||T1||/||T2|| : 10.5920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.702714 | | 3 2 | 1 1 | 10 | | 0.702715 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020250 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.020250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9909 % Double Excitation Contribution (+/-): 0.1931 % / 0.8160 % ||T1||/||T2|| : 9.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.702499 | | 3 2 | 1 1 | 10 | | 0.702500 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.023013 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4776 % Double Excitation Contribution (+/-): 0.4590 % / 1.0633 % ||T1||/||T2|| : 8.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.989546 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.033680 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.033680 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.044451 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.044451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3947947623 10.7429119616 2 0.5810193695 15.8103412962 3 0.6822704200 18.5655225331 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.004269025405577 @@ 5 2 -108.818044418254146 @@ 5 3 -108.716793367748593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7843 % Double Excitation Contribution : 2.2157 % ||T1||/||T2|| : 6.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.690044 | | 7 3 | 1 1 | 51 | | 0.690044 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.033073 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.033073 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.033529 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.030303 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033529 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.030303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2867 % Double Excitation Contribution : 2.7133 % ||T1||/||T2|| : 5.9879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.248602 | | 6 2 | 1 1 | 43 | | 0.652407 | | 7 3 | 1 1 | 51 | | 0.652407 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.033602 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.033602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.032944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5512 % Double Excitation Contribution : 5.4488 % ||T1||/||T2|| : 4.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.965478 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.062183 | | 1 1 5 1 | 4 4 1 3 | 62 30 | 2498 | 0.049289 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.097799 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.097799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194475 Printed all double excitations greater than 0.046685 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2940757691 8.0022087402 2 0.3359108735 9.1405998384 3 0.6536621142 17.7870509338 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.104988018612545 @@ 5 2 -109.063152914253550 @@ 5 3 -108.745401673496630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.1561 % / 0.3327 % ||T1||/||T2|| : 14.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.686388 | | 7 3 | 1 1 | 51 | | 0.686388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.002809 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003321 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.002830 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004350 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.002830 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004350 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.002809 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003321 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003595 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003595 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009951 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.005149 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003894 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.002811 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003211 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004752 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003396 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.002932 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012021 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.004916 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003858 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004549 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003625 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004521 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003327 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003396 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.002811 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004549 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.002932 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003625 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004521 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.002939 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003159 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009951 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008652 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003398 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003211 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004602 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003105 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003059 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010620 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005149 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003123 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003894 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003194 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012021 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.004916 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003858 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003327 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004752 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003749 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003923 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003749 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003923 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008910 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003228 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008910 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003228 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005459 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004270 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.002870 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.002978 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003150 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003626 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002991 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004131 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005459 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003927 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003275 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005585 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003678 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005774 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003842 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006722 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008819 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007783 | | 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002970 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003678 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003898 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008819 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.002926 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008910 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003228 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008910 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003228 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004270 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.002870 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002978 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003150 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003626 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002991 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004131 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005459 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005459 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008819 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003927 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003275 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005585 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007783 | | 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | 0.002970 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008819 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003678 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003678 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005774 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003842 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006722 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003898 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.002926 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003396 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003396 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003159 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010620 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003123 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008652 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003398 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004602 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003105 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.002939 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003059 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4842 % Double Excitation Contribution (+/-): 0.1257 % / 0.3901 % ||T1||/||T2|| : 13.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.690284 | | 7 3 | 1 1 | 51 | | -0.690284 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003464 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004614 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004614 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003464 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003454 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003454 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.003114 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012627 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003285 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003723 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003484 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010345 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003873 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005167 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004542 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003572 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003486 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012311 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005033 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003893 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.002926 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004278 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003947 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004606 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003471 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003612 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003291 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003694 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003572 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003484 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.002926 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004278 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003486 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003947 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004606 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003291 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009180 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003114 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010345 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003609 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003873 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005167 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003612 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003694 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006445 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012627 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004272 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003285 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003723 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012311 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.005033 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.003893 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003471 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004542 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003323 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003831 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003323 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003831 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008912 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003242 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004288 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004443 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003009 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003084 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003181 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003687 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003026 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004165 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005186 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004079 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003237 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005723 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.004755 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003699 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.002919 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003611 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003016 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006532 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.002946 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003957 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007249 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008486 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003800 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003843 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.002986 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004288 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008912 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003242 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004443 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003009 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003084 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003181 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003687 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003026 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004165 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005186 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003800 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003016 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004079 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.002919 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003237 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005723 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.004755 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003699 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.008486 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003611 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.006532 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.002946 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003957 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.007249 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003843 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | 0.002986 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004563 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004563 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.003690 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004226 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004648 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004563 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004563 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.009180 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.006445 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004272 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003609 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.003690 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004226 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4315 % Double Excitation Contribution (+/-): 0.5261 % / 1.0424 % ||T1||/||T2|| : 7.9217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.966576 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045536 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045536 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.032156 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.032156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025048 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3442062675 9.3663289936 2 0.7601590694 20.6849804971 3 0.8786303695 23.9087485632 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.054857520184683 @@ 6 2 -108.638904718365140 @@ 6 3 -108.520433418219554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2866 % Double Excitation Contribution : 4.7134 % ||T1||/||T2|| : 4.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.961384 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.051074 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.113960 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4953 % Double Excitation Contribution : 3.5047 % ||T1||/||T2|| : 5.2472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.974347 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.037642 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.049912 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.045449 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.054190 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.049613 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.057374 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9486 % Double Excitation Contribution : 7.0514 % ||T1||/||T2|| : 3.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.955387 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.115563 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.115324 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.053739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192820 Printed all double excitations greater than 0.053109 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2972807954 8.0894219432 2 0.7413205900 20.1723593964 3 0.8663679076 23.5750700000 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.101782992277705 @@ 6 2 -108.657743197759146 @@ 6 3 -108.532695880160901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8112 % Double Excitation Contribution (+/-): 0.3526 % / 0.8362 % ||T1||/||T2|| : 9.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.976943 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033118 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.044477 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.2930 % / 0.7354 % ||T1||/||T2|| : 9.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.967461 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.021665 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.027504 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.023750 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.026315 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.023204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3002 % Double Excitation Contribution (+/-): 0.4674 % / 1.2324 % ||T1||/||T2|| : 7.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.915471 | | 6 1 | 2 3 | 18 | | -0.340852 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.039050 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.044593 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.032882 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.046395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026075 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3442062675 9.3663289936 2 0.7601590694 20.6849804971 3 0.8786303695 23.9087485632 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.054857520184683 @@ 7 2 -108.638904718365140 @@ 7 3 -108.520433418219540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2866 % Double Excitation Contribution : 4.7134 % ||T1||/||T2|| : 4.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.961384 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.051074 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091701 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.113960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4953 % Double Excitation Contribution : 3.5047 % ||T1||/||T2|| : 5.2472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.974347 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.045449 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.037642 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.049912 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.054622 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.049613 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.054190 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9486 % Double Excitation Contribution : 7.0514 % ||T1||/||T2|| : 3.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.955387 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.115324 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.115563 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.053739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192820 Printed all double excitations greater than 0.053109 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2972807954 8.0894219432 2 0.7413205900 20.1723593964 3 0.8663679076 23.5750700000 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.101782992277720 @@ 7 2 -108.657743197759132 @@ 7 3 -108.532695880160887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8112 % Double Excitation Contribution (+/-): 0.3526 % / 0.8362 % ||T1||/||T2|| : 9.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.976943 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032986 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.044477 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.2930 % / 0.7354 % ||T1||/||T2|| : 9.8103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.967461 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.021665 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.026315 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.023204 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.023750 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.027504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3002 % Double Excitation Contribution (+/-): 0.4674 % / 1.2324 % ||T1||/||T2|| : 7.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.915471 | | 7 1 | 2 3 | 18 | | -0.340852 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.032882 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.046395 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.039050 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.044593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026075 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3740518513 10.1784686406 2 0.3947946155 10.7429079651 3 0.9765547409 26.5734062557 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.025011936409982 @@ 8 2 -109.004269172273837 @@ 8 3 -108.422509046863638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1407 % Double Excitation Contribution : 1.8593 % ||T1||/||T2|| : 7.2653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.689082 | | 7 2 | 1 1 | 10 | | 0.689090 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006848 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006849 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.005477 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007030 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.005477 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007030 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.009383 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009959 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008356 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | -0.006059 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.009383 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009240 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.005549 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.016519 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.017426 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006671 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007412 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012371 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022240 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008029 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007412 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009442 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.011001 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007265 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | 0.005838 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009240 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.005548 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012375 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022240 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008029 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007412 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.016516 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.017426 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006671 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007412 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009442 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009958 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008356 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | 0.006059 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.011002 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007265 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | -0.005838 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006703 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007804 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006703 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007804 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.005703 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018776 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006622 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018776 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.006622 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009285 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.006318 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006571 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007522 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006220 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008628 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011439 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011439 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.005995 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.005995 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.005650 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006000 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006000 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009473 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009473 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007400 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.018250 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005650 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007400 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007934 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018250 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.005703 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018777 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.006622 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018777 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006622 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011439 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009285 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.006317 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006571 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007522 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006220 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008628 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011439 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005650 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006000 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009474 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.005650 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.005996 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.005996 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006000 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009474 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.018250 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007400 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018250 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007400 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007934 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009240 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006332 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006983 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007412 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009644 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007438 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.005548 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013096 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.005550 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009522 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005762 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.010477 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007102 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009442 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.014138 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011797 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007412 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.008862 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007439 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.005548 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006334 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006983 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007412 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009240 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.010479 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011797 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007412 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009522 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.014139 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013095 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005761 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007101 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009442 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.005550 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.008862 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.005454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7843 % Double Excitation Contribution : 2.2157 % ||T1||/||T2|| : 6.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690046 | | 7 2 | 1 1 | 10 | | 0.690042 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.033523 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.030302 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.033523 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.030302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4695 % Double Excitation Contribution : 4.5305 % ||T1||/||T2|| : 4.5905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.681377 | | 7 2 | 2 1 | 11 | | 0.681297 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.048777 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.058450 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.058444 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.048783 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.048984 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.042616 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.048989 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.042621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042570 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3359111030 9.1406060834 2 0.3726453900 10.1401968826 3 0.9659054901 26.2836254028 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.063152684754201 @@ 8 2 -109.026418397681695 @@ 8 3 -108.433158297582310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4842 % Double Excitation Contribution (+/-): 0.1257 % / 0.3901 % ||T1||/||T2|| : 13.8876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690291 | | 7 2 | 1 1 | 10 | | 0.690277 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003455 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003455 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003465 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003464 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004614 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005294 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003930 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | 0.003010 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004614 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003572 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007003 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.008045 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.003464 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008421 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009615 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003714 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003808 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003414 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003572 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009178 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008419 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.006446 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009615 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004272 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003714 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007004 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.008045 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003463 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005294 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003609 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003930 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.003010 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003808 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003414 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003323 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003832 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003323 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003832 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008913 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003242 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004288 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004443 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003009 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003084 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003181 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003687 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003026 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004166 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005186 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003017 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006532 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004079 | | 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.003237 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005724 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003801 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.002920 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004756 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.002947 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003958 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007250 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004226 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003699 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003611 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003843 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008487 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.002986 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004288 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008913 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003242 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005186 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004444 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003009 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003084 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003181 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003687 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003026 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004166 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004079 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.002919 | | 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.003237 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005724 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004756 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003017 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003699 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003800 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004226 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008486 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003611 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006532 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.002946 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003958 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007250 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003843 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.002986 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004564 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004564 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.002882 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003400 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003690 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003947 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004606 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003485 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004785 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004543 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006311 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003484 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004649 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006805 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004194 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.002926 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004278 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003484 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009179 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.002881 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.006446 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003400 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004272 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003690 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004564 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004564 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006311 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004194 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004542 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.006804 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.003609 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004784 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003484 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004649 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.002926 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004278 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003947 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3146 % Double Excitation Contribution (+/-): 0.1554 % / 0.5300 % ||T1||/||T2|| : 12.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.693129 | | 7 2 | 1 1 | 10 | | -0.693100 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003446 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003446 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.003535 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003535 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004718 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.007049 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004178 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | 0.003453 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004718 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004794 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004645 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.004821 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.009563 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | -0.003806 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009719 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010380 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003599 | | 1 3 5 2 | 5 6 1 1 | 63 15 | (-) 1239 | 0.003330 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.004427 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004747 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003496 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003678 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004794 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004645 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009404 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.009722 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.007671 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.010380 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.004637 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | -0.003599 | | 5 2 1 3 | 8 2 3 1 | 36 18 | (-) 1464 | -0.003330 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004819 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009563 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003806 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004427 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004746 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007049 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004065 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004178 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003453 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003496 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003678 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003372 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003924 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003372 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003924 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004502 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004502 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016406 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.009334 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.015130 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004683 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.004145 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003782 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004338 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006684 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.004164 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005763 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003985 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.006950 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.003931 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.007416 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004427 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.003703 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.006950 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003986 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003988 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004502 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.004502 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016406 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.015130 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004683 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.004145 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.003781 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | 0.004337 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004164 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005763 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | -0.003703 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.006950 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003985 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003986 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004427 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.006950 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006683 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003931 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007416 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003988 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004794 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004645 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005129 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004134 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004843 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.003731 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005063 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004783 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.006665 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003568 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004746 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008616 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004312 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004453 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003733 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009404 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007671 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005128 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004637 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004794 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004645 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006667 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004312 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004783 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008616 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.004066 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.005063 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003568 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004746 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004453 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004134 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2540 % / 0.9779 % ||T1||/||T2|| : 8.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.687931 | | 7 2 | 2 1 | 11 | | 0.687809 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.024624 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.024615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022198 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3990637877270728 Iter. 1: Coupled cluster CCSD energy : -109.3756802370337482 Iter. 2: Coupled cluster CCSD energy : -109.3858700252123555 Iter. 3: Coupled cluster CCSD energy : -109.3880164362087299 Iter. 4: Coupled cluster CCSD energy : -109.3886562457847873 Iter. 5: Coupled cluster CCSD energy : -109.3887548919293238 Iter. 6: Coupled cluster CCSD energy : -109.3887721649126519 Iter. 7: Coupled cluster CCSD energy : -109.3887757998123078 Iter. 8: Coupled cluster CCSD energy : -109.3887760163471938 Iter. 9: Coupled cluster CCSD energy : -109.3887759852082979 Iter. 10: Coupled cluster CCSD energy : -109.3887759946037193 CCSD energy converged to within 0.10D-07 is -109.388775994604 Final 2-norm of the CC vector function: 6.74249950D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3990637877 Total CCSD energy: -109.3887759946 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6742478613 18.3472176073 2 0.7401268452 20.1398759486 3 0.7872886819 21.4232148068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.714528133278563 @@ 1 2 -108.648649149413728 @@ 1 3 -108.601487312723535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2112 % Double Excitation Contribution : 6.7888 % ||T1||/||T2|| : 3.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.954729 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.055612 | | 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.055612 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.095968 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.095968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193092 Printed all double excitations greater than 0.052111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3771 % Double Excitation Contribution : 80.6229 % ||T1||/||T2|| : 0.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.224888 | | 2 2 | 1 1 | 40 | | -0.214088 | | 3 3 | 1 1 | 47 | | -0.214088 | | 5 5 | 1 2 | 68 | | 0.212701 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.329311 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.329311 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.661067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9173 Printed all single excitations greater than 0.088039 Printed all double excitations greater than 0.179580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5687 % Double Excitation Contribution : 13.4313 % ||T1||/||T2|| : 2.5388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.646539 | | 2 2 | 1 1 | 40 | | -0.344416 | | 3 3 | 1 1 | 47 | | -0.344416 | | 5 5 | 1 2 | 68 | | 0.453208 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.097663 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.097663 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.245731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.186085 Printed all double excitations greater than 0.073297 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6288551299 17.1120185514 2 0.7446598650 20.2632256914 3 0.7693502353 20.9350848435 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.759920864728883 @@ 1 2 -108.644116129633815 @@ 1 3 -108.619425759348786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4805 % Double Excitation Contribution (+/-): 0.3418 % / 1.1778 % ||T1||/||T2|| : 8.0504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.960262 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045076 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5878 % Double Excitation Contribution (+/-): 0.2627 % / 1.1495 % ||T1||/||T2|| : 8.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.685617 | | 2 2 | 1 1 | 40 | | -0.268594 | | 3 3 | 1 1 | 47 | | -0.268594 | | 5 5 | 1 2 | 68 | | -0.573007 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025751 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025751 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.025555 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.025555 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.025563 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.025563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5128 % Double Excitation Contribution (+/-): 0.5165 % / 0.9707 % ||T1||/||T2|| : 8.1388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.381708 | | 2 2 | 1 1 | 40 | | 0.629123 | | 3 3 | 1 1 | 47 | | 0.629123 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.046761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024390 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021872132 13.6652092027 2 0.7033475721 19.1390610162 3 0.7572414774 20.6055887810 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.886588781441290 @@ 2 2 -108.685428422553656 @@ 2 3 -108.631534517214021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5973 % Double Excitation Contribution : 14.4027 % ||T1||/||T2|| : 2.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.910109 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.259578 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.139829 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.116858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.185038 Printed all double excitations greater than 0.075902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7465 % Double Excitation Contribution : 4.2535 % ||T1||/||T2|| : 4.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.975446 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070179 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.047338 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045395 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.041413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8487 % Double Excitation Contribution : 9.1513 % ||T1||/||T2|| : 3.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.944622 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.061920 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.137600 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | -0.075196 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.079746 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.084863 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.087761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4154415956 11.3047408747 2 0.6776705294 18.4403531439 3 0.7303043043 19.8725910145 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.973334399001430 @@ 2 2 -108.711105465180111 @@ 2 3 -108.658471690304268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9870 % Double Excitation Contribution (+/-): 0.2399 % / 1.7731 % ||T1||/||T2|| : 6.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.969640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040899 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.032320 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.074847 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.038327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9123 % Double Excitation Contribution (+/-): 0.2479 % / 0.8398 % ||T1||/||T2|| : 9.5360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.967190 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023820 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.024805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3883 % Double Excitation Contribution (+/-): 3.6016 % / 22.0101 % ||T1||/||T2|| : 1.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.846212 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.308757 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.174091 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.294242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.172497 Printed all double excitations greater than 0.101216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021872132 13.6652092027 2 0.7033475721 19.1390610162 3 0.7572414774 20.6055887810 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.886588781441290 @@ 3 2 -108.685428422553656 @@ 3 3 -108.631534517214007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5973 % Double Excitation Contribution : 14.4027 % ||T1||/||T2|| : 2.4379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.910109 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.139829 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.259578 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.116858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.185038 Printed all double excitations greater than 0.075902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7465 % Double Excitation Contribution : 4.2535 % ||T1||/||T2|| : 4.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.975446 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.047338 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070179 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045395 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.041413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195700 Printed all double excitations greater than 0.041248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8487 % Double Excitation Contribution : 9.1513 % ||T1||/||T2|| : 3.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.944622 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.061920 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.137600 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.075196 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.084863 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.079746 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.087761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4154415956 11.3047408747 2 0.6776705294 18.4403531439 3 0.7303043043 19.8725910145 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.973334399001416 @@ 3 2 -108.711105465180125 @@ 3 3 -108.658471690304253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9870 % Double Excitation Contribution (+/-): 0.2399 % / 1.7731 % ||T1||/||T2|| : 6.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.969640 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.074847 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040899 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.032320 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.038327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9123 % Double Excitation Contribution (+/-): 0.2479 % / 0.8398 % ||T1||/||T2|| : 9.5360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.967190 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023820 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.024805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3883 % Double Excitation Contribution (+/-): 3.6016 % / 22.0101 % ||T1||/||T2|| : 1.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.846212 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.308757 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.174091 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.294242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.172497 Printed all double excitations greater than 0.101216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7848846623 21.3577981076 2 0.7951452003 21.6370015474 3 0.8102985086 22.0493440435 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.603891332256936 @@ 4 2 -108.593630794329258 @@ 4 3 -108.578477485958373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3143 % Double Excitation Contribution : 13.6857 % ||T1||/||T2|| : 2.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.655143 | | 3 2 | 1 1 | 10 | | 0.655143 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.152130 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.113789 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.075634 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.152131 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.113788 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.075634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185811 Printed all double excitations greater than 0.073988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5304 % Double Excitation Contribution : 8.4696 % ||T1||/||T2|| : 3.2874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.675169 | | 3 2 | 1 1 | 10 | | 0.675169 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.093061 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.093061 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.058333 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.093061 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.093061 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.058333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4525 % Double Excitation Contribution : 98.5475 % ||T1||/||T2|| : 0.1214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.052965 | | 3 2 | 1 1 | 10 | | 0.052965 | | 4 1 | 1 3 | 7 | | -0.087333 | | 8 5 | 1 2 | 27 | | 0.031680 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.378771 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.882492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.024104 Printed all double excitations greater than 0.198542 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 3 7.85032517D-01 2.17216951D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78503252 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.172170D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84932061D-01 1.95739346D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78493206 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.957393D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84920293D-01 1.85993064D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78492029 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.859931D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919350D-01 1.90027135D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491935 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.900271D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919378D-01 1.87186764D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491938 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.871868D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919194D-01 1.91340637D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491919 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.913406D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919120D-01 1.90684971D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491912 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.906850D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919133D-01 1.91784360D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491913 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.917844D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919061D-01 1.92366954D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491906 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.923670D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919070D-01 1.92235104D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491907 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.922351D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919074D-01 1.92223042D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491907 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.922230D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919044D-01 1.92280527D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491904 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.922805D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919037D-01 1.92296572D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491904 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.922966D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919039D-01 1.92296597D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491904 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.922966D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 7.84919039D-01 1.92297597D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74366492 2 0.78313778 3 0.78491904 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.922976D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7436649248 20.2361519928 2 0.7831377780 21.3102629673 3 0.7849190393 21.3587335522 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.645111069782061 @@ 4 2 -108.605638216574647 @@ 4 3 -108.603856955300330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1159 % Double Excitation Contribution (+/-): 0.1194 % / 84.7647 % ||T1||/||T2|| : 0.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.273488 | | 3 2 | 1 1 | 10 | | -0.273488 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.460255 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.412404 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.460255 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.412404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.077758 Printed all double excitations greater than 0.184265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9420 % Double Excitation Contribution (+/-): 0.1994 % / 2.8585 % ||T1||/||T2|| : 5.6304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.694795 | | 3 2 | 1 1 | 10 | | 0.694793 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.090933 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.090933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9428 % Double Excitation Contribution (+/-): 0.3003 % / 22.7569 % ||T1||/||T2|| : 1.8268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.618608 | | 3 2 | 1 1 | 10 | | 0.618608 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.102874 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.268759 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.213510 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.110681 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.213510 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.110680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.175434 Printed all double excitations greater than 0.096036 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3786991244 10.3049273753 2 0.5809476465 15.8083896135 3 0.6909121251 18.8006752906 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.010076870156141 @@ 5 2 -108.807828348150977 @@ 5 3 -108.697863869534331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4437 % Double Excitation Contribution : 3.5563 % ||T1||/||T2|| : 5.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.684620 | | 7 3 | 1 1 | 51 | | 0.684620 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.042381 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.042381 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.058263 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.041638 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058263 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.041638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4322 % Double Excitation Contribution : 3.5678 % ||T1||/||T2|| : 5.1989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.264142 | | 6 2 | 1 1 | 43 | | 0.643578 | | 7 3 | 1 1 | 51 | | 0.643578 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.048272 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.043552 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.048272 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.043552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1374 % Double Excitation Contribution : 5.8626 % ||T1||/||T2|| : 4.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.956052 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.058159 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.069617 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.049723 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.085236 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.085236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194049 Printed all double excitations greater than 0.048426 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739273067 7.4539411890 2 0.3208034826 8.7295068212 3 0.6569837636 17.8774376103 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.114848687873490 @@ 5 2 -109.067972511995109 @@ 5 3 -108.731792231029715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.1515 % / 0.4219 % ||T1||/||T2|| : 13.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.685599 | | 7 3 | 1 1 | 51 | | 0.685599 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003360 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004444 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004444 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003360 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003835 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003835 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007306 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003563 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005490 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003097 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003536 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003400 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010128 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003274 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005528 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003823 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004898 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003536 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003563 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003274 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005528 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003097 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003400 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003823 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004898 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003222 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007306 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008290 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003333 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004303 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003168 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010834 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003110 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003064 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010128 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005490 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003850 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004155 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003850 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004155 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003090 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003169 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010595 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003553 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010595 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003553 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003130 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003130 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007550 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004998 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003742 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004488 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003799 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003490 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004735 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004938 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007550 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003825 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005420 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003058 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004125 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009645 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003100 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004267 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003156 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003233 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009064 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003034 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011057 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003058 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007742 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004125 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003067 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005067 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011057 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003090 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010595 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003553 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003169 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010595 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003553 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003130 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003130 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004998 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003742 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004488 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003799 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003490 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004735 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007550 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004938 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007550 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003058 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011057 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003825 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005420 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003058 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007742 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011057 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004125 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004125 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009645 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003100 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004267 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003156 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003233 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009064 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003034 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003067 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005067 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003536 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003536 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.003222 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010834 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003110 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008290 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003333 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004303 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003168 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.0991 % / 0.5204 % ||T1||/||T2|| : 12.6657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.689453 | | 7 3 | 1 1 | 51 | | -0.689453 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003393 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004526 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004526 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003393 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003904 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003904 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005850 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014433 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004047 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004104 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004211 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011378 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004290 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005216 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005208 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003258 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003308 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003497 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003295 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009934 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003173 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005399 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004000 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004742 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004099 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003317 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003445 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003497 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004211 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003173 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005399 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003308 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003295 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004000 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004742 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003317 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004999 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005850 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011378 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004290 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005216 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004099 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003445 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004182 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014433 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004047 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004104 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009934 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005208 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003258 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003397 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003878 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003397 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003878 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003239 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003229 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010852 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003618 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004554 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003218 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004887 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003908 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003205 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004623 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003922 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003538 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004692 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004951 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007419 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003796 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005320 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005736 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003738 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003426 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004084 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003551 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010109 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004351 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003438 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009362 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010890 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003287 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004018 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005000 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003239 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004554 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003229 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010852 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003618 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003218 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004887 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003908 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003205 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004623 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003922 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003538 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004692 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004951 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007419 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003287 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004018 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003551 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003796 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003426 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005320 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005736 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003738 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.010890 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004084 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.010109 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004351 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003438 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009362 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005000 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004698 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006154 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003278 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004340 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005097 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004946 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004282 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006835 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003338 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004698 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006154 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003278 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004340 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004999 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005097 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004182 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003338 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004946 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004282 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3659 % Double Excitation Contribution (+/-): 0.2922 % / 1.3420 % ||T1||/||T2|| : 7.7585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.949981 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.040200 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.040200 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026990 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3427136197 9.3257119790 2 0.7475990842 20.3432059149 3 0.8727519073 23.7487874701 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.046062374927729 @@ 6 2 -108.641176910413989 @@ 6 3 -108.516024087283412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1933 % Double Excitation Contribution : 5.8067 % ||T1||/||T2|| : 4.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.955292 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141177 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.088246 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194106 Printed all double excitations greater than 0.048194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6971 % Double Excitation Contribution : 5.3029 % ||T1||/||T2|| : 4.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.962625 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.054829 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.049145 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.049714 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.047141 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.068536 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046184 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.055348 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9953 % Double Excitation Contribution : 18.0047 % ||T1||/||T2|| : 2.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.781157 | | 6 1 | 1 2 | 9 | | 0.307269 | | 6 1 | 2 3 | 18 | | -0.327356 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.265689 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086924 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.085139 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.176735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.181103 Printed all double excitations greater than 0.084864 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2933750469 7.9831411184 2 0.7293808834 19.8474634532 3 0.8498094372 23.1244910998 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.095400947717309 @@ 6 2 -108.659395111218700 @@ 6 3 -108.538966557445619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7328 % Double Excitation Contribution (+/-): 0.2397 % / 1.0274 % ||T1||/||T2|| : 8.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.975180 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030952 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050652 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution (+/-): 0.2390 % / 1.1915 % ||T1||/||T2|| : 8.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.966186 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.031289 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.024253 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.024995 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028075 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.028528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6341 % Double Excitation Contribution (+/-): 1.1261 % / 10.2398 % ||T1||/||T2|| : 2.7925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.829868 | | 6 1 | 2 3 | 18 | | -0.390984 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.183396 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.072777 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.092577 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.188829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.188291 Printed all double excitations greater than 0.067427 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3427136197 9.3257119790 2 0.7475990842 20.3432059149 3 0.8727519073 23.7487874701 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.046062374927729 @@ 7 2 -108.641176910413989 @@ 7 3 -108.516024087283398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1933 % Double Excitation Contribution : 5.8067 % ||T1||/||T2|| : 4.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.955292 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.088246 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141177 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194106 Printed all double excitations greater than 0.048194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6971 % Double Excitation Contribution : 5.3029 % ||T1||/||T2|| : 4.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.962625 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.054829 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.049145 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.049714 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046184 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.055348 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.047141 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.068536 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.048470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9953 % Double Excitation Contribution : 18.0047 % ||T1||/||T2|| : 2.1340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.781157 | | 7 1 | 1 2 | 9 | | 0.307269 | | 7 1 | 2 3 | 18 | | -0.327356 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086924 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.265689 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.085139 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.176735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.181103 Printed all double excitations greater than 0.084864 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2933750469 7.9831411184 2 0.7293808834 19.8474634532 3 0.8498094372 23.1244910998 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.095400947717295 @@ 7 2 -108.659395111218714 @@ 7 3 -108.538966557445619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7328 % Double Excitation Contribution (+/-): 0.2397 % / 1.0274 % ||T1||/||T2|| : 8.8271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.975180 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027739 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050652 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution (+/-): 0.2390 % / 1.1915 % ||T1||/||T2|| : 8.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.966186 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.031289 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.024995 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028075 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.024253 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.028528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6341 % Double Excitation Contribution (+/-): 1.1261 % / 10.2398 % ||T1||/||T2|| : 2.7925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.829868 | | 7 1 | 2 3 | 18 | | -0.390984 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.092577 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.183396 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.072777 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.188829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.188291 Printed all double excitations greater than 0.067427 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3617300014 9.8431740473 2 0.3786991724 10.3049286806 3 0.9535088796 25.9462964703 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.027045993242012 @@ 8 2 -109.010076822188722 @@ 8 3 -108.435267115007932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5222 % Double Excitation Contribution : 2.4778 % ||T1||/||T2|| : 6.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.686449 | | 7 2 | 1 1 | 10 | | 0.686449 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007214 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007214 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006574 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006574 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008756 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011122 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008152 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008756 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012149 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008879 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019916 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015981 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009630 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.013105 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023026 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007907 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009630 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013815 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013645 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006725 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012149 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008879 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.013105 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023026 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007907 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009630 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019916 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015981 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009630 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013815 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011122 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008152 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013645 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006725 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006456 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007507 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006456 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007507 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006473 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021346 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007031 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.021346 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007031 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009265 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007918 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009342 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007703 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007345 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009113 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015008 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015008 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007108 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007108 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006984 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006984 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011504 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011504 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008312 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022404 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008312 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010656 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022404 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006473 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.021346 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007031 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021346 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007031 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015008 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009265 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007918 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009342 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007703 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007345 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009113 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015008 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006984 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011504 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007108 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007108 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006984 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011504 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022404 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008312 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022404 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008312 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010656 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012149 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.012684 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009630 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009443 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007562 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008879 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.014792 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006473 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010464 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006551 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008323 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013815 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017316 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019729 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009630 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.010721 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007562 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008879 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.012684 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009630 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012149 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019729 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009630 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010464 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017316 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.014792 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006551 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008323 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013815 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006473 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.010721 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.006296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4437 % Double Excitation Contribution : 3.5563 % ||T1||/||T2|| : 5.2076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.684619 | | 7 2 | 1 1 | 10 | | 0.684619 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.058261 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.041639 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.058261 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.041639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5020 % Double Excitation Contribution : 10.4980 % ||T1||/||T2|| : 2.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.658574 | | 7 2 | 2 1 | 11 | | 0.658508 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.065319 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.087989 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.087982 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.065325 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.091977 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.079890 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.091983 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.079897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189211 Printed all double excitations greater than 0.064801 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3208035918 8.7295097936 2 0.3550551590 9.6615423476 3 0.8675758228 23.6079390462 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.067972402759381 @@ 8 2 -109.033720835590728 @@ 8 3 -108.521200171779242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.0991 % / 0.5204 % ||T1||/||T2|| : 12.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.689452 | | 7 2 | 1 1 | 10 | | 0.689452 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003904 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003904 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003393 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003393 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004526 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006419 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003745 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004526 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003497 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005994 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007235 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009790 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009176 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003347 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003546 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003163 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003497 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005000 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009790 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004182 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009176 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003347 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005994 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007235 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006419 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003745 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003546 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003163 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003398 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003878 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003398 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003878 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003239 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010852 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003618 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003229 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004553 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003219 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004885 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003908 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003205 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004624 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003922 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003537 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004692 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007417 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004949 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003552 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010108 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004350 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003796 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005320 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003286 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004018 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003425 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005736 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003438 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009362 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004282 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003737 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004084 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005000 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010891 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003239 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003229 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004553 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010852 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003618 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003219 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007417 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004885 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003907 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003205 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004624 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003922 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003537 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004692 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004949 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003796 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003425 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005320 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005736 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003286 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003552 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003737 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004017 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004282 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010891 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004084 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010108 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004350 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003438 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009362 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005000 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004698 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006154 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005656 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004946 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004000 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004743 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003292 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003279 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004340 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004495 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005210 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003257 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003308 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005238 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004209 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006835 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008293 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006800 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003173 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005400 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003292 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003279 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004340 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005000 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004182 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005656 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004946 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004698 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006154 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005238 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006800 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005210 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003257 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008293 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004495 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003308 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004209 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006835 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003173 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005400 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004000 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0000 % Double Excitation Contribution (+/-): 0.1217 % / 0.8783 % ||T1||/||T2|| : 9.9497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.691335 | | 7 2 | 1 1 | 10 | | -0.691336 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029376 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.021015 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029376 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9250 % Double Excitation Contribution (+/-): 0.6157 % / 95.4593 % ||T1||/||T2|| : 0.2021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.125416 | | 8 1 | 1 3 | 7 | | -0.142660 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.670155 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.670146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.039623 Printed all double excitations greater than 0.196036 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3887759946037193 Iter. 1: Coupled cluster CC3 energy : -109.4107450956773420 Iter. 2: Coupled cluster CC3 energy : -109.4087093533957074 Iter. 3: Coupled cluster CC3 energy : -109.4094003343984980 Iter. 4: Coupled cluster CC3 energy : -109.4094582334047487 Iter. 5: Coupled cluster CC3 energy : -109.4094663286628730 Iter. 6: Coupled cluster CC3 energy : -109.4094725134811767 Iter. 7: Coupled cluster CC3 energy : -109.4094745934428232 Iter. 8: Coupled cluster CC3 energy : -109.4094747951455702 Iter. 9: Coupled cluster CC3 energy : -109.4094748696133905 Iter. 10: Coupled cluster CC3 energy : -109.4094748880548025 Iter. 11: Coupled cluster CC3 energy : -109.4094748985828147 Iter. 12: Coupled cluster CC3 energy : -109.4094748989980559 CC3 energy converged to within 0.10D-07 is -109.409474898998 Final 2-norm of the CC vector function: 2.86679829D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3887759946 Total CC3 energy: -109.4094748990 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.787289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6480306849 17.6338119456 2 0.6698505679 18.2275611659 3 0.7225178654 19.6607112346 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.761444214138322 @@ 1 2 -108.739624331116616 @@ 1 3 -108.686957033575979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2084 % Double Excitation Contribution : 86.7916 % ||T1||/||T2|| : 0.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.316497 | | 2 2 | 1 1 | 40 | | -0.111990 | | 3 3 | 1 1 | 47 | | -0.111990 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.332113 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.332113 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.698778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.072687 Printed all double excitations greater than 0.186324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5053 % Double Excitation Contribution : 15.4947 % ||T1||/||T2|| : 2.3353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.911441 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.084548 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108261 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.084548 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108261 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.201408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.183854 Printed all double excitations greater than 0.078727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1318 % Double Excitation Contribution : 88.8682 % ||T1||/||T2|| : 0.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.273533 | | 1 1 | 2 3 | 28 | | -0.141016 | | 5 5 | 1 2 | 68 | | 0.113639 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.206609 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.206609 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.588111 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.588111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.066729 Printed all double excitations greater than 0.188540 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= 0.722518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649653 17.677948 2 0.670123 18.234968 3 0.724712 19.720415 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= 0.724712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649603 17.676595 2 0.670117 18.234813 3 0.724644 19.718576 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.684830537429605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4073 % Double Excitation Contribution : 85.5927 % ||T1||/||T2|| : 0.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.333965 | | 2 2 | 1 1 | 40 | | -0.113264 | | 3 3 | 1 1 | 47 | | -0.113264 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.329635 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.329635 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.693003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.075914 Printed all double excitations greater than 0.185033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9796 % Double Excitation Contribution : 16.0204 % ||T1||/||T2|| : 2.2895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.908570 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.090282 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.107304 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.090282 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.107304 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.212681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.183281 Printed all double excitations greater than 0.080051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8894 % Double Excitation Contribution : 89.1106 % ||T1||/||T2|| : 0.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.265714 | | 1 1 | 2 3 | 28 | | -0.144643 | | 5 5 | 1 2 | 68 | | 0.116875 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.208775 | | 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.208775 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.588352 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.588352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.065998 Printed all double excitations greater than 0.188797 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= 0.670117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650906 17.712054 2 0.670346 18.241036 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= 0.670346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650901 17.711919 2 0.670345 18.241021 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 -108.739129677020117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5672 % Double Excitation Contribution : 84.4328 % ||T1||/||T2|| : 0.4294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.350211 | | 2 2 | 1 1 | 40 | | -0.114269 | | 3 3 | 1 1 | 47 | | -0.114269 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.327187 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.327187 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.687421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.078911 Printed all double excitations greater than 0.183775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4146 % Double Excitation Contribution : 16.5854 % ||T1||/||T2|| : 2.2426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.905465 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.095677 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.106464 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.095677 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.106464 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.223232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.182663 Printed all double excitations greater than 0.081450 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651351 17.724171 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651342 17.723920 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 -108.758132811072429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0113 % Double Excitation Contribution : 83.9887 % ||T1||/||T2|| : 0.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.356260 | | 2 2 | 1 1 | 40 | | -0.114620 | | 3 3 | 1 1 | 47 | | -0.114620 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.326281 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.326281 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.685266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.080028 Printed all double excitations greater than 0.183291 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.769350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6238994998 16.9771689967 2 0.7390722960 20.1111802045 3 0.7597873257 20.6748648364 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.785575399226417 @@ 1 2 -108.670402603030041 @@ 1 3 -108.649687573338426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0371 % Double Excitation Contribution (+/-): 0.4332 % / 1.5297 % ||T1||/||T2|| : 7.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.956960 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052313 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9862 % Double Excitation Contribution (+/-): 0.4833 % / 1.5304 % ||T1||/||T2|| : 6.9755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.653866 | | 2 2 | 1 1 | 40 | | -0.312487 | | 3 3 | 1 1 | 47 | | -0.312487 | | 5 5 | 1 2 | 68 | | -0.559257 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033216 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033216 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.040250 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.033313 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.033313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7909 % Double Excitation Contribution (+/-): 1.8721 % / 1.3370 % ||T1||/||T2|| : 5.4919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.408806 | | 2 2 | 1 1 | 40 | | 0.607145 | | 3 3 | 1 1 | 47 | | 0.607145 | | 5 5 | 1 2 | 68 | | -0.227804 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.117283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035828 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= 0.759787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623913 16.977531 2 0.739083 20.111459 3 0.759808 20.675430 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.649666814863608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0385 % Double Excitation Contribution (+/-): 0.4328 % / 1.5287 % ||T1||/||T2|| : 7.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.956980 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052292 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9867 % Double Excitation Contribution (+/-): 0.4828 % / 1.5306 % ||T1||/||T2|| : 6.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.654050 | | 2 2 | 1 1 | 40 | | -0.312204 | | 3 3 | 1 1 | 47 | | -0.312204 | | 5 5 | 1 2 | 68 | | -0.559377 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033211 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033211 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.040194 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.033330 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.033330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7907 % Double Excitation Contribution (+/-): 1.8726 % / 1.3367 % ||T1||/||T2|| : 5.4917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.408529 | | 2 2 | 1 1 | 40 | | 0.607272 | | 3 3 | 1 1 | 47 | | 0.607272 | | 5 5 | 1 2 | 68 | | -0.227569 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.117300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035829 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= 0.739083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623946 16.978436 2 0.739160 20.113572 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.670314718397648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0417 % Double Excitation Contribution (+/-): 0.4320 % / 1.5262 % ||T1||/||T2|| : 7.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.957025 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052235 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9980 % Double Excitation Contribution (+/-): 0.4771 % / 1.5248 % ||T1||/||T2|| : 6.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.654341 | | 2 2 | 1 1 | 40 | | -0.311986 | | 3 3 | 1 1 | 47 | | -0.311986 | | 5 5 | 1 2 | 68 | | -0.559395 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033102 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033102 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.039610 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.033204 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.033204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028298 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624148 16.983927 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624148 16.983932 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 -108.785326870682070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0626 % Double Excitation Contribution (+/-): 0.4278 % / 1.5096 % ||T1||/||T2|| : 7.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.957235 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.051868 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.051868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027838 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.757241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4900672070 13.3354070596 2 0.6916268845 18.8201248830 3 0.7084413614 19.2776700763 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.919407691951946 @@ 2 2 -108.717848014536173 @@ 2 3 -108.701033537561315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7171 % Double Excitation Contribution : 24.2829 % ||T1||/||T2|| : 1.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.854852 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.352021 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.185422 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.176750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.174031 Printed all double excitations greater than 0.098555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6787 % Double Excitation Contribution : 6.3213 % ||T1||/||T2|| : 3.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.963739 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080689 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056502 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.086614 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.056480 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8837 % Double Excitation Contribution : 77.1163 % ||T1||/||T2|| : 0.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.167044 | | 2 1 | 1 3 | 15 | | -0.267101 | | 6 5 | 1 2 | 46 | | 0.351530 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.480660 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.215830 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.637075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.095674 Printed all double excitations greater than 0.175632 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= 0.708441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490355 13.343243 2 0.691946 18.828820 3 0.710007 19.320273 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= 0.710007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490346 13.343003 2 0.691938 18.828581 3 0.709964 19.319106 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.699510794359853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9432 % Double Excitation Contribution : 24.0568 % ||T1||/||T2|| : 1.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.856164 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.350143 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.184443 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.175598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.174291 Printed all double excitations greater than 0.098095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7933 % Double Excitation Contribution : 6.2067 % ||T1||/||T2|| : 3.8874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.964464 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080573 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056397 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.083305 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.056171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193694 Printed all double excitations greater than 0.049827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9596 % Double Excitation Contribution : 77.0404 % ||T1||/||T2|| : 0.5459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.157408 | | 2 1 | 1 3 | 15 | | -0.276704 | | 6 5 | 1 2 | 46 | | 0.349593 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.482952 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.213037 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.635212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.095832 Printed all double excitations greater than 0.175545 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= 0.691938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490450 13.345832 2 0.692051 18.831670 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= 0.692051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490450 13.345815 2 0.692051 18.831653 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 -108.717424368051823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0255 % Double Excitation Contribution : 23.9745 % ||T1||/||T2|| : 1.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.856640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.349456 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.184115 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.175134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.174385 Printed all double excitations greater than 0.097927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8287 % Double Excitation Contribution : 6.1713 % ||T1||/||T2|| : 3.8992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.964685 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080527 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056355 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.082249 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.056091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049684 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491535 13.375348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491530 13.375207 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 -108.917945065467180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8556 % Double Excitation Contribution : 23.1444 % ||T1||/||T2|| : 1.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.861435 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.342468 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.180560 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.170728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.175335 Printed all double excitations greater than 0.096217 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.730304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126922830 11.2299282719 2 0.6331323563 17.2284078019 3 0.6679315050 18.1753408091 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.996782616045408 @@ 2 2 -108.776342542739442 @@ 2 3 -108.741543393975761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9632 % Double Excitation Contribution (+/-): 0.3111 % / 2.7257 % ||T1||/||T2|| : 5.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964428 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047721 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.039587 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.102422 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.057866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9215 % Double Excitation Contribution (+/-): 19.3954 % / 72.6831 % ||T1||/||T2|| : 0.2933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.077851 | | 2 1 | 1 3 | 15 | | -0.249653 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.560493 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.419733 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.569872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.056290 Printed all double excitations greater than 0.191915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.3250 % / 1.2799 % ||T1||/||T2|| : 7.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.970154 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028690 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.030879 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.029826 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.667932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412830 11.233671 2 0.635219 17.285193 3 0.668284 18.184928 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= 0.668284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412830 11.233688 2 0.635209 17.284903 3 0.668283 18.184893 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 -108.741192367966477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9931 % Double Excitation Contribution (+/-): 0.3094 % / 2.6976 % ||T1||/||T2|| : 5.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047509 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.039416 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.101689 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.057357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2123 % Double Excitation Contribution (+/-): 19.1562 % / 72.6315 % ||T1||/||T2|| : 0.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.082115 | | 2 1 | 1 3 | 15 | | -0.254060 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.559614 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.417033 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.570639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.057314 Printed all double excitations greater than 0.191612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4265 % Double Excitation Contribution (+/-): 0.3203 % / 1.2531 % ||T1||/||T2|| : 7.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.970092 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028599 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029168 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.029702 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025088 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= 0.635209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412900 11.235582 2 0.636277 17.313982 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= 0.636277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412902 11.235630 2 0.636246 17.313125 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.773229247473637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0077 % Double Excitation Contribution (+/-): 0.3084 % / 2.6839 % ||T1||/||T2|| : 5.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.964672 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047405 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.039319 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.101330 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.057115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3639 % Double Excitation Contribution (+/-): 19.0282 % / 72.6080 % ||T1||/||T2|| : 0.3021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.084069 | | 2 1 | 1 3 | 15 | | -0.256382 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.559157 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.415581 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.571053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.057841 Printed all double excitations greater than 0.191454 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413366 11.248265 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413367 11.248281 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 -108.996108152444208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0975 % Double Excitation Contribution (+/-): 0.3029 % / 2.5996 % ||T1||/||T2|| : 5.7838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.965169 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.046730 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038776 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.099092 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.055581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034074 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.757241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4900672070 13.3354070596 2 0.6916268845 18.8201248830 3 0.7084413614 19.2776700763 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.919407691951960 @@ 3 2 -108.717848014536173 @@ 3 3 -108.701033537561315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7171 % Double Excitation Contribution : 24.2829 % ||T1||/||T2|| : 1.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.854852 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.185422 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.352021 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.176750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.174031 Printed all double excitations greater than 0.098555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6787 % Double Excitation Contribution : 6.3213 % ||T1||/||T2|| : 3.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.963739 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056502 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080689 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.086614 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.056480 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8837 % Double Excitation Contribution : 77.1163 % ||T1||/||T2|| : 0.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.167044 | | 3 1 | 1 3 | 15 | | -0.267101 | | 7 5 | 1 2 | 46 | | 0.351530 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.480660 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.637075 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.215830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.095674 Printed all double excitations greater than 0.175632 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= 0.708441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490355 13.343243 2 0.691946 18.828820 3 0.710007 19.320273 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= 0.710007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490346 13.343003 2 0.691938 18.828581 3 0.709964 19.319106 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.699510794359853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9432 % Double Excitation Contribution : 24.0568 % ||T1||/||T2|| : 1.7767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.856164 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.184443 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.350143 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.175598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.174291 Printed all double excitations greater than 0.098095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7933 % Double Excitation Contribution : 6.2067 % ||T1||/||T2|| : 3.8874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.964464 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056397 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080573 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.083305 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.056171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193694 Printed all double excitations greater than 0.049827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9596 % Double Excitation Contribution : 77.0404 % ||T1||/||T2|| : 0.5459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.157408 | | 3 1 | 1 3 | 15 | | -0.276704 | | 7 5 | 1 2 | 46 | | 0.349593 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482952 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.635212 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.213037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.095832 Printed all double excitations greater than 0.175545 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= 0.691938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490450 13.345832 2 0.692051 18.831670 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= 0.692051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490450 13.345815 2 0.692051 18.831653 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 -108.717424368051823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0255 % Double Excitation Contribution : 23.9745 % ||T1||/||T2|| : 1.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.856640 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.184115 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.349456 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.175134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.174385 Printed all double excitations greater than 0.097927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8287 % Double Excitation Contribution : 6.1713 % ||T1||/||T2|| : 3.8992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.964685 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056355 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080527 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.082249 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.056091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049684 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491535 13.375348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491530 13.375207 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 -108.917945065467194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8556 % Double Excitation Contribution : 23.1444 % ||T1||/||T2|| : 1.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.861435 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.180560 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.342468 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.170728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.175335 Printed all double excitations greater than 0.096217 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.730304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126922830 11.2299282719 2 0.6331323563 17.2284078019 3 0.6679315050 18.1753408091 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.996782616045422 @@ 3 2 -108.776342542739442 @@ 3 3 -108.741543393975761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9632 % Double Excitation Contribution (+/-): 0.3111 % / 2.7257 % ||T1||/||T2|| : 5.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.102422 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047721 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.039587 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.057866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9215 % Double Excitation Contribution (+/-): 19.3954 % / 72.6831 % ||T1||/||T2|| : 0.2933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.077851 | | 3 1 | 1 3 | 15 | | -0.249653 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.560493 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.419733 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.569872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.056290 Printed all double excitations greater than 0.191915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.3250 % / 1.2799 % ||T1||/||T2|| : 7.8300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.970154 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028690 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.030879 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.029826 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.667932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412830 11.233671 2 0.635219 17.285193 3 0.668284 18.184928 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= 0.668284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412830 11.233688 2 0.635209 17.284903 3 0.668283 18.184893 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 -108.741192367966477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9931 % Double Excitation Contribution (+/-): 0.3094 % / 2.6976 % ||T1||/||T2|| : 5.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.101689 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047509 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.039416 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.057357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2123 % Double Excitation Contribution (+/-): 19.1562 % / 72.6315 % ||T1||/||T2|| : 0.2991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.082115 | | 3 1 | 1 3 | 15 | | -0.254060 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.559614 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.417033 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.570639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.057314 Printed all double excitations greater than 0.191612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4265 % Double Excitation Contribution (+/-): 0.3203 % / 1.2531 % ||T1||/||T2|| : 7.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.970092 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028599 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029168 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.029702 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025088 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= 0.635209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412900 11.235582 2 0.636277 17.313982 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= 0.636277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412902 11.235630 2 0.636246 17.313125 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.773229247473651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0077 % Double Excitation Contribution (+/-): 0.3084 % / 2.6839 % ||T1||/||T2|| : 5.6938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.964672 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.101330 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047405 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.039319 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.057115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3639 % Double Excitation Contribution (+/-): 19.0282 % / 72.6080 % ||T1||/||T2|| : 0.3021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.084069 | | 3 1 | 1 3 | 15 | | -0.256382 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.559157 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.415581 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.571053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.057841 Printed all double excitations greater than 0.191454 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413366 11.248265 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413367 11.248281 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 -108.996108152444222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0975 % Double Excitation Contribution (+/-): 0.3029 % / 2.5996 % ||T1||/||T2|| : 5.7838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.965169 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.099092 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.046730 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038776 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.055581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034074 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.810299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6923313223 18.8392936126 2 0.7646706690 20.8077473685 3 0.7766482447 21.1336737820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.717143576665237 @@ 4 2 -108.644804229988168 @@ 4 3 -108.632826654318620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5208 % Double Excitation Contribution : 99.4792 % ||T1||/||T2|| : 0.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.018426 | | 3 2 | 1 1 | 10 | | -0.018426 | | 4 1 | 1 3 | 7 | | -0.061583 | | 8 5 | 1 2 | 27 | | 0.021205 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.309385 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.908134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.014434 Printed all double excitations greater than 0.199478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.0791 % Double Excitation Contribution : 34.9209 % ||T1||/||T2|| : 1.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.567785 | | 3 2 | 1 1 | 10 | | 0.567785 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.299432 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.200724 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.299426 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.200730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.161343 Printed all double excitations greater than 0.118188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2865 % Double Excitation Contribution : 25.7135 % ||T1||/||T2|| : 1.6997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.607545 | | 3 2 | 1 1 | 10 | | 0.607545 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.215753 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.215756 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.215753 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.215756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.172379 Printed all double excitations greater than 0.101417 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= 0.776648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693635 18.874769 2 0.764988 20.816374 3 0.776969 21.142407 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= 0.776969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693623 18.874435 2 0.764985 20.816298 3 0.776966 21.142329 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 -108.632508584531422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5271 % Double Excitation Contribution : 99.4729 % ||T1||/||T2|| : 0.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.018792 | | 3 2 | 1 1 | 10 | | -0.018792 | | 4 1 | 1 3 | 7 | | -0.061811 | | 8 5 | 1 2 | 27 | | 0.021345 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.310907 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.907669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.014520 Printed all double excitations greater than 0.199472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4640 % Double Excitation Contribution : 34.5360 % ||T1||/||T2|| : 1.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.569486 | | 3 2 | 1 1 | 10 | | 0.569486 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.297393 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.199354 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.297382 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.199365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.161820 Printed all double excitations greater than 0.117535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6838 % Double Excitation Contribution : 25.3162 % ||T1||/||T2|| : 1.7176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.609186 | | 3 2 | 1 1 | 10 | | 0.609186 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.213594 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.213599 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.213594 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.213599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.172840 Printed all double excitations greater than 0.100630 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= 0.764985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694079 18.886850 2 0.765096 20.819331 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= 0.765096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694075 18.886735 2 0.765095 20.819305 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 -108.644379485200076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5292 % Double Excitation Contribution : 99.4708 % ||T1||/||T2|| : 0.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.018920 | | 3 2 | 1 1 | 10 | | -0.018920 | | 4 1 | 1 3 | 7 | | -0.061889 | | 8 5 | 1 2 | 27 | | 0.021396 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.311423 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.907502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.014549 Printed all double excitations greater than 0.199470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5940 % Double Excitation Contribution : 34.4060 % ||T1||/||T2|| : 1.3808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.570059 | | 3 2 | 1 1 | 10 | | 0.570059 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.296698 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.198888 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.296678 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.198907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.161980 Printed all double excitations greater than 0.117313 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.694075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696692 18.957945 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696598 18.955388 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.712877180302996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5428 % Double Excitation Contribution : 99.4572 % ||T1||/||T2|| : 0.0739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.019725 | | 3 2 | 1 1 | 10 | | -0.019725 | | 4 1 | 1 3 | 7 | | -0.062371 | | 8 5 | 1 2 | 27 | | 0.021666 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.314340 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.906592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.014735 Printed all double excitations greater than 0.199456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.784919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6538929670 17.7933327574 2 0.6646057805 18.0848432417 3 0.7079523690 19.2643639164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.755581931993248 @@ 4 2 -108.744869118486463 @@ 4 3 -108.701522529953820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7922 % Double Excitation Contribution (+/-): 0.0916 % / 98.1162 % ||T1||/||T2|| : 0.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.092525 | | 3 2 | 1 1 | 10 | | -0.092525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487463 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455437 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487463 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.026775 Printed all double excitations greater than 0.198200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution (+/-): 0.6694 % / 99.2393 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.021316 | | 3 2 | 1 1 | 10 | | -0.021316 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.288940 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.890972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.006046 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5272 % Double Excitation Contribution (+/-): 0.3194 % / 90.1534 % ||T1||/||T2|| : 0.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.215304 | | 3 2 | 1 1 | 10 | | 0.215304 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.476273 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.407244 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.476273 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.407244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.061732 Printed all double excitations greater than 0.190234 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= 0.707952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655866 17.847028 2 0.667642 18.167472 3 0.710050 19.321453 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= 0.710050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655814 17.845615 2 0.667562 18.165286 3 0.709999 19.320058 Converged root to diff. 0.000051 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.699475809783735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8449 % Double Excitation Contribution (+/-): 0.0916 % / 98.0636 % ||T1||/||T2|| : 0.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.093924 | | 3 2 | 1 1 | 10 | | -0.093924 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487274 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455218 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487274 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.027165 Printed all double excitations greater than 0.198147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0887 % Double Excitation Contribution (+/-): 0.6719 % / 99.2394 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.021006 | | 3 2 | 1 1 | 10 | | -0.021006 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.292657 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.890590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.005958 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0099 % Double Excitation Contribution (+/-): 0.3165 % / 89.6735 % ||T1||/||T2|| : 0.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.220784 | | 3 2 | 1 1 | 10 | | 0.220784 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.476226 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.405718 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.476226 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.405718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.063277 Printed all double excitations greater than 0.189726 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= 0.667562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656866 17.874232 2 0.669164 18.208889 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= 0.669164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656827 17.873178 2 0.669105 18.207266 Converged root to diff. 0.000060 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.740370176744904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8732 % Double Excitation Contribution (+/-): 0.0916 % / 98.0352 % ||T1||/||T2|| : 0.1382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.094667 | | 3 2 | 1 1 | 10 | | -0.094667 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487200 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455074 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487200 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.027373 Printed all double excitations greater than 0.198118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0881 % Double Excitation Contribution (+/-): 0.6732 % / 99.2388 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.020927 | | 3 2 | 1 1 | 10 | | -0.020927 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.294491 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.890415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.005936 Printed all double excitations greater than 0.199912 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657125 17.881293 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657118 17.881098 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 -108.752356611128050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8751 % Double Excitation Contribution (+/-): 0.0916 % / 98.0333 % ||T1||/||T2|| : 0.1382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.094716 | | 3 2 | 1 1 | 10 | | -0.094716 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487190 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.455059 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487190 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.455059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.027387 Printed all double excitations greater than 0.198116 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.690912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3713907688 10.1060569020 2 0.5514671889 15.0061855551 3 0.6852136840 18.6456128210 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.038084130190839 @@ 5 2 -108.858007710143809 @@ 5 3 -108.724261215007004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9423 % Double Excitation Contribution : 4.0577 % ||T1||/||T2|| : 4.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.683766 | | 7 3 | 1 1 | 51 | | 0.683766 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.071734 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.046109 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.071734 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.046109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195900 Printed all double excitations greater than 0.040288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9876 % Double Excitation Contribution : 4.0124 % ||T1||/||T2|| : 4.8911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.221254 | | 6 2 | 1 1 | 43 | | 0.653664 | | 7 3 | 1 1 | 51 | | 0.653664 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.059112 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048271 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059112 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3323 % Double Excitation Contribution : 7.6677 % ||T1||/||T2|| : 3.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946312 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067885 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078581 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.100108 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.100108 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.056685 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.056685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192179 Printed all double excitations greater than 0.055381 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= 0.685214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371432 10.107169 2 0.551562 15.008764 3 0.685226 18.645938 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.724249271391841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9431 % Double Excitation Contribution : 4.0569 % ||T1||/||T2|| : 4.8630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.683766 | | 7 3 | 1 1 | 51 | | 0.683766 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.071714 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.046098 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.071714 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.046098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9882 % Double Excitation Contribution : 4.0118 % ||T1||/||T2|| : 4.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.221310 | | 6 2 | 1 1 | 43 | | 0.653648 | | 7 3 | 1 1 | 51 | | 0.653648 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.059094 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048266 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059094 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3358 % Double Excitation Contribution : 7.6642 % ||T1||/||T2|| : 3.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946336 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067865 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078559 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.100079 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.100079 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.056676 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.056676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192183 Printed all double excitations greater than 0.055368 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= 0.551562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372333 10.131697 2 0.553628 15.064988 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= 0.553628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372320 10.131354 2 0.553600 15.064226 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 -108.855874772819035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9708 % Double Excitation Contribution : 4.0292 % ||T1||/||T2|| : 4.8805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.683828 | | 7 3 | 1 1 | 51 | | 0.683828 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070910 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.045917 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070910 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.045917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0032 % Double Excitation Contribution : 3.9968 % ||T1||/||T2|| : 4.9010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.223836 | | 6 2 | 1 1 | 43 | | 0.653082 | | 7 3 | 1 1 | 51 | | 0.653082 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.058448 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048127 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058448 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039984 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373400 10.160730 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373394 10.160574 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 -109.036080665328839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0032 % Double Excitation Contribution : 3.9968 % ||T1||/||T2|| : 4.9010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.683903 | | 7 3 | 1 1 | 51 | | 0.683903 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040089 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040089 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.069982 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.045706 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.069982 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.045706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.039984 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.656984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737854889 7.4500821297 2 0.3181768177 8.6580316336 3 0.6507993881 17.7091521941 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.135689410092240 @@ 5 2 -109.091298081281977 @@ 5 3 -108.758675510863867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.1596 % / 0.4801 % ||T1||/||T2|| : 12.4621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.686648 | | 7 3 | 1 1 | 51 | | 0.686648 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003430 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004606 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004606 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003430 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003872 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003872 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009107 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003301 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004051 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005773 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003702 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004220 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011920 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003584 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006025 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004092 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005230 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003702 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004051 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003584 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006025 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004220 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004092 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005230 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009107 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008843 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003400 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004552 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003246 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010586 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003301 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011920 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005773 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003860 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004125 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004125 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003470 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011255 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003646 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011255 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003646 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003278 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003278 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008095 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005588 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004113 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004594 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003960 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003657 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004947 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005601 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008095 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003869 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005537 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004211 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010894 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003283 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004702 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003565 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003300 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003859 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010023 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003356 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011661 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008026 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004211 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005268 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011661 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011255 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003646 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003470 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011255 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003646 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003278 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003278 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005588 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004113 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004594 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003960 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003657 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004947 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008095 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005601 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008095 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011661 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003869 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005537 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008026 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011661 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004211 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004211 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010894 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003283 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004702 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003565 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003300 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003859 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010023 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003356 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005268 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003702 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003702 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010586 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008843 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003400 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004552 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.1124 % / 0.5639 % ||T1||/||T2|| : 12.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.690324 | | 7 3 | 1 1 | 51 | | -0.690324 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003405 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004624 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004624 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003405 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003840 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003840 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004121 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013949 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003428 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003861 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004771 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011919 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004292 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005412 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005478 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003340 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003330 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003623 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004247 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011700 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003488 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005838 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004271 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005043 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004145 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003554 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003671 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003623 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004771 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003488 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005838 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003330 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004247 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004271 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005043 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003554 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006679 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004121 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011919 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004292 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005412 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004145 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003671 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004805 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013949 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003428 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003861 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011700 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005478 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003340 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003323 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003825 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003323 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003825 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003481 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011460 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003711 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004761 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003328 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005220 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004246 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003366 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004708 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004061 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003682 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004853 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003437 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005527 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007902 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003816 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005400 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005936 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003838 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003585 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004172 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003717 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011286 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003313 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004745 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003459 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004057 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010317 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003372 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011485 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004086 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005212 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004761 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003481 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011460 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003711 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003328 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005220 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004246 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003366 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004708 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004061 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003682 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004853 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003437 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005527 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007902 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004086 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003717 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003816 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003585 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005400 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005936 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003838 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011485 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004172 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011286 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003313 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004745 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003459 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004057 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010317 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003372 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005212 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004977 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006537 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003480 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004710 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005650 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004962 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004545 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007249 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003645 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004977 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006537 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003480 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004710 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006679 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005650 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004805 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003645 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004962 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004545 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6144 % Double Excitation Contribution (+/-): 0.3790 % / 2.0065 % ||T1||/||T2|| : 6.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946277 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.046810 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.046810 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.044284 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.031829 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.044284 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.031829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.030891 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= 0.650799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273802 7.450520 2 0.318203 8.658748 3 0.650811 17.709464 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.758664039647456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.1596 % / 0.4801 % ||T1||/||T2|| : 12.4621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.686647 | | 7 3 | 1 1 | 51 | | 0.686647 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003430 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004606 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004606 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003430 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003872 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003872 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009107 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003301 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004051 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005774 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003702 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004220 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011920 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003584 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006025 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004092 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005230 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003702 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004051 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003584 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006025 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004220 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004092 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005230 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009107 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008843 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003400 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004552 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003246 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010586 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003301 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011920 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005774 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003860 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004125 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004125 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003470 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011255 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003646 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011255 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003646 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003278 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003278 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008095 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005588 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004113 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004594 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003960 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003657 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004947 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005601 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008095 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003869 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005537 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004211 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010893 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003283 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004702 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003565 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003300 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003859 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010023 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003356 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011661 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008026 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004211 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005268 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011661 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011255 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003646 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003470 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011255 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003646 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003278 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003278 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005588 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004113 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004594 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003960 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003657 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004947 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008095 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005601 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008095 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011661 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003869 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005537 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008026 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011661 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004211 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004211 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010893 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003283 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004702 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003565 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003300 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003859 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010023 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003356 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005268 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003702 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003702 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010586 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008843 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003400 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004552 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.1124 % / 0.5639 % ||T1||/||T2|| : 12.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.690324 | | 7 3 | 1 1 | 51 | | -0.690324 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003405 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004624 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004624 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003405 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003840 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003840 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004121 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013949 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003428 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003861 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004771 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011919 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004292 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005412 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005478 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003340 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003330 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003623 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004247 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011700 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003488 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005838 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004271 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005043 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004145 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003554 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003671 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003623 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004771 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003488 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005838 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003330 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004247 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004271 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005043 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003554 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006679 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004121 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011919 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004292 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005412 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004145 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003671 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004805 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013949 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003428 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003861 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011700 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005478 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003340 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003323 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003825 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003323 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003825 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003481 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011460 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003711 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004761 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003328 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005220 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004246 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003366 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004708 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004061 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003682 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004853 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003437 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005527 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007902 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003816 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005400 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005936 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003838 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003585 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004172 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003717 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011286 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003313 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004745 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003459 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004057 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010317 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003372 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011485 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004086 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005212 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004761 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003481 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011460 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003711 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003328 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005220 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004246 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003366 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004708 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004061 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003682 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004853 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003437 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005527 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007902 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004086 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003717 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003816 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003585 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005400 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005936 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003838 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011485 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004172 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011286 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003313 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004745 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003459 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004057 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010317 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003372 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005212 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004977 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006537 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003480 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004710 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005650 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004962 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004545 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007249 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003645 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004977 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006537 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003480 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004710 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006679 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005650 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004805 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003645 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004962 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004545 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6154 % Double Excitation Contribution (+/-): 0.3788 % / 2.0057 % ||T1||/||T2|| : 6.3982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.946291 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.046795 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.046795 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.044276 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.031825 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.044276 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.031825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 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= 0.318203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274728 7.475722 2 0.319594 8.696607 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= 0.319594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274725 7.475645 2 0.319590 8.696483 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 -109.089885010971244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3655 % Double Excitation Contribution (+/-): 0.1587 % / 0.4758 % ||T1||/||T2|| : 12.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.686540 | | 7 3 | 1 1 | 51 | | 0.686540 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003427 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004598 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004598 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003427 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003878 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003878 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008983 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003265 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004002 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005748 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003692 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004122 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011797 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003552 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005979 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004060 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005193 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003692 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004002 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003552 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005979 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004122 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004060 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005193 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008983 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008770 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003390 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004530 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003238 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010598 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003265 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011797 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005748 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003867 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004135 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003867 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004135 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003446 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011214 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003642 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011214 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003642 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003273 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003273 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008054 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005544 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004083 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004585 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003952 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003649 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004937 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005549 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008054 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003870 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005536 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004207 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010778 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003260 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004668 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003507 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003251 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003793 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009947 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003334 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011623 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008005 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004207 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005259 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011623 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011214 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003642 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003446 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011214 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003642 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003273 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003273 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005544 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004083 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004585 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003952 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003649 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004937 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008054 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005549 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008054 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011623 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003870 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005536 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008005 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011623 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004207 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004207 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010778 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003260 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004668 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003507 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003251 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003793 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009947 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003334 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005259 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003692 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003692 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010598 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008770 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003390 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004530 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3283 % Double Excitation Contribution (+/-): 0.1112 % / 0.5605 % ||T1||/||T2|| : 12.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.690248 | | 7 3 | 1 1 | 51 | | -0.690248 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003407 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004623 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004623 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.003407 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003849 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003849 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004236 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014030 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003486 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003895 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004719 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011845 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004295 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005397 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005445 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003331 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003328 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003614 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004185 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011571 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003454 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005795 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004238 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005002 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004139 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003537 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003660 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003614 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004719 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003454 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005795 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003328 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004185 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004238 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005002 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003537 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006549 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004236 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011845 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004295 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005397 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004139 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003660 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004756 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014030 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003486 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003895 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011571 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005445 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003331 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003333 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003836 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003333 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003836 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003459 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011415 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003706 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004749 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003322 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005185 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004218 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003355 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004701 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004056 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003674 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004845 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003421 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005482 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007860 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003820 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005400 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005926 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003829 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003576 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004167 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003703 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011182 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003293 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004716 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003412 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003985 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010246 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003351 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011439 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003282 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004080 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005199 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004749 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003459 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011415 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003706 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003322 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005185 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004218 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003355 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004701 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004056 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003674 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004845 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003421 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005482 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007860 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003282 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004080 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003703 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003820 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003576 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005400 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005926 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003829 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011439 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004167 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011182 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003293 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004716 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003412 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003985 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010246 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003351 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005199 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004961 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006513 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003465 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004682 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005604 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004961 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004526 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007221 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003620 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004961 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006513 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003465 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004682 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006549 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005604 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004756 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003620 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004961 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004526 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274840 7.478771 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274840 7.478765 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 -109.134635333886493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.1586 % / 0.4752 % ||T1||/||T2|| : 12.5211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.686536 | | 7 3 | 1 1 | 51 | | 0.686536 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.003426 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004597 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004597 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.003426 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003877 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003877 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008968 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003261 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004000 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005743 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003690 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004113 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011781 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003548 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005974 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004054 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005186 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003690 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004000 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003548 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005974 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004113 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004054 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005186 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008968 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008755 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003388 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004526 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003237 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010598 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003261 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011781 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005743 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003866 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004137 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003866 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004137 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003442 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011208 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003641 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011208 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003641 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003272 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003272 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008050 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005538 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004080 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004584 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003950 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003648 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004936 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005543 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008050 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003870 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005535 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004207 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010768 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003257 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004665 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003502 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003248 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003787 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009941 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003331 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011618 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007999 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004207 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005257 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011618 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011208 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003641 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003442 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011208 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003641 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003272 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003272 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005538 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004080 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004584 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003950 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003648 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004936 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008050 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005543 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008050 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011618 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003870 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005535 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007999 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011618 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004207 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004207 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010768 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003257 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004665 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003502 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003248 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003787 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009941 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003331 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005257 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003690 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003690 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010598 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008755 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003388 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004526 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003184 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.872752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3391774053 9.2294866922 2 0.7347441712 19.9934059379 3 0.8207176426 22.3328631019 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.070297493653513 @@ 6 2 -108.674730727820375 @@ 6 3 -108.588757256352622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3694 % Double Excitation Contribution : 7.6306 % ||T1||/||T2|| : 3.4792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.946241 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167253 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106250 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192218 Printed all double excitations greater than 0.055247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4873 % Double Excitation Contribution : 7.5127 % ||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 | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.949875 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095390 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.057499 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.055293 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.055767 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.075994 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056908 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.063185 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.069104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192341 Printed all double excitations greater than 0.054819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4338 % Double Excitation Contribution : 67.5662 % ||T1||/||T2|| : 0.6928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.299818 | | 5 2 | 1 1 | 25 | | -0.115434 | | 6 1 | 1 2 | 9 | | 0.431743 | | 6 1 | 1 3 | 17 | | -0.122303 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.578194 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.178909 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.470993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.113901 Printed all double excitations greater than 0.164397 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= 0.820718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339302 9.232865 2 0.735093 20.002902 3 0.822204 22.373298 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= 0.822204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339299 9.232788 2 0.735084 20.002665 3 0.822162 22.372171 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.587312702195177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4092 % Double Excitation Contribution : 7.5908 % ||T1||/||T2|| : 3.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.946450 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166713 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105860 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5397 % Double Excitation Contribution : 7.4603 % ||T1||/||T2|| : 3.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.950188 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.094335 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.057358 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.055205 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.055624 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.075870 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056599 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.063050 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.068787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9281 % Double Excitation Contribution : 67.0719 % ||T1||/||T2|| : 0.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.305730 | | 6 1 | 1 2 | 9 | | 0.433133 | | 6 1 | 1 3 | 17 | | -0.121540 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.576111 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.178170 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.468669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.114766 Printed all double excitations greater than 0.163795 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= 0.735084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339504 9.238382 2 0.735637 20.017695 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= 0.735637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339503 9.238354 2 0.735634 20.017613 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 -108.673841128304034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4724 % Double Excitation Contribution : 7.5276 % ||T1||/||T2|| : 3.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.946783 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.165847 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105243 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192325 Printed all double excitations greater than 0.054873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6199 % Double Excitation Contribution : 7.3801 % ||T1||/||T2|| : 3.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.950669 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.092732 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.057163 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.055063 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.055400 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.075667 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056134 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.062837 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.068234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054333 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340393 9.262562 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340391 9.262522 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 -109.069083482081069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7066 % Double Excitation Contribution : 7.2934 % ||T1||/||T2|| : 3.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.948012 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162641 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.102949 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192568 Printed all double excitations greater than 0.054013 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.849809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2902081427 7.8969652729 2 0.7176530337 19.5283324284 3 0.7668168311 20.8661474107 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.119266756258881 @@ 6 2 -108.691821865338213 @@ 6 3 -108.642658067862541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3997 % Double Excitation Contribution (+/-): 0.3000 % / 1.3003 % ||T1||/||T2|| : 7.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.973876 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034414 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060812 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.033157 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6459 % Double Excitation Contribution (+/-): 0.3514 % / 2.0027 % ||T1||/||T2|| : 6.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.964084 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.065413 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031800 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.032350 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.044504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9213 % Double Excitation Contribution (+/-): 14.9375 % / 66.1412 % ||T1||/||T2|| : 0.4831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.280315 | | 5 2 | 1 1 | 25 | | -0.165213 | | 6 1 | 1 2 | 9 | | 0.257475 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.491395 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.366911 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.579808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.086997 Printed all double excitations greater than 0.180087 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= 0.766817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290431 7.903040 2 0.718191 19.542983 3 0.769534 20.940075 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= 0.769534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290429 7.902987 2 0.718181 19.542687 3 0.769459 20.938035 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.640016250837022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4101 % Double Excitation Contribution (+/-): 0.2982 % / 1.2917 % ||T1||/||T2|| : 7.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.973930 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034297 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060512 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032986 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6976 % Double Excitation Contribution (+/-): 0.3449 % / 1.9575 % ||T1||/||T2|| : 6.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.964267 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.063504 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031494 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.032234 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.044009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2442 % Double Excitation Contribution (+/-): 14.7332 % / 66.0226 % ||T1||/||T2|| : 0.4882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | -0.287648 | | 5 2 | 1 1 | 25 | | -0.155594 | | 6 1 | 1 2 | 9 | | 0.261063 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.490095 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.364240 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.579884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.087736 Printed all double excitations greater than 0.179728 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= 0.718181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290559 7.906518 2 0.718491 19.551132 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= 0.718491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290559 7.906512 2 0.718490 19.551101 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 -108.690985125171323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4158 % Double Excitation Contribution (+/-): 0.2971 % / 1.2871 % ||T1||/||T2|| : 7.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.973960 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034240 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060359 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032891 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7255 % Double Excitation Contribution (+/-): 0.3414 % / 1.9331 % ||T1||/||T2|| : 6.5549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.964375 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.062467 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031341 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.032174 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.043680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030163 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291581 7.934321 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291580 7.934303 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 -109.117894607053032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.2897 % / 1.2514 % ||T1||/||T2|| : 7.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.974183 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033759 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059106 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032186 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.872752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3391774053 9.2294866922 2 0.7347441712 19.9934059379 3 0.8207176426 22.3328631019 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.070297493653513 @@ 7 2 -108.674730727820375 @@ 7 3 -108.588757256352636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3694 % Double Excitation Contribution : 7.6306 % ||T1||/||T2|| : 3.4792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.946241 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106250 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167253 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192218 Printed all double excitations greater than 0.055247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4873 % Double Excitation Contribution : 7.5127 % ||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 | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.949875 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095390 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.057499 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.055293 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056908 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.063185 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.055767 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.075994 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.069104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192341 Printed all double excitations greater than 0.054819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4338 % Double Excitation Contribution : 67.5662 % ||T1||/||T2|| : 0.6928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.299818 | | 5 3 | 1 1 | 28 | | -0.115434 | | 7 1 | 1 2 | 9 | | 0.431743 | | 7 1 | 1 3 | 17 | | -0.122303 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.178909 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.578194 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.470993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.113901 Printed all double excitations greater than 0.164397 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= 0.820718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339302 9.232865 2 0.735093 20.002902 3 0.822204 22.373298 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= 0.822204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339299 9.232788 2 0.735084 20.002665 3 0.822162 22.372171 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.587312702195192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4092 % Double Excitation Contribution : 7.5908 % ||T1||/||T2|| : 3.4891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.946450 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105860 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166713 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192259 Printed all double excitations greater than 0.055103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5397 % Double Excitation Contribution : 7.4603 % ||T1||/||T2|| : 3.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.950188 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.094335 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.057358 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.055205 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056599 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.063050 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.055624 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.075870 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.068787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9281 % Double Excitation Contribution : 67.0719 % ||T1||/||T2|| : 0.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.305730 | | 7 1 | 1 2 | 9 | | 0.433133 | | 7 1 | 1 3 | 17 | | -0.121540 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.178170 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.576111 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.468669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.114766 Printed all double excitations greater than 0.163795 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= 0.735084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339504 9.238382 2 0.735637 20.017695 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= 0.735637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339503 9.238354 2 0.735634 20.017613 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 -108.673841128304034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4724 % Double Excitation Contribution : 7.5276 % ||T1||/||T2|| : 3.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.946783 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105243 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.165847 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192325 Printed all double excitations greater than 0.054873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6199 % Double Excitation Contribution : 7.3801 % ||T1||/||T2|| : 3.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.950669 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.092732 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.057163 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.055063 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056134 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.062837 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.055400 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.075667 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.068234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054333 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340393 9.262562 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340391 9.262522 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 -109.069083482081084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7066 % Double Excitation Contribution : 7.2934 % ||T1||/||T2|| : 3.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.948012 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.102949 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162641 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192568 Printed all double excitations greater than 0.054013 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.849809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2902081427 7.8969652729 2 0.7176530337 19.5283324284 3 0.7668168311 20.8661474107 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.119266756258895 @@ 7 2 -108.691821865338198 @@ 7 3 -108.642658067862541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3997 % Double Excitation Contribution (+/-): 0.3000 % / 1.3003 % ||T1||/||T2|| : 7.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.973876 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.033157 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060812 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034414 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6459 % Double Excitation Contribution (+/-): 0.3514 % / 2.0027 % ||T1||/||T2|| : 6.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.964084 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.065413 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031800 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.032350 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.044504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9213 % Double Excitation Contribution (+/-): 14.9375 % / 66.1412 % ||T1||/||T2|| : 0.4831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.280315 | | 5 3 | 1 1 | 28 | | -0.165213 | | 7 1 | 1 2 | 9 | | 0.257475 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.366911 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.491395 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.579808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.086997 Printed all double excitations greater than 0.180087 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= 0.766817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290431 7.903040 2 0.718191 19.542983 3 0.769534 20.940075 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= 0.769534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290429 7.902987 2 0.718181 19.542687 3 0.769459 20.938035 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.640016250837036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4101 % Double Excitation Contribution (+/-): 0.2982 % / 1.2917 % ||T1||/||T2|| : 7.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.973930 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032986 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060512 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034297 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6976 % Double Excitation Contribution (+/-): 0.3449 % / 1.9575 % ||T1||/||T2|| : 6.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.964267 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.063504 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031494 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.032234 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.044009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2442 % Double Excitation Contribution (+/-): 14.7332 % / 66.0226 % ||T1||/||T2|| : 0.4882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | -0.287648 | | 5 3 | 1 1 | 28 | | -0.155594 | | 7 1 | 1 2 | 9 | | 0.261063 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.364240 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.490095 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.579884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.087736 Printed all double excitations greater than 0.179728 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= 0.718181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290559 7.906518 2 0.718491 19.551132 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= 0.718491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290559 7.906512 2 0.718490 19.551101 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 -108.690985125171309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4158 % Double Excitation Contribution (+/-): 0.2971 % / 1.2871 % ||T1||/||T2|| : 7.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.973960 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032891 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060359 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034240 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7255 % Double Excitation Contribution (+/-): 0.3414 % / 1.9331 % ||T1||/||T2|| : 6.5549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.964375 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.062467 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031341 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.032174 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.043680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030163 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291581 7.934321 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291580 7.934303 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 -109.117894607053046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.2897 % / 1.2514 % ||T1||/||T2|| : 7.9931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.974183 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032186 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059106 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033759 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.953509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3542244553 9.6389377509 2 0.3692636229 10.0481743180 3 0.9377966206 25.5187441535 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.055250443654927 @@ 8 2 -109.040211276079219 @@ 8 3 -108.471678278415496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4036 % Double Excitation Contribution : 2.5964 % ||T1||/||T2|| : 6.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.687082 | | 7 2 | 1 1 | 10 | | 0.687082 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007008 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007008 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006521 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006521 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008843 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011374 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008166 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008843 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012761 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009533 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.018958 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015137 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009656 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012425 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022955 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007461 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009656 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014486 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013854 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006465 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012761 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009533 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012425 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022955 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007461 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009656 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.018958 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015137 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009656 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014486 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011374 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008166 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013854 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006465 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007285 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007285 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006504 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022411 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007178 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022411 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007178 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010059 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008713 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009632 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007976 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007559 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009488 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015974 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015974 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007392 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007392 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007241 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007241 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011808 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011808 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008467 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023447 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008467 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011045 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023447 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006504 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022411 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007178 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022411 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007178 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015974 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010059 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008713 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009632 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007976 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007559 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009488 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015974 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007241 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011808 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007392 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007392 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007241 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011808 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023447 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008467 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023447 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008467 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011045 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012761 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011053 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009656 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010091 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009978 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009533 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015704 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006695 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010946 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006585 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007706 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009814 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014486 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018183 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018872 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009656 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011667 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009978 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009533 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011053 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009656 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012761 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007706 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018872 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009656 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010946 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018183 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015704 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006585 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009814 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014486 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006695 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011667 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.006445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8756 % Double Excitation Contribution : 4.1244 % ||T1||/||T2|| : 4.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.683609 | | 7 2 | 1 1 | 10 | | 0.683609 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073727 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046492 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073727 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 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 : 25.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2127 % Double Excitation Contribution : 16.7873 % ||T1||/||T2|| : 2.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.636180 | | 7 2 | 2 1 | 11 | | 0.636146 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.103588 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.103584 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.107385 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.107381 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.114447 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.095279 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.096868 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.095285 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.114451 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.096872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182442 Printed all double excitations greater than 0.081945 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= 0.937797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354349 9.642314 2 0.369407 10.052068 3 0.937936 25.522542 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= 0.937936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354347 9.642285 2 0.369406 10.052035 3 0.937935 25.522511 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 -108.471539857951512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution : 2.5961 % ||T1||/||T2|| : 6.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.687080 | | 7 2 | 1 1 | 10 | | 0.687079 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007008 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007008 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006522 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006522 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008844 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011373 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008169 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008844 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012760 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009531 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.018963 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015149 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009656 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012429 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022964 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007466 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009656 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014485 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013851 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006468 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012760 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009531 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012429 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022964 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007465 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009656 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.018963 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015149 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009656 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014485 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011373 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008169 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013851 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006468 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007288 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007288 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006505 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022407 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007177 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022407 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007177 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010056 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008710 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009633 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007975 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007558 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009487 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015972 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015972 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007390 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007390 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007241 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007241 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011807 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011807 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008466 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023444 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008466 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011043 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023444 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006505 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022407 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007177 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022407 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007177 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015972 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010056 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008710 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009633 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007975 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007558 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009487 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015972 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007241 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011807 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007390 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007390 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007241 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011807 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023444 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008466 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023444 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008466 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011043 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012760 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011066 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009656 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010084 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009969 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009531 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015696 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006694 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010941 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006585 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007688 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009808 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014485 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018175 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018881 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009656 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011660 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009969 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009531 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011066 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009656 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012760 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007688 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018881 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009656 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010941 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018175 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015696 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006585 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009808 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014485 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006694 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011660 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.006445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8802 % Double Excitation Contribution : 4.1198 % ||T1||/||T2|| : 4.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.683620 | | 7 2 | 1 1 | 10 | | 0.683620 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073593 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046460 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073593 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2763 % Double Excitation Contribution : 16.7237 % ||T1||/||T2|| : 2.2315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 19 | | 0.636405 | | 7 2 | 2 1 | 11 | | 0.636375 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.103519 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.103515 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.106908 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.106904 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.114327 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.094964 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.096766 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.094969 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.114331 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.096770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.182512 Printed all double excitations greater than 0.081789 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= 0.369406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357866 9.738017 2 0.373416 10.161175 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= 0.373416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357847 9.737509 2 0.373395 10.160595 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 -109.036079884092331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4141 % Double Excitation Contribution : 2.5859 % ||T1||/||T2|| : 6.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.686951 | | 7 2 | 1 1 | 10 | | 0.686951 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007043 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007043 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006545 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006545 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008853 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011339 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008208 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008853 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012694 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009446 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019155 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015458 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009641 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012575 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023154 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007586 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009641 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014407 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013832 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006545 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012694 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009446 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012575 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023154 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007586 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009641 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019155 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015458 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009641 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014407 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011339 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008208 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013832 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006545 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007341 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007341 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006509 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022297 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007169 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022297 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007169 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009938 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008597 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009590 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007953 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007542 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009458 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015848 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015848 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007352 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007352 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007225 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007225 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011793 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011793 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008455 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023335 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008455 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011005 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023335 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006509 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022297 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007169 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022297 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007169 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015848 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009938 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008597 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009590 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007953 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007542 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009458 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015848 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007225 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011793 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007352 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007352 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007225 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011793 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023335 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008455 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023335 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008455 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011005 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012694 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011456 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009641 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009939 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009657 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009446 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015495 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006665 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010836 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006578 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007109 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009562 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014407 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017988 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019151 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009641 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011475 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009657 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009446 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011456 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009641 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012694 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007109 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019151 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009641 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010836 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017988 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015495 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006578 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009562 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014407 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006665 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011475 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0036 % Double Excitation Contribution : 3.9964 % ||T1||/||T2|| : 4.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.683904 | | 7 2 | 1 1 | 10 | | 0.683904 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.069966 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.045707 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.069966 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.045707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195963 Printed all double excitations greater than 0.039982 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357919 9.739473 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 -109.051555854598888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4141 % Double Excitation Contribution : 2.5859 % ||T1||/||T2|| : 6.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.686951 | | 7 2 | 1 1 | 10 | | 0.686951 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007043 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007043 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.006545 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.006545 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008853 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011339 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.008208 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008853 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012694 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.009446 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019155 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015458 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009641 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.012575 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023154 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007586 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009641 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014407 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013832 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006545 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012694 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.009446 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.012575 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023154 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007586 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009641 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019155 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015458 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009641 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014407 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011339 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.008208 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013832 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006545 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007341 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007341 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006509 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022297 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007169 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022297 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007169 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009938 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008597 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009590 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007953 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007542 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009458 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015848 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015848 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007352 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007352 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007225 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007225 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011793 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011793 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.008455 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023335 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008455 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011005 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023335 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006509 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022297 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007169 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022297 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007169 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015848 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009938 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008597 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009590 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007953 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007542 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009458 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015848 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007225 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011793 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007352 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007352 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007225 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011793 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023335 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.008455 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023335 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008455 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011005 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012694 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011456 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009641 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009939 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.009657 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.009446 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015495 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006665 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010836 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006578 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.007109 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009562 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014407 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017988 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019151 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009641 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011475 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.009657 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.009446 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011456 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009641 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012694 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.007109 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019151 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009641 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010836 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017988 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015495 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006578 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009562 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014407 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006665 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011475 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006432 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.867576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170795858 8.6281744340 2 0.3466022789 9.4315277804 3 0.7599297566 20.6787405804 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.092395313210517 @@ 8 2 -109.062872620052019 @@ 8 3 -108.649545142363422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3205 % Double Excitation Contribution (+/-): 0.1133 % / 0.5662 % ||T1||/||T2|| : 12.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690386 | | 7 2 | 1 1 | 10 | | 0.690386 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003834 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003834 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003402 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003402 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004625 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006790 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003790 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004625 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003629 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005612 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006932 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010202 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009240 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003566 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003629 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006775 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010202 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004841 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009240 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005612 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006932 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006790 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003790 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003566 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003316 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003816 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003316 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003816 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011490 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003714 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003496 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004769 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003330 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005242 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004267 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003372 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004714 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004064 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003687 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004859 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007933 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003455 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005561 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003726 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011365 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003328 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004767 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003813 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005398 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004090 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003591 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005942 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003492 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004108 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010364 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003386 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004557 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003844 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004176 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005219 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011516 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003496 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004769 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011490 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003714 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003330 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007933 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005242 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004267 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003372 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004714 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004064 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003687 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004859 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003455 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005561 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003813 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003591 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005398 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005942 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003726 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003844 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004090 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004557 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011516 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004176 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011365 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003328 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004767 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003492 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004108 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010364 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003386 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005219 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004988 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006554 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005154 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004964 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004297 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005071 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004297 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003492 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004730 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004740 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005503 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003346 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003331 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007277 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004807 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007267 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008844 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006428 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003519 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005874 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004297 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003492 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004730 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006775 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004841 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005154 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004964 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004988 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006554 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007277 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006428 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005503 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003346 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008844 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004740 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003331 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004807 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007267 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003519 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005874 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004297 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7957 % Double Excitation Contribution (+/-): 0.1399 % / 1.0644 % ||T1||/||T2|| : 9.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.691610 | | 7 2 | 1 1 | 10 | | -0.691610 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037623 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023603 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037623 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2991 % Double Excitation Contribution (+/-): 0.6729 % / 97.0279 % ||T1||/||T2|| : 0.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.088043 | | 8 1 | 1 3 | 7 | | -0.117825 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674660 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.030326 Printed all double excitations greater than 0.197687 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= 0.759930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317665 8.644111 2 0.347422 9.453838 3 0.763169 20.766876 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= 0.763169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317650 8.643699 2 0.347403 9.453320 3 0.763078 20.764410 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.646396836983925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1128 % / 0.5650 % ||T1||/||T2|| : 12.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690354 | | 7 2 | 1 1 | 10 | | 0.690354 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003838 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003838 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003403 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003403 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004624 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006778 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003793 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004624 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003626 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005623 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006956 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010190 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009252 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003565 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003626 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006723 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010190 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004821 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009252 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005623 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006956 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006778 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003793 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003565 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003322 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003821 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003322 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003821 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011473 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003712 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003488 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004766 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003329 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005229 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004256 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003369 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004711 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004063 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003684 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004856 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007915 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003452 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005545 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003722 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011322 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003322 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004756 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003814 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005399 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004088 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003588 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005939 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003471 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004078 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010336 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003378 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004550 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003841 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004174 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005215 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011498 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003488 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004766 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011473 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003712 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003329 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007915 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005229 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004256 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003369 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004711 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004063 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003684 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004856 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003452 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005545 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003814 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003588 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005399 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005939 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003722 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003841 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004088 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004550 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011498 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004174 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011322 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003322 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004756 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003471 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004078 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010336 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003378 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005215 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004983 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006545 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005179 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004963 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004285 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005056 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004274 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003485 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004718 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004724 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005489 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003343 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003329 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007218 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004787 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007256 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008818 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006450 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003508 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005858 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004274 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003485 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004718 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006723 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004821 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005179 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004963 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004983 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006545 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007218 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006450 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005489 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003343 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008818 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004724 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003329 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004787 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007256 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003508 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005858 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004285 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8054 % Double Excitation Contribution (+/-): 0.1394 % / 1.0551 % ||T1||/||T2|| : 9.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.691608 | | 7 2 | 1 1 | 10 | | -0.691608 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037168 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023514 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037168 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3346 % Double Excitation Contribution (+/-): 0.6683 % / 96.9970 % ||T1||/||T2|| : 0.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.089070 | | 8 1 | 1 3 | 7 | | -0.118526 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674501 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.030559 Printed all double excitations greater than 0.197652 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= 0.347403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319489 8.693730 2 0.349938 9.522298 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= 0.349938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319480 8.693499 2 0.349927 9.522011 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 -109.059547435025110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.1113 % / 0.5608 % ||T1||/||T2|| : 12.1570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690251 | | 7 2 | 1 1 | 10 | | 0.690251 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003848 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003848 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003407 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003407 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004622 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006742 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003797 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004622 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003614 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005657 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007016 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010156 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009274 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003295 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003561 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003614 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006561 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010156 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004761 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009274 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003295 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005657 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007016 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006742 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003797 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003561 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003331 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003833 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003331 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003833 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011419 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003707 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003462 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004750 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003324 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005188 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004220 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003357 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004702 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004056 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003675 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004846 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007862 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003422 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005485 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003706 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011189 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003295 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004717 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003819 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005400 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003281 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004080 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003576 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005928 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003415 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003992 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010251 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003353 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004528 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003830 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004167 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005200 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011442 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003462 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004750 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011419 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003707 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003324 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007862 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005188 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004220 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003357 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004702 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004056 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003675 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004846 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003422 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005485 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003819 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003576 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005400 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005928 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003281 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003706 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003830 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004080 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004528 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011442 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004167 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011189 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003295 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004717 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003415 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003992 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010251 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003353 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005200 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004962 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006515 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005244 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004960 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004241 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005006 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004190 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003467 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004684 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004672 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005447 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003331 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003327 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007032 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004723 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007223 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008735 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006508 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003455 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005796 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004190 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003467 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004684 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006561 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004761 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005244 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004960 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004962 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006515 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007032 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006508 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005447 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003331 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008735 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004672 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003327 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004723 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007223 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003455 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005796 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004241 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8350 % Double Excitation Contribution (+/-): 0.1376 % / 1.0274 % ||T1||/||T2|| : 9.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.691606 | | 7 2 | 1 1 | 10 | | -0.691606 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035829 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023231 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035829 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021587 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319581 8.696249 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319581 8.696240 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 -109.089893966095289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.1113 % / 0.5608 % ||T1||/||T2|| : 12.1570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.690251 | | 7 2 | 1 1 | 10 | | 0.690251 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003848 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003848 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.003407 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.003407 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004622 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006742 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003797 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004622 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003614 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005657 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007016 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010156 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009274 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003295 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003561 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003614 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006561 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010156 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004761 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009274 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003295 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005657 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007016 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006742 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003797 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003561 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003331 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003833 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003331 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003833 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011419 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003707 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003462 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004750 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003324 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005188 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004220 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003357 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004702 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004056 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003675 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004846 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007862 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003422 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005485 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003706 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011189 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003295 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004717 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003819 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005400 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003281 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004080 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003576 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005928 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003415 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003992 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010251 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003353 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004528 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003830 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004167 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005200 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011442 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003462 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004750 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011419 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003707 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003324 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007862 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005188 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004220 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003357 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004702 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004056 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003675 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004846 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003422 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005485 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003819 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003576 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005400 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005928 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003281 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003706 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003830 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004080 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004528 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011442 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004167 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011189 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003295 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004717 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003415 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003992 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010251 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003353 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005200 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004962 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006515 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005244 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004960 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004241 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005006 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004190 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003467 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004684 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004672 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005447 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003331 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003327 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007032 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004723 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007223 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008735 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006508 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003455 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005796 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004190 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003467 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004684 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006561 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004761 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005244 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004960 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004962 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006515 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007032 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006508 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005447 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003331 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008735 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004672 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003327 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004723 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007223 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003455 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005796 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004241 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9809409155 Total MP2 energy: -109.3917117898 Total CC2 energy: -109.3990637877 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6692435 | 18.21104 | 146881.963 | 94.56 | | ^1Ag | 2 | 0.7881512 | 21.44668 | 172979.184 | 96.31 | | ^1Ag | 3 | 0.8095956 | 22.03022 | 177685.694 | 91.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6248638 | 17.00341 | 137141.743 | 98.40 | | ^3Ag | 2 | 0.7478886 | 20.35108 | 164142.580 | 98.93 | | ^3Ag | 3 | 0.7817728 | 21.27312 | 171579.287 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5162511 | 14.04791 | 113304.029 | 92.51 | | ^1B3u | 2 | 0.7151374 | 19.45988 | 156954.507 | 96.97 | | ^1B3u | 3 | 0.7567989 | 20.59355 | 166098.157 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4209546 | 11.45476 | 92388.852 | 98.42 | | ^3B3u | 2 | 0.6880747 | 18.72347 | 151014.942 | 99.08 | | ^3B3u | 3 | 0.7501047 | 20.41139 | 164628.956 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5162511 | 14.04791 | 113304.029 | 92.51 | | ^1B2u | 2 | 0.7151374 | 19.45988 | 156954.507 | 96.97 | | ^1B2u | 3 | 0.7567989 | 20.59355 | 166098.157 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4209546 | 11.45476 | 92388.852 | 98.42 | | ^3B2u | 2 | 0.6880747 | 18.72347 | 151014.942 | 99.08 | | ^3B2u | 3 | 0.7501047 | 20.41139 | 164628.956 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8120128 | 22.09599 | 178216.207 | 96.54 | | ^1B1g | 2 | 0.8166837 | 22.22309 | 179241.342 | 96.83 | | ^1B1g | 3 | 1.2065654 | 32.83232 | 264810.505 | 94.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7995039 | 21.75561 | 175470.831 | 99.12 | | ^3B1g | 2 | 0.8172792 | 22.23930 | 179372.059 | 98.99 | | ^3B1g | 3 | 1.1995976 | 32.64271 | 263281.241 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3947948 | 10.74291 | 86647.434 | 97.78 | | ^1B1u | 2 | 0.5810194 | 15.81034 | 127519.011 | 97.29 | | ^1B1u | 3 | 0.6822704 | 18.56552 | 149741.048 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2940758 | 8.00221 | 64542.170 | 99.51 | | ^3B1u | 2 | 0.3359109 | 9.14060 | 73723.914 | 99.48 | | ^3B1u | 3 | 0.6536621 | 17.78705 | 143462.250 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3442063 | 9.36633 | 75544.543 | 95.29 | | ^1B2g | 2 | 0.7601591 | 20.68498 | 166835.630 | 96.50 | | ^1B2g | 3 | 0.8786304 | 23.90875 | 192837.075 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2972808 | 8.08942 | 65245.592 | 98.81 | | ^3B2g | 2 | 0.7413206 | 20.17236 | 162701.062 | 98.97 | | ^3B2g | 3 | 0.8663679 | 23.57507 | 190145.775 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3442063 | 9.36633 | 75544.543 | 95.29 | | ^1B3g | 2 | 0.7601591 | 20.68498 | 166835.630 | 96.50 | | ^1B3g | 3 | 0.8786304 | 23.90875 | 192837.075 | 92.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2972808 | 8.08942 | 65245.592 | 98.81 | | ^3B3g | 2 | 0.7413206 | 20.17236 | 162701.062 | 98.97 | | ^3B3g | 3 | 0.8663679 | 23.57507 | 190145.775 | 98.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3740519 | 10.17847 | 82094.891 | 98.14 | | ^1Au | 2 | 0.3947946 | 10.74291 | 86647.402 | 97.78 | | ^1Au | 3 | 0.9765547 | 26.57341 | 214328.990 | 95.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3359111 | 9.14061 | 73723.965 | 99.48 | | ^3Au | 2 | 0.3726454 | 10.14020 | 81786.209 | 99.31 | | ^3Au | 3 | 0.9659055 | 26.28363 | 211991.749 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7298203163 2 ^1Ag -108.6109126241 3 ^1Ag -108.5894681908 1 ^3Ag -108.7742000254 2 ^3Ag -108.6511751569 3 ^3Ag -108.6172910262 1 ^1B3u -108.8828126410 2 ^1B3u -108.6839264285 3 ^1B3u -108.6422648920 1 ^3B3u -108.9781092020 2 ^3B3u -108.7109890756 3 ^3B3u -108.6489590637 1 ^1B2u -108.8828126410 2 ^1B2u -108.6839264285 3 ^1B2u -108.6422648920 1 ^3B2u -108.9781092020 2 ^3B2u -108.7109890756 3 ^3B2u -108.6489590637 1 ^1B1g -108.5870509915 2 ^1B1g -108.5823801335 3 ^1B1g -108.1924983394 1 ^3B1g -108.5995598490 2 ^3B1g -108.5817845430 3 ^3B1g -108.1994661771 1 ^1B1u -109.0042690254 2 ^1B1u -108.8180444183 3 ^1B1u -108.7167933677 1 ^3B1u -109.1049880186 2 ^3B1u -109.0631529143 3 ^3B1u -108.7454016735 1 ^1B2g -109.0548575202 2 ^1B2g -108.6389047184 3 ^1B2g -108.5204334182 1 ^3B2g -109.1017829923 2 ^3B2g -108.6577431978 3 ^3B2g -108.5326958802 1 ^1B3g -109.0548575202 2 ^1B3g -108.6389047184 3 ^1B3g -108.5204334182 1 ^3B3g -109.1017829923 2 ^3B3g -108.6577431978 3 ^3B3g -108.5326958802 1 ^1Au -109.0250119364 2 ^1Au -109.0042691723 3 ^1Au -108.4225090469 1 ^3Au -109.0631526848 2 ^3Au -109.0264183977 3 ^3Au -108.4331582976 Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3990637877 Total CCSD energy: -109.3887759946 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6742479 | 18.34722 | 147980.299 | 93.21 | | ^1Ag | 2 | 0.7401268 | 20.13988 | 162439.065 | 19.38 | | ^1Ag | 3 | 0.7872887 | 21.42321 | 172789.892 | 86.57 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6288551 | 17.11202 | 138017.747 | 98.48 | | ^3Ag | 2 | 0.7446599 | 20.26323 | 163433.948 | 98.59 | | ^3Ag | 3 | 0.7693502 | 20.93508 | 168852.858 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5021872 | 13.66521 | 110217.352 | 85.60 | | ^1B3u | 2 | 0.7033476 | 19.13906 | 154366.948 | 95.75 | | ^1B3u | 3 | 0.7572415 | 20.60559 | 166195.293 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4154416 | 11.30474 | 91178.890 | 97.99 | | ^3B3u | 2 | 0.6776705 | 18.44035 | 148731.488 | 98.91 | | ^3B3u | 3 | 0.7303043 | 19.87259 | 160283.266 | 74.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5021872 | 13.66521 | 110217.352 | 85.60 | | ^1B2u | 2 | 0.7033476 | 19.13906 | 154366.948 | 95.75 | | ^1B2u | 3 | 0.7572415 | 20.60559 | 166195.293 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4154416 | 11.30474 | 91178.890 | 97.99 | | ^3B2u | 2 | 0.6776705 | 18.44035 | 148731.488 | 98.91 | | ^3B2u | 3 | 0.7303043 | 19.87259 | 160283.266 | 74.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7848847 | 21.35780 | 172262.270 | 86.31 | | ^1B1g | 2 | 0.7951452 | 21.63700 | 174514.198 | 91.53 | | ^1B1g | 3 | 0.8102985 | 22.04934 | 177839.965 | 1.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7436649 | 20.23615 | 163215.584 | 15.12 | | ^3B1g | 2 | 0.7831378 | 21.31026 | 171878.874 | 96.94 | | ^3B1g | 3 | 0.7849190 | 21.35873 | 172269.815 | 76.94 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3786991 | 10.30493 | 83114.850 | 96.44 | | ^1B1u | 2 | 0.5809476 | 15.80839 | 127503.269 | 96.43 | | ^1B1u | 3 | 0.6909121 | 18.80068 | 151637.683 | 94.14 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2739273 | 7.45394 | 60120.094 | 99.43 | | ^3B1u | 2 | 0.3208035 | 8.72951 | 70408.225 | 99.38 | | ^3B1u | 3 | 0.6569838 | 17.87744 | 144191.268 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3427136 | 9.32571 | 75216.945 | 94.19 | | ^1B2g | 2 | 0.7475991 | 20.34321 | 164079.032 | 94.70 | | ^1B2g | 3 | 0.8727519 | 23.74879 | 191546.901 | 82.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2933750 | 7.98314 | 64388.380 | 98.73 | | ^3B2g | 2 | 0.7293809 | 19.84746 | 160080.599 | 98.57 | | ^3B2g | 3 | 0.8498094 | 23.12449 | 186511.611 | 88.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3427136 | 9.32571 | 75216.945 | 94.19 | | ^1B3g | 2 | 0.7475991 | 20.34321 | 164079.032 | 94.70 | | ^1B3g | 3 | 0.8727519 | 23.74879 | 191546.901 | 82.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2933750 | 7.98314 | 64388.380 | 98.73 | | ^3B3g | 2 | 0.7293809 | 19.84746 | 160080.599 | 98.57 | | ^3B3g | 3 | 0.8498094 | 23.12449 | 186511.611 | 88.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3617300 | 9.84317 | 79390.558 | 97.52 | | ^1Au | 2 | 0.3786992 | 10.30493 | 83114.860 | 96.44 | | ^1Au | 3 | 0.9535089 | 25.94630 | 209271.008 | 89.50 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3208036 | 8.72951 | 70408.249 | 99.38 | | ^3Au | 2 | 0.3550552 | 9.66154 | 77925.599 | 99.00 | | ^3Au | 3 | 0.8675758 | 23.60794 | 190410.882 | 3.93 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7145281333 2 ^1Ag -108.6486491494 3 ^1Ag -108.6014873127 1 ^3Ag -108.7599208647 2 ^3Ag -108.6441161296 3 ^3Ag -108.6194257593 1 ^1B3u -108.8865887814 2 ^1B3u -108.6854284226 3 ^1B3u -108.6315345172 1 ^3B3u -108.9733343990 2 ^3B3u -108.7111054652 3 ^3B3u -108.6584716903 1 ^1B2u -108.8865887814 2 ^1B2u -108.6854284226 3 ^1B2u -108.6315345172 1 ^3B2u -108.9733343990 2 ^3B2u -108.7111054652 3 ^3B2u -108.6584716903 1 ^1B1g -108.6038913323 2 ^1B1g -108.5936307943 3 ^1B1g -108.5784774860 1 ^3B1g -108.6451110698 2 ^3B1g -108.6056382166 3 ^3B1g -108.6038569553 1 ^1B1u -109.0100768702 2 ^1B1u -108.8078283482 3 ^1B1u -108.6978638695 1 ^3B1u -109.1148486879 2 ^3B1u -109.0679725120 3 ^3B1u -108.7317922310 1 ^1B2g -109.0460623749 2 ^1B2g -108.6411769104 3 ^1B2g -108.5160240873 1 ^3B2g -109.0954009477 2 ^3B2g -108.6593951112 3 ^3B2g -108.5389665574 1 ^1B3g -109.0460623749 2 ^1B3g -108.6411769104 3 ^1B3g -108.5160240873 1 ^3B3g -109.0954009477 2 ^3B3g -108.6593951112 3 ^3B3g -108.5389665574 1 ^1Au -109.0270459932 2 ^1Au -109.0100768222 3 ^1Au -108.4352671150 1 ^3Au -109.0679724028 2 ^3Au -109.0337208356 3 ^3Au -108.5212001718 Total SCF energy: -108.9809409155 Total RSTAR energy: -109.3887759946 Total CC3 energy: -109.4094748990 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6513421 | 17.72392 | 142953.063 | 16.01 | | ^1Ag | 2 | 0.6703452 | 18.24102 | 147123.769 | 83.41 | | ^1Ag | 3 | 0.7246444 | 19.71858 | 159041.053 | 10.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6241480 | 16.98393 | 136984.657 | 98.06 | | ^3Ag | 2 | 0.7391602 | 20.11357 | 162226.907 | 98.00 | | ^3Ag | 3 | 0.7598081 | 20.67543 | 166758.598 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4915298 | 13.37521 | 107878.328 | 76.86 | | ^1B3u | 2 | 0.6920505 | 18.83165 | 151887.534 | 93.83 | | ^1B3u | 3 | 0.7099641 | 19.31911 | 155819.109 | 22.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4133667 | 11.24828 | 90723.513 | 97.10 | | ^3B3u | 2 | 0.6362457 | 17.31312 | 139639.779 | 8.36 | | ^3B3u | 3 | 0.6682825 | 18.18489 | 146671.061 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4915298 | 13.37521 | 107878.328 | 76.86 | | ^1B2u | 2 | 0.6920505 | 18.83165 | 151887.534 | 93.83 | | ^1B2u | 3 | 0.7099641 | 19.31911 | 155819.109 | 22.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4133667 | 11.24828 | 90723.513 | 97.10 | | ^3B2u | 2 | 0.6362457 | 17.31312 | 139639.779 | 8.36 | | ^3B2u | 3 | 0.6682825 | 18.18489 | 146671.061 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6965977 | 18.95539 | 152885.526 | 0.54 | | ^1B1g | 2 | 0.7650954 | 20.81931 | 167919.032 | 65.59 | | ^1B1g | 3 | 0.7769663 | 21.14233 | 170524.394 | 74.68 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6571183 | 17.88110 | 144220.793 | 1.88 | | ^3B1g | 2 | 0.6691047 | 18.20727 | 146851.511 | 0.09 | | ^3B1g | 3 | 0.7099991 | 19.32006 | 155826.787 | 10.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3733942 | 10.16057 | 81950.561 | 96.00 | | ^1B1u | 2 | 0.5536001 | 15.06423 | 121501.182 | 96.00 | | ^1B1u | 3 | 0.6852256 | 18.64594 | 150389.641 | 92.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2748396 | 7.47877 | 60320.312 | 99.37 | | ^3B1u | 2 | 0.3195899 | 8.69648 | 70141.872 | 99.33 | | ^3B1u | 3 | 0.6508109 | 17.70946 | 142836.472 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3403914 | 9.26252 | 74707.280 | 92.71 | | ^1B2g | 2 | 0.7356338 | 20.01761 | 161452.949 | 92.62 | | ^1B2g | 3 | 0.8221622 | 22.37217 | 180443.743 | 32.93 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2915803 | 7.93430 | 63994.476 | 98.46 | | ^3B2g | 2 | 0.7184898 | 19.55110 | 157690.277 | 97.73 | | ^3B2g | 3 | 0.7694586 | 20.93803 | 168876.652 | 19.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3403914 | 9.26252 | 74707.280 | 92.71 | | ^1B3g | 2 | 0.7356338 | 20.01761 | 161452.949 | 92.62 | | ^1B3g | 3 | 0.8221622 | 22.37217 | 180443.743 | 32.93 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2915803 | 7.93430 | 63994.476 | 98.46 | | ^3B3g | 2 | 0.7184898 | 19.55110 | 157690.277 | 97.73 | | ^3B3g | 3 | 0.7694586 | 20.93803 | 168876.652 | 19.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3579190 | 9.73947 | 78554.150 | 97.41 | | ^1Au | 2 | 0.3733950 | 10.16060 | 81950.732 | 96.00 | | ^1Au | 3 | 0.9379350 | 25.52251 | 205852.945 | 83.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3195809 | 8.69624 | 70139.907 | 99.33 | | ^3Au | 2 | 0.3499275 | 9.52201 | 76800.200 | 98.83 | | ^3Au | 3 | 0.7630781 | 20.76441 | 167476.275 | 2.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7581328111 2 ^1Ag -108.7391296770 3 ^1Ag -108.6848305374 1 ^3Ag -108.7853268707 2 ^3Ag -108.6703147184 3 ^3Ag -108.6496668149 1 ^1B3u -108.9179450655 2 ^1B3u -108.7174243681 3 ^1B3u -108.6995107944 1 ^3B3u -108.9961081524 2 ^3B3u -108.7732292475 3 ^3B3u -108.7411923680 1 ^1B2u -108.9179450655 2 ^1B2u -108.7174243681 3 ^1B2u -108.6995107944 1 ^3B2u -108.9961081524 2 ^3B2u -108.7732292475 3 ^3B2u -108.7411923680 1 ^1B1g -108.7128771803 2 ^1B1g -108.6443794852 3 ^1B1g -108.6325085845 1 ^3B1g -108.7523566111 2 ^3B1g -108.7403701767 3 ^3B1g -108.6994758098 1 ^1B1u -109.0360806653 2 ^1B1u -108.8558747728 3 ^1B1u -108.7242492714 1 ^3B1u -109.1346353339 2 ^3B1u -109.0898850110 3 ^3B1u -108.7586640396 1 ^1B2g -109.0690834821 2 ^1B2g -108.6738411283 3 ^1B2g -108.5873127022 1 ^3B2g -109.1178946071 2 ^3B2g -108.6909851252 3 ^3B2g -108.6400162508 1 ^1B3g -109.0690834821 2 ^1B3g -108.6738411283 3 ^1B3g -108.5873127022 1 ^3B3g -109.1178946071 2 ^3B3g -108.6909851252 3 ^3B3g -108.6400162508 1 ^1Au -109.0515558546 2 ^1Au -109.0360798841 3 ^1Au -108.4715398580 1 ^3Au -109.0898939661 2 ^3Au -109.0595474350 3 ^3Au -108.6463968370 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11720.739 3445.078 Date and time (Linux) : Wed Oct 9 09:30:27 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 15 minutes 22 seconds Total wall time used in DALTON: 57 minutes 25 seconds Date and time (Linux) : Wed Oct 9 09:30:27 2019 Host name : nazare086.cluster