************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:30:52 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 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: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.253859 0.000000 1.000000 0.000000 IC 13.253859 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38130.71 MHz ( 1.271903 cm-1) @ Nuclear repulsion energy : 18.846153846154 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 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.17 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 -15.676106 -1.258018 -0.521574 Huckel EHT eigenvalues for symmetry : 2 -0.603900 Huckel EHT eigenvalues for symmetry : 3 -0.603900 Huckel EHT eigenvalues for symmetry : 5 -15.676958 -0.844796 -0.300148 Huckel EHT eigenvalues for symmetry : 6 -0.413500 Huckel EHT eigenvalues for symmetry : 7 -0.413500 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:30:52 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.623620001 2.01D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012615 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.800705682 3.42D-01 -1.77D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009314 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.806589509 7.72D-02 -5.88D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011467 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.807120103 1.65D-02 -5.31D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010789 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.807147988 3.18D-03 -2.79D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010915 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.807149090 3.76D-04 -1.10D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010886 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.807149102 3.53D-05 -1.21D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010888 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.807149102 6.02D-06 -1.35D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010888 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.807149102 5.74D-07 -4.09D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.807149102079 5.74D-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 -15.76284703 -1.29258337 -0.59908316 0.38930177 0.57698410 1.07439946 1.64448233 1.92657222 2.86463010 3.83239291 4.06162889 4.73658997 5.61830860 6.29890268 8.36956081 11.65398877 2 B3u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503 4.08064662 5.05438241 5.44374653 3 B2u -0.51811521 0.55935654 1.18046184 2.57954570 3.83243503 4.08064662 5.05438241 5.44374653 4 B1g 1.07439946 3.83239291 4.73658997 5 B1u -15.76177118 -0.86007477 0.34293910 0.57375279 0.82133899 1.41441208 1.80863713 1.99153199 4.16050127 4.67506525 4.71177205 4.93969044 6.14421506 8.91995049 11.01451007 11.83479170 6 B2g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953 4.96913675 5.67720539 6.01321885 7 B3g 0.04423474 0.66881930 1.84634686 2.88140321 4.27530953 4.96913675 5.67720539 6.01321885 8 Au 1.41441208 4.67506525 4.93969044 E(LUMO) : 0.04423474 au (symmetry 6) - E(HOMO) : -0.51811521 au (symmetry 3) ------------------------------------------ gap : 0.56234995 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.154 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.807149102079 @ Nuclear repulsion: 18.846153846154 @ Electronic energy: -127.653302948233 @ Final gradient norm: 0.000000574493 Date and time (Linux) : Wed Oct 9 09:30:52 2019 Host name : nazare078.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 0.7047 -0.0097 0.0041 0.0240 -0.0419 -0.0000 -0.2572 2 N :s -0.0096 0.6297 0.2342 -0.2211 -0.1224 -0.0000 -1.3108 3 N :s 0.0028 0.0031 -0.0069 -0.5693 -0.0470 0.0000 0.7530 4 N :s 0.0004 -0.0940 0.1502 2.2668 0.0096 0.0000 -1.3250 5 N :pz -0.0039 -0.2111 0.6756 -0.1191 0.0046 -0.0000 0.1468 6 N :pz 0.0028 0.0157 -0.0302 -0.0797 1.0021 -0.0000 -0.7004 7 N :pz 0.0011 0.0475 -0.0525 0.0463 -1.1310 0.0000 0.5860 8 N :dxx 0.0007 -0.0018 0.0019 -0.0619 0.0048 0.0062 0.0987 9 N :dyy 0.0007 -0.0018 0.0019 -0.0619 0.0048 -0.0062 0.0987 10 N :dzz 0.0010 0.0076 -0.0088 -0.0656 -0.0160 0.0000 0.0905 11 N :dxx 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 -0.3242 0.8327 12 N :dyy 0.0014 -0.0032 -0.0031 -0.4158 -0.0377 0.3242 0.8327 13 N :dzz 0.0014 0.0121 -0.0212 -0.4331 -0.0526 0.0000 0.2146 14 N :fxxz -0.0001 0.0003 0.0003 -0.0006 -0.0655 0.0063 0.0392 15 N :fyyz -0.0001 0.0003 0.0003 -0.0006 -0.0655 -0.0063 0.0392 16 N :fzzz -0.0001 -0.0027 0.0030 0.0075 -0.0650 0.0000 0.0358 Orbital 8 9 10 11 12 13 1 N :s 0.5352 -0.0467 -0.0000 0.0452 0.0000 0.0934 2 N :s 2.5377 -0.2604 -0.0000 -0.0803 0.0000 0.4484 3 N :s -0.5744 -0.0063 0.0000 0.0252 -0.0000 0.0149 4 N :s 0.1297 0.1469 0.0000 -0.2855 0.0000 -0.2913 5 N :pz 0.5050 3.0371 -0.0000 0.6649 -0.0000 0.5046 6 N :pz -1.1890 -4.3700 -0.0000 -0.0919 0.0000 -3.4814 7 N :pz 0.3307 -0.3407 -0.0000 -0.1188 -0.0000 0.5028 8 N :dxx -0.0913 0.0055 0.0083 -0.1346 -0.4112 -0.1924 9 N :dyy -0.0913 0.0055 -0.0083 -0.1346 0.4112 -0.1924 10 N :dzz -0.0920 -0.0174 -0.0000 0.3061 -0.0000 0.3314 11 N :dxx -0.3516 0.0086 -0.0460 0.2106 0.1879 0.1543 12 N :dyy -0.3516 0.0086 0.0460 0.2106 -0.1879 0.1543 13 N :dzz -0.8288 0.0989 0.0000 -0.1093 0.0000 -0.2516 14 N :fxxz 0.0795 0.2343 -0.3305 0.0698 0.0027 0.4229 15 N :fyyz 0.0795 0.2343 0.3305 0.0698 -0.0027 0.4229 16 N :fzzz 0.0572 0.3389 0.0000 -0.1742 0.0000 0.5261 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034 2 N :px -0.0168 -1.0998 0.1940 4.7660 -0.6575 0.0000 -0.4574 3 N :px 0.0220 0.8561 -0.1128 0.4257 0.0733 0.0000 0.0178 4 N :dxz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950 5 N :dxz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806 6 N :fxxx 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037 7 N :fxyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037 8 N :fxzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109 Orbital 8 1 N :px -0.8498 2 N :px 4.7810 3 N :px -0.2274 4 N :dxz 0.0230 5 N :dxz 0.0318 6 N :fxxx -0.7008 7 N :fxyy -0.7008 8 N :fxzz -0.6222 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6142 -0.1192 0.1765 -3.1226 0.1472 0.0000 0.1034 2 N :py -0.0168 -1.0998 0.1940 4.7660 -0.6575 -0.0000 -0.4574 3 N :py 0.0220 0.8561 -0.1128 0.4257 0.0733 -0.0000 0.0178 4 N :dyz -0.0106 0.0032 0.0082 0.0038 -0.2979 -0.0000 0.7950 5 N :dyz -0.0365 0.0711 0.5989 0.0971 0.2046 0.0000 -0.3806 6 N :fxxy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 0.4277 0.0037 7 N :fyyy 0.0007 0.0765 -0.0130 -0.3327 -0.0158 -0.1426 0.0037 8 N :fyzz 0.0053 0.0757 -0.0023 -0.3360 0.4395 0.0000 0.2109 Orbital 8 1 N :py -0.8498 2 N :py 4.7810 3 N :py -0.2274 4 N :dyz 0.0230 5 N :dyz 0.0318 6 N :fxxy -0.7008 7 N :fyyy -0.7008 8 N :fyzz -0.6222 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0125 -0.0166 0.8224 2 N :dxy 0.6485 0.0920 -0.3757 3 N :fxyz -0.0126 0.6610 -0.0054 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7038 0.0021 0.0114 -0.0151 0.1457 -0.0000 -0.2255 2 N :s -0.0131 0.6996 -0.3583 0.0090 0.8075 -0.0000 -1.1594 3 N :s 0.0037 0.0122 -0.1242 -0.4997 0.8101 -0.0000 0.6969 4 N :s -0.0023 0.0016 -1.4564 2.8416 -9.4390 0.0000 0.8909 5 N :pz -0.0051 0.2480 0.3814 -0.6904 -0.4300 -0.0000 -0.7425 6 N :pz 0.0083 -0.0233 -0.0549 -0.0799 -0.0993 0.0000 -0.4404 7 N :pz 0.0034 -0.0272 1.6659 0.0929 4.0483 -0.0000 -1.1504 8 N :dxx 0.0009 0.0022 -0.0219 -0.0498 0.0692 0.0065 0.0914 9 N :dyy 0.0009 0.0022 -0.0219 -0.0498 0.0692 -0.0065 0.0914 10 N :dzz 0.0009 -0.0010 0.0004 -0.0535 0.0872 -0.0000 0.0611 11 N :dxx 0.0018 0.0051 -0.0642 -0.3395 0.7002 -0.3995 0.3642 12 N :dyy 0.0018 0.0051 -0.0642 -0.3395 0.7002 0.3995 0.3642 13 N :dzz 0.0002 0.0021 -0.1978 -0.5403 0.3333 -0.0000 1.4554 16 N :fzzz -0.0002 0.0008 0.0195 0.0181 0.0431 -0.0000 -0.0659 Orbital 8 9 10 11 12 1 N :s 0.3338 -0.0566 0.0000 0.0245 0.0000 2 N :s 1.7988 -0.2859 0.0000 0.2677 0.0000 3 N :s -1.0644 0.3880 0.0000 0.0594 0.0000 4 N :s 6.7625 -0.2973 -0.0000 2.6054 -0.0000 5 N :pz -0.3499 2.3755 0.0000 0.8148 0.0000 6 N :pz 0.0491 -4.0979 -0.0000 -0.5165 -0.0000 7 N :pz -2.5035 -0.7648 0.0000 -1.8359 0.0000 8 N :dxx -0.1227 0.0180 -0.2501 0.1730 -0.3374 9 N :dyy -0.1227 0.0180 0.2501 0.1730 0.3374 10 N :dzz -0.1334 0.0715 0.0000 -0.3310 0.0000 11 N :dxx -1.1666 0.2262 0.0923 -0.2725 0.2417 12 N :dyy -1.1666 0.2262 -0.0923 -0.2725 -0.2417 13 N :dzz -0.2723 0.7359 0.0000 0.8529 0.0000 14 N :fxxz -0.0139 -0.0212 0.3006 -0.0788 -0.2503 15 N :fyyz -0.0139 -0.0212 -0.3006 -0.0788 0.2503 16 N :fzzz -0.0374 0.3151 0.0000 -0.3350 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632 2 N :px -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370 3 N :px 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953 4 N :dxz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581 5 N :dxz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654 6 N :fxxx 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875 7 N :fxyy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875 8 N :fxzz 0.0058 0.0782 -0.0405 -0.3818 -0.0000 -0.0965 -0.9072 Orbital 8 1 N :px -1.6385 2 N :px 5.0813 3 N :px 0.1552 4 N :dxz 0.1103 5 N :dxz -0.8877 6 N :fxxx -0.6745 7 N :fxyy -0.6745 8 N :fxzz 0.0125 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7011 -0.2120 -0.4445 -3.1937 -0.0000 -0.0293 -0.5632 2 N :py -0.1013 -1.0753 0.4300 5.0274 0.0000 0.3581 3.8370 3 N :py 0.2742 1.4673 -0.5880 0.2603 0.0000 -0.3616 -0.4953 4 N :dyz 0.0067 0.0143 -0.0269 0.0013 -0.0000 -0.8549 0.0581 5 N :dyz 0.0111 -0.0648 1.2087 -0.3021 0.0000 0.7563 0.2654 6 N :fxxy 0.0079 0.0702 -0.0338 -0.3143 0.4385 -0.0631 -0.4875 7 N :fyyy 0.0079 0.0702 -0.0338 -0.3143 -0.1462 -0.0631 -0.4875 8 N :fyzz 0.0058 0.0782 -0.0405 -0.3818 0.0000 -0.0965 -0.9072 Orbital 8 1 N :py -1.6385 2 N :py 5.0813 3 N :py 0.1552 4 N :dyz 0.1103 5 N :dyz -0.8877 6 N :fxxy -0.6745 7 N :fyyy -0.6745 8 N :fyzz 0.0125 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0130 -0.5001 0.6747 2 N :dxy 0.7989 0.1845 -0.4833 3 N :fxyz 0.0101 0.6011 0.5006 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:30:52 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7628 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7618 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.2826278258204979 Iter. 1: Coupled cluster CC2 energy : -109.2814991894166212 Iter. 2: Coupled cluster CC2 energy : -109.2994608585762677 Iter. 3: Coupled cluster CC2 energy : -109.3039271452284282 Iter. 4: Coupled cluster CC2 energy : -109.3038995988662236 Iter. 5: Coupled cluster CC2 energy : -109.3039162730862728 Iter. 6: Coupled cluster CC2 energy : -109.3039251427574357 Iter. 7: Coupled cluster CC2 energy : -109.3039265794405992 Iter. 8: Coupled cluster CC2 energy : -109.3039266700524763 Iter. 9: Coupled cluster CC2 energy : -109.3039264870975131 Iter. 10: Coupled cluster CC2 energy : -109.3039265061502618 Iter. 11: Coupled cluster CC2 energy : -109.3039264826082189 Iter. 12: Coupled cluster CC2 energy : -109.3039264805661759 CC2 energy converged to within 0.10D-07 is -109.303926480566 Final 2-norm of the CC vector function: 3.33932060D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8071491021 Total MP2 energy: -109.2826278258 Total CC2 energy: -109.3039264806 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6375459282 17.3485072038 2 0.7348278196 19.9956821265 3 0.7708524971 20.9759634689 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.666380552365027 @@ 1 2 -108.569098660995024 @@ 1 3 -108.533073983427286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2343 % Double Excitation Contribution : 6.7657 % ||T1||/||T2|| : 3.7122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.952898 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | 4249 | -0.052792 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.114781 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.114781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.052022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2001 % Double Excitation Contribution : 10.7999 % ||T1||/||T2|| : 2.8739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.895315 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.081616 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.077472 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.154862 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.077472 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.154862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.188892 Printed all double excitations greater than 0.065726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7400 % Double Excitation Contribution : 7.2600 % ||T1||/||T2|| : 3.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.678117 | | 3 3 | 1 1 | 34 | | -0.678117 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.114764 | | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.099160 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.114764 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.099160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.192603 Printed all double excitations greater than 0.053889 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059256216 16.4880748922 2 0.6923697784 18.8403400560 3 0.7539532724 20.5161121710 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.698000858960242 @@ 1 2 -108.611556702145535 @@ 1 3 -108.549973208187751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7009 % Double Excitation Contribution (+/-): 0.8383 % / 1.4608 % ||T1||/||T2|| : 6.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.966762 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041762 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041762 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.034262 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.054843 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.054843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2061 % Double Excitation Contribution (+/-): 1.0283 % / 1.7656 % ||T1||/||T2|| : 5.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.243263 | | 3 3 | 1 1 | 34 | | -0.243263 | | 5 5 | 1 1 | 41 | | -0.859939 | | 5 5 | 2 1 | 42 | | 0.246604 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.036659 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.050187 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.060921 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.036659 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.050187 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.060921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8916 % Double Excitation Contribution (+/-): 1.1297 % / 0.9787 % ||T1||/||T2|| : 6.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.641597 | | 3 3 | 1 1 | 34 | | 0.641597 | | 5 5 | 1 1 | 41 | | -0.292403 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | 0.031225 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | 0.031225 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.079936 | | 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | -0.033524 | | 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | -0.033524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029041 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4721454209 12.8477304502 2 0.6659919219 18.1225620679 3 0.7511028938 20.4385494245 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.831781059696894 @@ 2 2 -108.637934558652489 @@ 2 3 -108.552823586762699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4280 % Double Excitation Contribution : 13.5720 % ||T1||/||T2|| : 2.5235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.915044 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211514 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.171917 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.109104 | | 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.083183 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.080056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185933 Printed all double excitations greater than 0.073680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2726 % Double Excitation Contribution : 3.7274 % ||T1||/||T2|| : 5.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.978740 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.066417 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047020 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.054921 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.042261 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.058830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5661 % Double Excitation Contribution : 7.4339 % ||T1||/||T2|| : 3.5287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.946139 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.068951 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.059613 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.088023 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.075204 | | 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.058553 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.100655 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.098965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910288123 10.6404352479 2 0.6410912776 17.4449810698 3 0.7415889665 20.1796622922 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.912897668292473 @@ 2 2 -108.662835202916895 @@ 2 3 -108.562337514107995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1755 % Double Excitation Contribution (+/-): 0.7193 % / 2.1052 % ||T1||/||T2|| : 5.8656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.973258 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.058751 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.058100 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.076353 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.038381 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.039403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8996 % Double Excitation Contribution (+/-): 0.3440 % / 0.7564 % ||T1||/||T2|| : 9.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.978218 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022911 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.023822 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.025714 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.023871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0498 % Double Excitation Contribution (+/-): 0.8790 % / 2.0712 % ||T1||/||T2|| : 5.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.965959 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.037200 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038867 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.053739 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.038919 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.041241 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.043708 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.036191 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.049144 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.050254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034352 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4721454209 12.8477304502 2 0.6659919219 18.1225620679 3 0.7511028938 20.4385494245 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.831781059696880 @@ 3 2 -108.637934558652475 @@ 3 3 -108.552823586762685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4280 % Double Excitation Contribution : 13.5720 % ||T1||/||T2|| : 2.5235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.915044 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.171917 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211514 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.080056 | | 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.083183 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.109104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185933 Printed all double excitations greater than 0.073680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2726 % Double Excitation Contribution : 3.7274 % ||T1||/||T2|| : 5.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.978740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.066417 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047020 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.042261 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.054921 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.058830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196237 Printed all double excitations greater than 0.038613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5661 % Double Excitation Contribution : 7.4339 % ||T1||/||T2|| : 3.5287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.946139 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.059613 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.068951 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.075204 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.088023 | | 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.058553 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.098965 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.100655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192423 Printed all double excitations greater than 0.054530 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910288123 10.6404352479 2 0.6410912776 17.4449810698 3 0.7415889665 20.1796622922 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.912897668292459 @@ 3 2 -108.662835202916895 @@ 3 3 -108.562337514107980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1755 % Double Excitation Contribution (+/-): 0.7193 % / 2.1052 % ||T1||/||T2|| : 5.8656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.973258 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.076353 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.058751 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.039403 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.038381 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.058100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197155 Printed all double excitations greater than 0.033612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8996 % Double Excitation Contribution (+/-): 0.3440 % / 0.7564 % ||T1||/||T2|| : 9.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.978218 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022911 | | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.025714 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.023871 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.023822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0498 % Double Excitation Contribution (+/-): 0.8790 % / 2.0712 % ||T1||/||T2|| : 5.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.965959 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.037200 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038867 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.041241 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.053739 | | 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.036191 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.043708 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.050254 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049144 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.038919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034352 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7708528749 20.9759737492 2 0.7771887172 21.1483807860 3 1.0976061700 29.8673832025 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.533073605633092 @@ 4 2 -108.526737763415056 @@ 4 3 -108.206320310586719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1021 % Double Excitation Contribution : 9.8979 % ||T1||/||T2|| : 3.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.668417 | | 3 2 | 1 1 | 7 | | 0.668388 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.122150 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.070571 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.104071 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.122154 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.104075 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.070576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.189844 Printed all double excitations greater than 0.062922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1150 % Double Excitation Contribution : 8.8850 % ||T1||/||T2|| : 3.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.672306 | | 3 2 | 1 1 | 7 | | -0.672295 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.106136 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.060474 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.064275 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.106135 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.106137 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.106137 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.064278 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.060477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6538 % Double Excitation Contribution : 84.3462 % ||T1||/||T2|| : 0.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.134693 | | 2 3 | 2 1 | 15 | | 0.244091 | | 3 2 | 1 1 | 7 | | 0.134682 | | 3 2 | 2 1 | 8 | | 0.244073 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.482352 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.431739 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.482328 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.431820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.079130 Printed all double excitations greater than 0.183680 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7638605204 20.7857021037 2 0.7769824740 21.1427686238 3 1.0989883702 29.9049947834 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.540065960155516 @@ 4 2 -108.526944006588991 @@ 4 3 -108.204938110379231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7301 % Double Excitation Contribution (+/-): 0.3067 % / 1.9631 % ||T1||/||T2|| : 6.5616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.696286 | | 3 2 | 1 1 | 7 | | 0.696287 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.052709 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.032818 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.043593 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.052709 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.043593 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.032818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2513 % Double Excitation Contribution (+/-): 0.3199 % / 2.4289 % ||T1||/||T2|| : 5.9481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.694556 | | 3 2 | 1 1 | 7 | | 0.694565 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.064337 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.036913 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.045303 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.064337 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.045300 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1159 % Double Excitation Contribution (+/-): 0.1329 % / 58.7512 % ||T1||/||T2|| : 0.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.191490 | | 2 3 | 2 1 | 15 | | 0.405901 | | 3 2 | 1 1 | 7 | | 0.191496 | | 3 2 | 2 1 | 8 | | 0.405910 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.410345 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.351930 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.410335 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.351921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.128243 Printed all double excitations greater than 0.153472 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2849069275 7.7527118693 2 0.4275231090 11.6334955771 3 0.6044716778 16.4485110684 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.019019553029423 @@ 5 2 -108.876403371585482 @@ 5 3 -108.699454802774426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3674 % Double Excitation Contribution : 2.6326 % ||T1||/||T2|| : 6.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692501 | | 7 3 | 1 1 | 37 | | -0.692501 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035301 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035301 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.039145 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.039145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7996 % Double Excitation Contribution : 3.2004 % ||T1||/||T2|| : 5.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.407886 | | 5 1 | 2 2 | 16 | | 0.289215 | | 6 2 | 1 1 | 29 | | 0.588168 | | 7 3 | 1 1 | 37 | | 0.588168 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.044249 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.044249 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036854 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0670 % Double Excitation Contribution : 5.9330 % ||T1||/||T2|| : 3.9818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.892710 | | 6 2 | 1 1 | 29 | | 0.222005 | | 7 3 | 1 1 | 37 | | 0.222005 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.049052 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.076350 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101592 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.193976 Printed all double excitations greater than 0.048715 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750630022 4.7637066141 2 0.2189066584 5.9567531891 3 0.5063716186 13.7790726680 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.128863478354404 @@ 5 2 -109.085019822119662 @@ 5 3 -108.797554861920716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4185 % Double Excitation Contribution (+/-): 0.1978 % / 0.3837 % ||T1||/||T2|| : 13.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.693265 | | 7 3 | 1 1 | 37 | | 0.693265 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004663 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004663 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003992 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007283 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006229 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003775 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003992 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007283 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006229 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003775 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006655 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004312 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.012228 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006640 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004244 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004256 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003425 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004023 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004462 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.014332 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003425 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004023 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004462 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003682 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003456 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010374 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.012228 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011751 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006640 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004994 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004244 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009703 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004718 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014332 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006655 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004312 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004256 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004334 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003221 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004334 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003221 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005584 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004207 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004207 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003147 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009628 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003685 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009628 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003685 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003341 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003724 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005843 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006960 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003456 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005627 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003287 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009813 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008527 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003334 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003547 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009813 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008139 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003287 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003444 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005584 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009628 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004207 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003147 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003685 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009628 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003685 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003724 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003341 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004207 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009813 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005627 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005843 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006960 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003456 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008139 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003287 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008527 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003334 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003547 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009813 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003287 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003444 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010374 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011751 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004994 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009703 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004718 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003682 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.1503 % / 0.4657 % ||T1||/||T2|| : 12.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.696090 | | 7 3 | 1 1 | 37 | | 0.696090 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004320 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004320 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.004333 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.007337 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006472 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003804 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.004333 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007337 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006472 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003804 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006875 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004333 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011561 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013758 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005313 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011581 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005375 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004140 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003282 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004136 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004729 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014680 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004137 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004146 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003282 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004136 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004729 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004137 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004146 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.011732 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011561 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007811 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013758 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004475 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005313 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011581 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005375 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014680 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006875 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004333 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004140 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004008 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003165 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004008 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003165 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005532 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003152 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003807 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009565 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003695 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003221 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003461 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003880 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.005833 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.007202 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | -0.003415 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.005875 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003904 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003265 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009491 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004557 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003286 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009517 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003433 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003534 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.003917 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003975 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003399 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005532 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003221 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003807 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003152 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009565 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003695 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003880 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003461 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003975 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005875 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005833 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007202 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003415 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003433 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003904 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003265 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004557 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003286 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009517 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003534 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003917 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009491 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003399 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005051 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004791 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003665 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004951 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004950 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005051 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004791 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011732 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007811 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004475 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003665 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004951 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4215 % Double Excitation Contribution (+/-): 0.5235 % / 1.0550 % ||T1||/||T2|| : 7.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.911052 | | 5 1 | 2 2 | 16 | | -0.351704 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045777 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045777 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036187 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025127 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516341529 6.8473136150 2 0.5847065299 15.9106740349 3 0.7844526003 21.3460411025 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.052292327661789 @@ 6 2 -108.719219950674855 @@ 6 3 -108.519473880220389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3607 % Double Excitation Contribution : 5.6393 % ||T1||/||T2|| : 4.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.961787 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.066065 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.051191 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.125217 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2768 % Double Excitation Contribution : 2.7232 % ||T1||/||T2|| : 5.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.922448 | | 5 2 | 2 1 | 18 | | -0.301071 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037344 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.033937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3864 % Double Excitation Contribution : 5.6136 % ||T1||/||T2|| : 4.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.293500 | | 5 2 | 2 1 | 18 | | 0.917269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.085639 | | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.063432 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.098313 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.061069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047386 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2133880064 5.8065830276 2 0.5376115040 14.6291531918 3 0.7685962824 20.9145687427 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.090538474177961 @@ 6 2 -108.766314976538638 @@ 6 3 -108.535330198166562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.4696 % / 1.0420 % ||T1||/||T2|| : 8.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981246 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026553 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.039430 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050693 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.039341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1693 % / 0.5307 % ||T1||/||T2|| : 11.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.898535 | | 5 2 | 2 1 | 18 | | -0.359036 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004161 | | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007011 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008194 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004085 | | 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004002 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008194 | | 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004220 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | -0.003543 | | 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.006772 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.005744 | | 5 2 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.003441 | | 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004035 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004986 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012426 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003839 | | 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | 0.003760 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006244 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.004322 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010606 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.007508 | | 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004788 | | 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003762 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016398 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004463 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004454 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.004167 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003801 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.005441 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.006097 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.005211 | | 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004490 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | 0.003834 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.005388 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.010057 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011736 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.007674 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.007169 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004511 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006188 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.003609 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.003627 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.006825 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.008721 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004427 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.003565 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.005298 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.005879 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.005385 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | 0.003736 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | 0.004306 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.010320 | | 1 1 5 2 | 3 6 1 1 | 47 20 | (-) 1130 | 0.003531 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.009724 | | 1 1 5 2 | 11 11 1 1 | 55 25 | (+) 1423 | 0.003460 | | 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004227 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.008805 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004037 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | -0.004600 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.003832 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.010482 | | 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.004595 | | 6 1 1 1 | 2 11 1 2 | 2 24 | (-) 3088 | 0.003568 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.004620 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004711 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.007972 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008538 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | 0.003656 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.008666 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003624 | | 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003506 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | 0.008663 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | 0.008870 | | 6 1 1 1 | 7 13 2 2 | 15 26 | (-) 3181 | -0.003400 | | 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004350 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004151 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003656 | | 5 1 2 1 | 9 9 1 2 | 25 22 | (+) 3031 | -0.003664 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.003881 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004910 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003718 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.004964 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004751 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | 0.007005 | | 5 1 2 1 | 13 10 1 2 | 29 23 | (-) 3075 | 0.003985 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003660 | | 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003647 | | 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003970 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006185 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | 0.006626 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | -0.008394 | | 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | 0.005101 | | 5 1 2 1 | 1 13 1 2 | 17 26 | (+) 3183 | -0.003479 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011287 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009445 | | 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004846 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | 0.004274 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.007982 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004251 | | 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.007187 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | 0.006566 | | 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003836 | | 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | 0.003656 | | 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.004145 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005012 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003788 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005012 | | 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004459 | | 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004106 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.006999 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004504 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | 0.007081 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007378 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004910 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003718 | | 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | 0.003735 | | 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003745 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003490 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005478 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.012117 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.003871 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004485 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004593 | | 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.004136 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.004279 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.006919 | | 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003943 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.008418 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.006052 | | 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003550 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.003938 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.003569 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004440 | | 7 1 2 3 | 4 7 1 1 | 10 24 | (+) 5831 | 0.003460 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004490 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.004110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0424 % Double Excitation Contribution (+/-): 0.5402 % / 1.4174 % ||T1||/||T2|| : 7.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.378586 | | 5 2 | 2 1 | 18 | | 0.810856 | | 6 1 | 1 1 | 1 | | 0.355114 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.034252 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.039817 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.030030 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.030087 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034441 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.034536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027983 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516341529 6.8473136150 2 0.5847065299 15.9106740349 3 0.7844526003 21.3460411025 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.052292327661789 @@ 7 2 -108.719219950674855 @@ 7 3 -108.519473880220374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3607 % Double Excitation Contribution : 5.6393 % ||T1||/||T2|| : 4.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.961787 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.066065 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.051191 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103408 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.125217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2768 % Double Excitation Contribution : 2.7232 % ||T1||/||T2|| : 5.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.922448 | | 5 3 | 2 1 | 21 | | -0.301071 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037344 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.033937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3864 % Double Excitation Contribution : 5.6136 % ||T1||/||T2|| : 4.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.293500 | | 5 3 | 2 1 | 21 | | 0.917269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.098313 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.061069 | | 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.085639 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.063432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047386 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2133880064 5.8065830276 2 0.5376115040 14.6291531918 3 0.7685962824 20.9145687427 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.090538474177947 @@ 7 2 -108.766314976538624 @@ 7 3 -108.535330198166562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4883 % Double Excitation Contribution (+/-): 0.4696 % / 1.0420 % ||T1||/||T2|| : 8.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981246 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026553 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.039341 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050693 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.039430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1693 % / 0.5307 % ||T1||/||T2|| : 11.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.898535 | | 5 3 | 2 1 | 21 | | -0.359036 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004161 | | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007011 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008194 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008194 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004085 | | 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004002 | | 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.004220 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003624 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | -0.003543 | | 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.006772 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.005744 | | 5 3 1 1 | 11 4 2 2 | 25 11 | (-) 595 | 0.003441 | | 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004035 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004986 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012426 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003839 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006244 | | 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.003760 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.004322 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010606 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.005388 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011736 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.007169 | | 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006188 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.003569 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.008721 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004427 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.005298 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.005879 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004490 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003762 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.005385 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | 0.003736 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | 0.004306 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.010320 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.007508 | | 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004788 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.003565 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.009724 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.004167 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016398 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004463 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004454 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003801 | | 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004227 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.003627 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.006097 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.005211 | | 1 1 5 3 | 9 8 1 1 | 53 25 | (+) 1421 | -0.003460 | | 1 1 5 3 | 9 8 1 1 | 53 25 | (-) 1421 | 0.003531 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.006825 | | 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004106 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004910 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003718 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004504 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.008805 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004037 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011287 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003656 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005012 | | 5 1 3 1 | 8 13 1 2 | 27 26 | (+) 4113 | -0.003664 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.003881 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004910 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003718 | | 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004350 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004151 | | 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004846 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | 0.004274 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.007982 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | -0.004600 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.003832 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.006999 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.004964 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004251 | | 7 2 1 2 | 4 2 1 1 | 4 28 | (-) 4170 | 0.003568 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.004620 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004711 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.007972 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008538 | | 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.007187 | | 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003624 | | 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003506 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | -0.007081 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | 0.008663 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | 0.006566 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | 0.008870 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | 0.003656 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.008666 | | 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003647 | | 8 2 2 2 | 1 4 1 1 | 17 30 | (-) 4263 | -0.003400 | | 8 2 2 2 | 3 4 1 1 | 19 30 | (+) 4265 | -0.003479 | | 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003836 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.010482 | | 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.004595 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004751 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | 0.007005 | | 5 2 3 2 | 12 1 1 1 | 31 27 | (-) 4157 | 0.003985 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003660 | | 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003970 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007378 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009445 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | 0.006626 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | -0.008394 | | 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | 0.005101 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005012 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003788 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006185 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | -0.003735 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.004145 | | 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | 0.003656 | | 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004459 | | 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.004110 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004440 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.010057 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.007674 | | 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004511 | | 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003550 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.008418 | | 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003745 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003490 | | 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003943 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.012117 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.003871 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004485 | | 7 1 2 2 | 6 10 1 1 | 12 24 | (+) 5833 | 0.003460 | | 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.004136 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.006919 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005478 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.005441 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004593 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.003609 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.004279 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004490 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.006052 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | -0.003834 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.003938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0424 % Double Excitation Contribution (+/-): 0.5402 % / 1.4174 % ||T1||/||T2|| : 7.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.378586 | | 5 3 | 2 1 | 21 | | 0.810856 | | 7 1 | 1 1 | 1 | | 0.355114 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034441 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.034536 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.039817 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.030087 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.034252 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.030030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027983 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589515443 7.0464299651 2 0.2849070363 7.7527148288 3 0.9004769493 24.5032242405 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.044974936216718 @@ 8 2 -109.019019444270612 @@ 8 3 -108.403449531233534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8156 % Double Excitation Contribution : 2.1844 % ||T1||/||T2|| : 6.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.692793 | | 7 2 | 1 1 | 7 | | 0.692800 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008666 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008665 | | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.005998 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.005999 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008880 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008880 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.014692 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.013169 | | 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | -0.007551 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.014691 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.013168 | | 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | 0.007551 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009702 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.028116 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.020758 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.009478 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007358 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.024885 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024692 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.010299 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007358 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.010042 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013156 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.005943 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006466 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012538 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006547 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006616 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012539 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006547 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006616 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013156 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.005943 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006466 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006454 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009701 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.024885 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024693 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.010300 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007357 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.028116 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.020758 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.009478 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007357 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.010043 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.008118 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006454 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.008118 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006129 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005976 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011452 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020258 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008466 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.005997 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007559 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020258 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007558 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008144 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008466 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009131 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009131 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.006974 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.006974 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006206 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020339 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006685 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006206 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020339 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006685 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006995 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006129 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005976 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011452 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008466 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008466 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.005997 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020258 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007558 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020258 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007558 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008144 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006205 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006205 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009131 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.006974 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009130 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.006973 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020338 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020338 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006685 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006685 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006995 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009701 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.010681 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007358 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013739 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006746 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007358 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014356 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006020 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.010043 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.006793 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009800 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008652 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009701 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006746 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007358 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.010681 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007357 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006019 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.010042 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.006793 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009800 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008652 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014356 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.005912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3675 % Double Excitation Contribution : 2.6325 % ||T1||/||T2|| : 6.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.692504 | | 7 2 | 1 1 | 7 | | 0.692499 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.039143 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.039142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6578 % Double Excitation Contribution : 6.3422 % ||T1||/||T2|| : 3.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.678357 | | 7 2 | 2 1 | 8 | | 0.678316 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.072506 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.085619 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.085612 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.072511 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.055700 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.055705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050367 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2189063278 5.9567441929 2 0.2564191189 6.9775191631 3 0.8937776769 24.3209277645 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.085020152724510 @@ 8 2 -109.047507361667186 @@ 8 3 -108.410148803664711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3840 % Double Excitation Contribution (+/-): 0.1503 % / 0.4657 % ||T1||/||T2|| : 12.7020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696090 | | 7 2 | 1 1 | 7 | | 0.696090 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004320 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004320 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004333 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004333 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007337 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006472 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003804 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007338 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006472 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003804 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.011954 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009514 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004622 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014287 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011119 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.005025 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004782 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006422 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003309 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006422 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003309 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004782 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003165 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011732 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014287 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007811 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.011119 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004476 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.005025 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.011954 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009514 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004622 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004008 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003165 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004008 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005532 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009565 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003696 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003151 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003221 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003461 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003879 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003808 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.005833 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.007202 | | 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003415 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005875 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004557 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003433 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003285 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009516 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003534 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.003917 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009491 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003975 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004950 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003904 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003265 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003399 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005532 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003151 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003807 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003221 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009565 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003696 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003880 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003461 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005875 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.005834 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.007202 | | 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003415 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004557 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003433 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003904 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003285 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009516 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003534 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.003916 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003975 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004950 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009491 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003265 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003399 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005051 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004790 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003509 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003602 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005001 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003281 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003665 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006957 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004950 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003282 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004136 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004729 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004140 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005051 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004790 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011732 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007811 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003281 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004476 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003665 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003509 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003602 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004950 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003282 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004136 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004729 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004140 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006957 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1878 % Double Excitation Contribution (+/-): 0.1826 % / 0.6296 % ||T1||/||T2|| : 11.0512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697551 | | 7 2 | 1 1 | 7 | | -0.697533 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.019474 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.019474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3484 % Double Excitation Contribution (+/-): 0.3215 % / 1.3301 % ||T1||/||T2|| : 7.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.692182 | | 7 2 | 2 1 | 8 | | 0.692190 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.031130 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.037640 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.037642 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.031128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025703 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.3039264805661759 Iter. 1: Coupled cluster CCSD energy : -109.1951227959497430 Iter. 2: Coupled cluster CCSD energy : -109.2318225520232318 Iter. 3: Coupled cluster CCSD energy : -109.2363419805172811 Iter. 4: Coupled cluster CCSD energy : -109.2397214672456158 Iter. 5: Coupled cluster CCSD energy : -109.2404525112690266 Iter. 6: Coupled cluster CCSD energy : -109.2405920995917370 Iter. 7: Coupled cluster CCSD energy : -109.2406346396138019 Iter. 8: Coupled cluster CCSD energy : -109.2406431819993031 Iter. 9: Coupled cluster CCSD energy : -109.2406425262393270 Iter. 10: Coupled cluster CCSD energy : -109.2406429132119001 Iter. 11: Coupled cluster CCSD energy : -109.2406426249082756 Iter. 12: Coupled cluster CCSD energy : -109.2406427770835364 Iter. 13: Coupled cluster CCSD energy : -109.2406427152422026 Iter. 14: Coupled cluster CCSD energy : -109.2406427425320317 Iter. 15: Coupled cluster CCSD energy : -109.2406427452583131 CCSD energy converged to within 0.10D-07 is -109.240642745258 Final 2-norm of the CC vector function: 4.19795700D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8071491021 Total RSTAR energy: -109.3039264806 Total CCSD energy: -109.2406427453 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4299243502 11.6988366743 2 0.5709506312 15.5363569916 3 0.5752529681 15.6534295323 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.810718395067127 @@ 1 2 -108.669692114016598 @@ 1 3 -108.665389777178561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1972 % Double Excitation Contribution : 98.8028 % ||T1||/||T2|| : 0.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.065479 | | 2 2 | 2 1 | 28 | | -0.025667 | | 3 3 | 1 1 | 34 | | 0.065479 | | 3 3 | 2 1 | 35 | | -0.025667 | | 5 5 | 1 1 | 41 | | -0.034096 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.382146 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.382146 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.765079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.021883 Printed all double excitations greater than 0.198799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0146 % Double Excitation Contribution : 94.9854 % ||T1||/||T2|| : 0.2298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.150352 | | 2 2 | 2 1 | 28 | | 0.046243 | | 3 3 | 1 1 | 34 | | 0.150352 | | 3 3 | 2 1 | 35 | | -0.046243 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.280121 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.280121 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.596359 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.596359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.044786 Printed all double excitations greater than 0.194921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5398 % Double Excitation Contribution : 88.4602 % ||T1||/||T2|| : 0.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.227638 | | 2 2 | 2 1 | 28 | | 0.070427 | | 3 3 | 1 1 | 34 | | 0.227638 | | 3 3 | 2 1 | 35 | | -0.070427 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.535584 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.535584 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283397 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.067940 Printed all double excitations greater than 0.188107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6148699733 16.7314630828 2 0.6215196061 16.9124087969 3 0.6886364588 18.7387512604 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.625772771951418 @@ 1 2 -108.619123139111935 @@ 1 3 -108.552006286495384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3056 % Double Excitation Contribution (+/-): 0.3697 % / 1.3246 % ||T1||/||T2|| : 7.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.965825 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.026821 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.042745 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.042745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1448 % Double Excitation Contribution (+/-): 61.4691 % / 7.3862 % ||T1||/||T2|| : 0.6725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.223243 | | 2 2 | 1 1 | 27 | | -0.323069 | | 3 3 | 1 1 | 34 | | -0.323069 | | 5 5 | 1 1 | 41 | | -0.172642 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.750951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.111615 Printed all double excitations greater than 0.165958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8896 % Double Excitation Contribution (+/-): 1.0423 % / 5.0682 % ||T1||/||T2|| : 3.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.216977 | | 5 5 | 1 1 | 41 | | -0.854761 | | 5 5 | 2 1 | 42 | | 0.299446 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.061910 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.061910 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.074907 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.109832 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.109832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049439 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4365199867 11.8783130737 2 0.5781870429 15.7332697708 3 0.6170618809 16.7911079231 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.804122758549582 @@ 2 2 -108.662455702311476 @@ 2 3 -108.623580864334699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7390 % Double Excitation Contribution : 38.2610 % ||T1||/||T2|| : 1.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.772794 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462063 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.175620 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.285425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.157148 Printed all double excitations greater than 0.123711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6564 % Double Excitation Contribution : 69.3436 % ||T1||/||T2|| : 0.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.543430 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.379767 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.301799 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.610505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.110736 Printed all double excitations greater than 0.166546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9617 % Double Excitation Contribution : 82.0383 % ||T1||/||T2|| : 0.4679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.344490 | | 2 1 | 1 2 | 8 | | -0.095736 | | 6 5 | 1 1 | 31 | | 0.222398 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.445907 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185879 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.722187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.084763 Printed all double excitations greater than 0.181150 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804061604 10.3513781854 2 0.4834778892 13.1561025999 3 0.5449496937 14.8288354915 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.860236584898246 @@ 2 2 -108.757164856061877 @@ 2 3 -108.695693051515349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3033 % Double Excitation Contribution (+/-): 0.1483 % / 3.5484 % ||T1||/||T2|| : 5.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.967346 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049434 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.113526 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.042842 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.078855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6794 % Double Excitation Contribution (+/-): 13.2875 % / 83.0331 % ||T1||/||T2|| : 0.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.056430 | | 2 1 | 1 2 | 8 | | 0.154505 | | 2 1 | 2 2 | 9 | | -0.049489 | | 6 5 | 1 1 | 31 | | 0.062062 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601387 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.351684 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.639936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.038363 Printed all double excitations greater than 0.196286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0521 % Double Excitation Contribution (+/-): 38.2943 % / 50.6536 % ||T1||/||T2|| : 0.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.320565 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.601797 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.532386 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.429038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.066489 Printed all double excitations greater than 0.188624 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4365199867 11.8783130737 2 0.5781870429 15.7332697708 3 0.6170618809 16.7911079231 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.804122758549582 @@ 3 2 -108.662455702311476 @@ 3 3 -108.623580864334699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7390 % Double Excitation Contribution : 38.2610 % ||T1||/||T2|| : 1.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.772794 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.175620 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.462063 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.285425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.157148 Printed all double excitations greater than 0.123711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6564 % Double Excitation Contribution : 69.3436 % ||T1||/||T2|| : 0.6649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.543430 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.379767 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.610505 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.301799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.110736 Printed all double excitations greater than 0.166546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9617 % Double Excitation Contribution : 82.0383 % ||T1||/||T2|| : 0.4679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.344490 | | 3 1 | 1 2 | 8 | | -0.095736 | | 7 5 | 1 1 | 31 | | 0.222398 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185879 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.445907 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.722187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.084763 Printed all double excitations greater than 0.181150 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3804061604 10.3513781854 2 0.4834778892 13.1561025999 3 0.5449496937 14.8288354915 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.860236584898246 @@ 3 2 -108.757164856061877 @@ 3 3 -108.695693051515349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3033 % Double Excitation Contribution (+/-): 0.1483 % / 3.5484 % ||T1||/||T2|| : 5.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.967346 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.113526 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049434 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.042842 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.078855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6794 % Double Excitation Contribution (+/-): 13.2875 % / 83.0331 % ||T1||/||T2|| : 0.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.056430 | | 3 1 | 1 2 | 8 | | 0.154505 | | 3 1 | 2 2 | 9 | | -0.049489 | | 7 5 | 1 1 | 31 | | 0.062062 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601387 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.351684 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.639936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.038363 Printed all double excitations greater than 0.196286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0521 % Double Excitation Contribution (+/-): 38.2943 % / 50.6536 % ||T1||/||T2|| : 0.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.320565 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.532386 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.601797 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.429038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.066489 Printed all double excitations greater than 0.188624 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4916400633 13.3782066564 2 0.5709503090 15.5363482218 3 0.5752530960 15.6534330125 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.749002681925134 @@ 4 2 -108.669692436302739 @@ 4 3 -108.665389649283412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution : 99.9797 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.010074 | | 3 2 | 5 1 | 11 | | -0.010074 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489592 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489601 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489604 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.002849 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6695 % Double Excitation Contribution : 97.3305 % ||T1||/||T2|| : 0.1656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.109703 | | 2 3 | 2 1 | 15 | | 0.033737 | | 3 2 | 1 1 | 7 | | -0.109703 | | 3 2 | 2 1 | 8 | | 0.033737 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.639494 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.230708 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.639494 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.230708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.032678 Printed all double excitations greater than 0.197312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5101 % Double Excitation Contribution : 93.4899 % ||T1||/||T2|| : 0.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.170977 | | 2 3 | 2 1 | 15 | | 0.052901 | | 3 2 | 1 1 | 7 | | -0.170977 | | 3 2 | 2 1 | 8 | | 0.052901 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.615084 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.615084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 Printed all single excitations greater than 0.051030 Printed all double excitations greater than 0.193380 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4283388900 11.6556941089 2 0.4872938328 13.2599397074 3 0.5894120822 16.0387186273 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.812303855221330 @@ 4 2 -108.753348912460268 @@ 4 3 -108.651230663037438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3594 % Double Excitation Contribution (+/-): 0.0749 % / 99.5656 % ||T1||/||T2|| : 0.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.039288 | | 3 2 | 1 1 | 7 | | -0.039288 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492365 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479817 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492365 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.479817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.011991 Printed all double excitations greater than 0.199640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4817 % Double Excitation Contribution (+/-): 0.1819 % / 98.3364 % ||T1||/||T2|| : 0.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.082097 | | 3 2 | 1 1 | 7 | | 0.082097 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.501670 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.465555 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.501670 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.465555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.024345 Printed all double excitations greater than 0.198513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1256 % Double Excitation Contribution (+/-): 3.1799 % / 81.6945 % ||T1||/||T2|| : 0.4222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.260352 | | 2 3 | 2 1 | 15 | | -0.083123 | | 3 2 | 1 1 | 7 | | -0.260352 | | 3 2 | 2 1 | 8 | | 0.083123 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.561878 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.317965 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.340197 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.317965 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.340197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.077783 Printed all double excitations greater than 0.184255 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2441232947 6.6429327657 2 0.4163795321 11.3302634263 3 0.6214257817 16.9098557038 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.996519450593638 @@ 5 2 -108.824263213114165 @@ 5 3 -108.619216963560675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8199 % Double Excitation Contribution : 4.1801 % ||T1||/||T2|| : 4.7878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686135 | | 7 3 | 1 1 | 37 | | -0.686135 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.048073 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.053525 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.053525 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.048073 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.048343 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.053757 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.048343 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.053757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1319 % Double Excitation Contribution : 3.8681 % ||T1||/||T2|| : 4.9852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.433585 | | 5 1 | 2 2 | 16 | | 0.321013 | | 6 2 | 1 1 | 29 | | 0.565624 | | 7 3 | 1 1 | 37 | | 0.565624 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051014 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196094 Printed all double excitations greater than 0.039335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8099 % Double Excitation Contribution : 6.1901 % ||T1||/||T2|| : 3.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.861068 | | 6 2 | 1 1 | 29 | | 0.245008 | | 7 3 | 1 1 | 37 | | 0.245008 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051605 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067955 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.078289 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.078289 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.054440 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.052822 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054440 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.052822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.193711 Printed all double excitations greater than 0.049760 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1207544465 3.2858956400 2 0.1765216725 4.8033990522 3 0.4920855916 13.3903300961 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.119888298714486 @@ 5 2 -109.064121072743717 @@ 5 3 -108.748557153699338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4140 % Double Excitation Contribution (+/-): 0.1657 % / 0.4203 % ||T1||/||T2|| : 13.0248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692859 | | 7 3 | 1 1 | 37 | | 0.692859 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004970 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004970 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003730 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006723 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005966 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003414 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003730 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006723 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005966 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003414 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005997 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003576 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003275 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004879 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003276 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003312 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004030 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004278 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004850 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008395 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003312 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003275 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004030 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004278 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004850 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003361 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008493 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005997 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010423 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004002 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008936 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004070 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008395 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004879 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003276 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003576 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004195 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003229 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004195 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003229 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003329 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003368 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006668 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003702 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005761 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003363 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005761 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004010 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011401 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003327 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003729 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003976 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011401 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003976 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003486 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004435 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003259 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003920 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003349 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004215 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004543 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006267 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003268 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005022 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003679 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011860 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003100 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013157 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004099 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003136 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004186 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011860 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003268 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007973 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003679 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003944 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004368 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003329 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003368 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006668 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011401 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003349 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004215 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005761 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003363 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004010 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003976 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003702 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011401 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003327 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003729 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003976 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004435 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003259 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003486 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003920 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005761 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003268 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011860 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005022 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004543 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006267 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003268 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007973 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003679 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013157 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003136 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004186 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011860 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003100 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003679 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004099 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003944 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004368 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008493 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010423 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004002 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008936 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004070 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.003062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3356 % Double Excitation Contribution (+/-): 0.0927 % / 0.5717 % ||T1||/||T2|| : 12.2277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.695599 | | 7 3 | 1 1 | 37 | | 0.695599 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004828 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004828 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003812 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006879 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005952 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003475 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003812 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006879 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005952 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003475 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.015353 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015307 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005775 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003774 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003330 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012484 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005027 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004687 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003942 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004171 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005007 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.007633 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003965 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003640 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003330 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003942 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004171 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005007 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003965 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003640 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003348 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.015353 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003509 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015307 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005775 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012484 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005027 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007633 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004687 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003774 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003882 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003882 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003436 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003375 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006519 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003702 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005328 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003401 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003662 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011630 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003386 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003768 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004049 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003458 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003747 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004125 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003378 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003815 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003666 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004135 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003867 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006101 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003263 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004999 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003948 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003692 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011727 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005363 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013673 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004157 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004208 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004405 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003522 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004163 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003733 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004323 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003436 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003375 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006519 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003458 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003666 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004135 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005328 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003401 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003662 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003702 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011630 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003386 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003768 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004049 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004125 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003378 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003747 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003815 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003522 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004163 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004999 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003867 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006101 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004208 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003263 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003948 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003692 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005363 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013673 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004405 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011727 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004157 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003733 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004323 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005245 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006321 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006380 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004845 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004941 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006966 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005245 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006321 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003348 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006380 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003509 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004845 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004941 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4812 % Double Excitation Contribution (+/-): 0.2366 % / 1.2822 % ||T1||/||T2|| : 8.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.887194 | | 5 1 | 2 2 | 16 | | -0.400300 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037569 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037569 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.029446 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.029446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024648 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2389245862 6.5014687129 2 0.5455088454 14.8440507826 3 0.7022286599 19.1086138674 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.001718159036315 @@ 6 2 -108.695133899839632 @@ 6 3 -108.538414085371940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2981 % Double Excitation Contribution : 5.7019 % ||T1||/||T2|| : 4.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.961209 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055243 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.134939 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.081131 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2281 % Double Excitation Contribution : 4.7719 % ||T1||/||T2|| : 4.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.896665 | | 5 2 | 2 1 | 18 | | -0.328379 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089158 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6505 % Double Excitation Contribution : 50.3495 % ||T1||/||T2|| : 0.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.660205 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.515498 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181734 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.369899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.140926 Printed all double excitations greater than 0.141915 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1945297322 5.2934232829 2 0.4979172068 13.5490164200 3 0.6923233601 18.8390769480 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.046113013068734 @@ 6 2 -108.742725538419407 @@ 6 3 -108.548319385204252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7214 % Double Excitation Contribution (+/-): 0.2165 % / 1.0621 % ||T1||/||T2|| : 8.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981442 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024468 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031621 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048193 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9806 % Double Excitation Contribution (+/-): 0.1365 % / 0.8829 % ||T1||/||T2|| : 9.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.884747 | | 5 2 | 2 1 | 18 | | -0.386226 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.033446 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.028193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0556 % Double Excitation Contribution (+/-): 4.6288 % / 39.3155 % ||T1||/||T2|| : 1.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.708164 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.324063 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.202279 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.478029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.149741 Printed all double excitations greater than 0.132581 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2389245862 6.5014687129 2 0.5455088454 14.8440507826 3 0.7022286599 19.1086138674 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.001718159036315 @@ 7 2 -108.695133899839618 @@ 7 3 -108.538414085371940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2981 % Double Excitation Contribution : 5.7019 % ||T1||/||T2|| : 4.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.961209 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055243 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.081131 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.134939 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2281 % Double Excitation Contribution : 4.7719 % ||T1||/||T2|| : 4.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.896665 | | 5 3 | 2 1 | 21 | | -0.328379 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089158 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195170 Printed all double excitations greater than 0.043689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6505 % Double Excitation Contribution : 50.3495 % ||T1||/||T2|| : 0.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.660205 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181734 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.515498 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.369899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.140926 Printed all double excitations greater than 0.141915 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1945297322 5.2934232829 2 0.4979172068 13.5490164200 3 0.6923233601 18.8390769480 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.046113013068734 @@ 7 2 -108.742725538419407 @@ 7 3 -108.548319385204266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7214 % Double Excitation Contribution (+/-): 0.2165 % / 1.0621 % ||T1||/||T2|| : 8.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981442 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024468 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024154 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048193 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9806 % Double Excitation Contribution (+/-): 0.1365 % / 0.8829 % ||T1||/||T2|| : 9.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.884747 | | 5 3 | 2 1 | 21 | | -0.386226 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.033446 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.028193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0556 % Double Excitation Contribution (+/-): 4.6288 % / 39.3155 % ||T1||/||T2|| : 1.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.708164 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.202279 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.324063 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.478029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.149741 Printed all double excitations greater than 0.132581 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2233031194 6.0763869766 2 0.2441233364 6.6429339018 3 0.8591147445 23.3777013923 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.017339625882116 @@ 8 2 -108.996519408845316 @@ 8 3 -108.381528000783561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1295 % Double Excitation Contribution : 2.8705 % ||T1||/||T2|| : 5.8170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.689862 | | 7 2 | 1 1 | 7 | | 0.689862 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008901 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008901 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007264 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007264 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012722 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011334 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012722 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011334 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012594 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.030888 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018626 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.008136 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009283 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.025281 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024342 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009539 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009284 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014086 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014971 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013078 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013078 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014971 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012594 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.025281 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024342 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009539 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009284 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.030888 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018626 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.008136 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009284 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014086 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007329 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007329 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007098 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012854 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022881 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011059 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007618 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007911 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022881 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007911 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007588 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007842 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011059 | | 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006844 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010882 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010882 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008641 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008641 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006800 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023992 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007421 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006800 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023992 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007421 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007531 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009137 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007098 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012854 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011059 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011059 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007618 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022881 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007911 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022881 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007911 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007588 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007842 | | 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006844 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006800 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006800 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010882 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008641 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010882 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008641 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023992 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023992 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007421 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007421 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007531 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009137 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012594 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012925 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021458 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.006895 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009284 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016696 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.018532 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.015743 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009284 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018589 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007039 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014086 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007796 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009919 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009459 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012594 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.018532 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.015743 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009284 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012925 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021458 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.006895 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009284 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007039 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014086 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007796 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009919 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009459 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018589 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.006777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8199 % Double Excitation Contribution : 4.1801 % ||T1||/||T2|| : 4.7878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.686136 | | 7 2 | 1 1 | 7 | | 0.686136 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048344 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053756 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048344 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7301 % Double Excitation Contribution : 16.2699 % ||T1||/||T2|| : 2.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.639938 | | 7 2 | 2 1 | 8 | | 0.639917 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.092730 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.118213 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.118210 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.092733 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.084002 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.084000 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.109853 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.128285 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.128288 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.109856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.183008 Printed all double excitations greater than 0.080672 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1765214434 4.8033928168 2 0.2129192083 5.7938263822 3 0.7622623576 20.7422138821 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.064121301891163 @@ 8 2 -109.027723536977931 @@ 8 3 -108.478380387633393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3356 % Double Excitation Contribution (+/-): 0.0927 % / 0.5717 % ||T1||/||T2|| : 12.2275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.695598 | | 7 2 | 1 1 | 7 | | 0.695598 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004828 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004828 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003811 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003811 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006878 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005952 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003475 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006878 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005952 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003475 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008766 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007633 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014224 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009540 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004018 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004048 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006949 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006949 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004048 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.003346 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014224 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003508 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009540 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004018 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008766 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007633 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003882 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003882 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003436 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003375 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006519 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011630 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003667 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004135 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003401 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003663 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004049 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003702 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003458 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003386 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003768 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003747 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004124 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003378 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003816 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005328 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003866 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006101 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004999 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005363 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004208 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013671 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004157 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004404 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003522 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011727 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004163 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003263 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004941 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003948 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003692 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003733 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004323 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003436 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003375 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006519 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003702 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003401 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005328 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003663 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003458 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003386 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003768 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011630 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004049 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004124 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003378 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003747 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003816 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003667 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004135 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004999 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003866 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006101 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003522 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003263 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005363 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004208 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003948 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013671 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004404 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004163 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004941 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011727 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003692 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004157 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003733 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004323 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005245 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006322 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006982 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003330 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005232 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.007506 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006462 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004845 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008739 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003775 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006967 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003942 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004171 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005008 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004688 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005245 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006322 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.003346 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.007506 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003508 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006462 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004845 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003330 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006982 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003775 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006967 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003942 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004171 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005008 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004688 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008739 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9303 % Double Excitation Contribution (+/-): 0.1119 % / 0.9578 % ||T1||/||T2|| : 9.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696031 | | 7 2 | 1 1 | 7 | | -0.696031 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.024071 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026938 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.024071 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2434 % Double Excitation Contribution (+/-): 0.5901 % / 96.1665 % ||T1||/||T2|| : 0.1831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.079134 | | 6 3 | 2 1 | 16 | | -0.036879 | | 7 2 | 2 1 | 8 | | -0.036880 | | 8 1 | 1 2 | 4 | | -0.148926 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675922 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.036019 Printed all double excitations greater than 0.196730 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2406427452583131 Iter. 1: Coupled cluster CC3 energy : -109.2827186900019143 Iter. 2: Coupled cluster CC3 energy : -109.2739477392112803 Iter. 3: Coupled cluster CC3 energy : -109.2753404025064015 Iter. 4: Coupled cluster CC3 energy : -109.2756229130547609 Iter. 5: Coupled cluster CC3 energy : -109.2757276194090963 Iter. 6: Coupled cluster CC3 energy : -109.2757887016643821 Iter. 7: Coupled cluster CC3 energy : -109.2758085016546516 Iter. 8: Coupled cluster CC3 energy : -109.2758125323905176 Iter. 9: Coupled cluster CC3 energy : -109.2758132577728816 Iter. 10: Coupled cluster CC3 energy : -109.2758132124278205 Iter. 11: Coupled cluster CC3 energy : -109.2758134007935951 Iter. 12: Coupled cluster CC3 energy : -109.2758134045283640 CC3 energy converged to within 0.10D-07 is -109.275813404528 Final 2-norm of the CC vector function: 2.86958504D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8071491021 Total RSTAR energy: -109.2406427453 Total CC3 energy: -109.2758134045 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.575253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3483442986 9.4789305470 2 0.4794025430 13.0452067885 3 0.4973498909 13.5335789684 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.927469105910532 @@ 1 2 -108.796410861539769 @@ 1 3 -108.778463513614398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7871 % Double Excitation Contribution : 99.2129 % ||T1||/||T2|| : 0.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.021953 | | 2 2 | 1 1 | 27 | | 0.053294 | | 2 2 | 2 1 | 28 | | -0.021668 | | 3 3 | 1 1 | 34 | | 0.053294 | | 3 3 | 2 1 | 35 | | -0.021668 | | 5 5 | 1 1 | 41 | | -0.020553 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375563 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375563 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.017744 Printed all double excitations greater than 0.199211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1977 % Double Excitation Contribution : 99.8023 % ||T1||/||T2|| : 0.0445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | 0.020236 | | 2 2 | 1 1 | 27 | | -0.023225 | | 2 2 | 2 1 | 28 | | 0.011224 | | 3 3 | 1 1 | 34 | | 0.023225 | | 3 3 | 2 1 | 35 | | -0.011224 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.274557 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.274557 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.594465 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.594465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.008893 Printed all double excitations greater than 0.199802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1865 % Double Excitation Contribution : 95.8135 % ||T1||/||T2|| : 0.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.132345 | | 2 2 | 2 1 | 28 | | 0.051831 | | 3 3 | 1 1 | 34 | | 0.132345 | | 3 3 | 2 1 | 35 | | -0.051831 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.449150 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.449150 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.313148 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.313148 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.351701 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.351701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.040922 Printed all double excitations greater than 0.195769 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= 0.497350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350734 9.543965 2 0.482628 13.132983 3 0.499768 13.599375 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= 0.499768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350658 9.541897 2 0.482533 13.130402 3 0.499699 13.597502 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.776114378079001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7962 % Double Excitation Contribution : 99.2038 % ||T1||/||T2|| : 0.0896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.021722 | | 2 2 | 1 1 | 27 | | 0.053628 | | 2 2 | 2 1 | 28 | | -0.021780 | | 3 3 | 1 1 | 34 | | 0.053628 | | 3 3 | 2 1 | 35 | | -0.021780 | | 5 5 | 1 1 | 41 | | -0.020931 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375679 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375679 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.017846 Printed all double excitations greater than 0.199202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1853 % Double Excitation Contribution : 99.8147 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | 0.019359 | | 2 2 | 1 1 | 27 | | -0.022555 | | 2 2 | 2 1 | 28 | | 0.010752 | | 3 3 | 1 1 | 34 | | 0.022555 | | 3 3 | 2 1 | 35 | | -0.010752 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.260961 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.260961 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.602198 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.602198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.008610 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4800 % Double Excitation Contribution : 95.5200 % ||T1||/||T2|| : 0.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.137192 | | 2 2 | 2 1 | 28 | | 0.053195 | | 3 3 | 1 1 | 34 | | 0.137192 | | 3 3 | 2 1 | 35 | | -0.053195 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.459497 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.459497 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.309682 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.309682 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.338171 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.338171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.042332 Printed all double excitations greater than 0.195469 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= 0.482533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351169 9.555785 2 0.483214 13.148923 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= 0.483214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351149 9.555258 2 0.483188 13.148224 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.792625050164048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7978 % Double Excitation Contribution : 99.2022 % ||T1||/||T2|| : 0.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.021689 | | 2 2 | 1 1 | 27 | | 0.053686 | | 2 2 | 2 1 | 28 | | -0.021810 | | 3 3 | 1 1 | 34 | | 0.053686 | | 3 3 | 2 1 | 35 | | -0.021810 | | 5 5 | 1 1 | 41 | | -0.020976 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375701 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375701 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.017864 Printed all double excitations greater than 0.199201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1821 % Double Excitation Contribution : 99.8179 % ||T1||/||T2|| : 0.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 16 | | 0.019180 | | 2 2 | 1 1 | 27 | | -0.022336 | | 2 2 | 2 1 | 28 | | 0.010644 | | 3 3 | 1 1 | 34 | | 0.022336 | | 3 3 | 2 1 | 35 | | -0.010644 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.258237 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.258237 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.603719 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.603719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.008534 Printed all double excitations greater than 0.199818 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354886 9.656943 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354788 9.654281 Converged root to diff. 0.000098 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.921025087525280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8130 % Double Excitation Contribution : 99.1870 % ||T1||/||T2|| : 0.0905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.021316 | | 2 2 | 1 1 | 27 | | 0.054229 | | 2 2 | 2 1 | 28 | | -0.021986 | | 3 3 | 1 1 | 34 | | 0.054229 | | 3 3 | 2 1 | 35 | | -0.021986 | | 5 5 | 1 1 | 41 | | -0.021623 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375913 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375913 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.018033 Printed all double excitations greater than 0.199185 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.688636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202602301 14.1570010103 2 0.6031062083 16.4113547548 3 0.6538428698 17.7919695418 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.755553174430986 @@ 1 2 -108.672707196179786 @@ 1 3 -108.621970534774860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4718 % Double Excitation Contribution (+/-): 85.5422 % / 9.9861 % ||T1||/||T2|| : 0.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.114848 | | 2 2 | 2 1 | 28 | | 0.054088 | | 3 3 | 1 1 | 34 | | -0.114848 | | 3 3 | 2 1 | 35 | | 0.054088 | | 5 5 | 1 1 | 41 | | -0.088300 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.880101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9026 Printed all single excitations greater than 0.042293 Printed all double excitations greater than 0.195477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7070 % Double Excitation Contribution (+/-): 0.4084 % / 1.8846 % ||T1||/||T2|| : 6.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.965347 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030318 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048262 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.1880 % Double Excitation Contribution (+/-): 0.7671 % / 30.0449 % ||T1||/||T2|| : 1.4985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.740548 | | 5 5 | 2 1 | 42 | | 0.276455 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.329601 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.138271 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.329601 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.138271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.166359 Printed all double excitations greater than 0.111017 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= 0.653843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521773 14.198161 2 0.603373 16.418614 3 0.654695 17.815151 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= 0.654695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521740 14.197265 2 0.603370 16.418523 3 0.654688 17.814965 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.621125480380357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6308 % Double Excitation Contribution (+/-): 85.4039 % / 9.9653 % ||T1||/||T2|| : 0.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.117834 | | 2 2 | 2 1 | 28 | | 0.054445 | | 3 3 | 1 1 | 34 | | -0.117834 | | 3 3 | 2 1 | 35 | | 0.054445 | | 5 5 | 1 1 | 41 | | -0.088674 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.879400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9027 Printed all single excitations greater than 0.043039 Printed all double excitations greater than 0.195314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7205 % Double Excitation Contribution (+/-): 0.4068 % / 1.8727 % ||T1||/||T2|| : 6.5474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.965433 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030271 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048157 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8522 % Double Excitation Contribution (+/-): 0.7656 % / 29.3823 % ||T1||/||T2|| : 1.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.744318 | | 5 5 | 2 1 | 42 | | 0.277405 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.325456 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.136692 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.325456 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.136693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.167155 Printed all double excitations greater than 0.109814 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= 0.603370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523890 14.255782 2 0.603745 16.428734 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= 0.603745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.523877 14.255409 2 0.603744 16.428696 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.672069902370808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8626 % Double Excitation Contribution (+/-): 85.2028 % / 9.9346 % ||T1||/||T2|| : 0.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.122046 | | 2 2 | 2 1 | 28 | | 0.054962 | | 3 3 | 1 1 | 34 | | -0.122045 | | 3 3 | 2 1 | 35 | | 0.054962 | | 5 5 | 1 1 | 41 | | -0.089264 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.878392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9030 Printed all single excitations greater than 0.044103 Printed all double excitations greater than 0.195077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7417 % Double Excitation Contribution (+/-): 0.4048 % / 1.8536 % ||T1||/||T2|| : 6.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.965574 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030228 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048037 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030055 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527060 14.342030 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526937 14.338687 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526941 14.338802 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.748872109573085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2082 % Double Excitation Contribution (+/-): 84.9034 % / 9.8884 % ||T1||/||T2|| : 0.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.128066 | | 2 2 | 2 1 | 28 | | 0.055699 | | 3 3 | 1 1 | 34 | | -0.128060 | | 3 3 | 2 1 | 35 | | 0.055697 | | 5 5 | 1 1 | 41 | | -0.090149 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.876899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.045643 Printed all double excitations greater than 0.194722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.617062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800109932 10.3406251400 2 0.4983332459 13.5603374197 3 0.5265558689 14.3283140565 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.895802411327068 @@ 2 2 -108.777480158595779 @@ 2 3 -108.749257535632452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2133 % Double Excitation Contribution : 71.7867 % ||T1||/||T2|| : 0.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.518993 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.625604 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.216802 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.470377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.106232 Printed all double excitations greater than 0.169454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9680 % Double Excitation Contribution : 74.0320 % ||T1||/||T2|| : 0.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.500435 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.180796 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.670127 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.441140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.101918 Printed all double excitations greater than 0.172084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2828 % Double Excitation Contribution : 61.7172 % ||T1||/||T2|| : 0.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.605942 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.375901 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.295584 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.539760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.123746 Printed all double excitations greater than 0.157121 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= 0.526556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383013 10.422326 2 0.501417 13.644245 3 0.529409 14.405945 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= 0.529409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382918 10.419736 2 0.501331 13.641907 3 0.529331 14.403816 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.746482885674183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2817 % Double Excitation Contribution : 70.7183 % ||T1||/||T2|| : 0.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.528912 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.621434 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215594 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.465191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.108225 Printed all double excitations greater than 0.168188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7471 % Double Excitation Contribution : 72.2529 % ||T1||/||T2|| : 0.6197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.517695 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.654765 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.451607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.105351 Printed all double excitations greater than 0.170003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3800 % Double Excitation Contribution : 63.6200 % ||T1||/||T2|| : 0.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.590087 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.391065 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.286958 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.554566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.120632 Printed all double excitations greater than 0.159524 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= 0.501331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383803 10.443811 2 0.502235 13.666502 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= 0.502235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383773 10.442986 2 0.502211 13.665866 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.773602069611655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6047 % Double Excitation Contribution : 70.3953 % ||T1||/||T2|| : 0.6485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.531873 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.620151 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215283 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.463609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.108820 Printed all double excitations greater than 0.167804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2961 % Double Excitation Contribution : 71.7039 % ||T1||/||T2|| : 0.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.522908 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.649808 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.454692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.106388 Printed all double excitations greater than 0.169356 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387240 10.537336 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387147 10.534808 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.888666316942690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8972 % Double Excitation Contribution : 69.1028 % ||T1||/||T2|| : 0.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.543568 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.615060 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213936 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.457153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.111170 Printed all double excitations greater than 0.166256 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.544950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640532429 9.9063926663 2 0.3839800408 10.4486284196 3 0.4407527477 11.9934923603 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.911760161595311 @@ 2 2 -108.891833363711058 @@ 2 3 -108.835060656789906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5125 % Double Excitation Contribution (+/-): 0.1824 % / 16.3051 % ||T1||/||T2|| : 2.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.900740 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.213943 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.301652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.182770 Printed all double excitations greater than 0.081210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5113 % Double Excitation Contribution (+/-): 18.7161 % / 67.7726 % ||T1||/||T2|| : 0.3952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.103769 | | 6 5 | 1 1 | 31 | | 0.340552 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592099 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.419871 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209246 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.486625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.073515 Printed all double excitations greater than 0.185999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0637 % Double Excitation Contribution (+/-): 23.6734 % / 27.2630 % ||T1||/||T2|| : 0.9814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.688715 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.474814 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.321582 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.367740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.140091 Printed all double excitations greater than 0.142739 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= 0.440753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365891 9.956403 2 0.388078 10.560131 3 0.444629 12.098976 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= 0.444629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365841 9.955028 2 0.387930 10.556115 3 0.444490 12.095193 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= 0.444490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365842 9.955071 2 0.387935 10.556252 3 0.444495 12.095323 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.831318438850431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2205 % Double Excitation Contribution (+/-): 0.1687 % / 14.6107 % ||T1||/||T2|| : 2.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.909989 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209601 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.279753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.184630 Printed all double excitations greater than 0.076888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5182 % Double Excitation Contribution (+/-): 18.2950 % / 70.1868 % ||T1||/||T2|| : 0.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.107365 | | 6 5 | 1 1 | 31 | | 0.309428 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.597418 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.414964 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.192158 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.509836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.067877 Printed all double excitations greater than 0.188130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0687 % Double Excitation Contribution (+/-): 24.8784 % / 29.0528 % ||T1||/||T2|| : 0.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.667300 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.486705 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.340018 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.376517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.135748 Printed all double excitations greater than 0.146876 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= 0.387935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366723 9.979052 2 0.390033 10.613329 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= 0.390033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366707 9.978609 2 0.389957 10.611276 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.885856174534823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9970 % Double Excitation Contribution (+/-): 0.1644 % / 13.8386 % ||T1||/||T2|| : 2.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.914159 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.207078 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.269308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185469 Printed all double excitations greater than 0.074841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6669 % Double Excitation Contribution (+/-): 18.0689 % / 71.2642 % ||T1||/||T2|| : 0.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.109003 | | 6 5 | 1 1 | 31 | | 0.295070 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.599495 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.412310 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.520166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.065320 Printed all double excitations greater than 0.189032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367042 9.987708 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367040 9.987675 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 -108.908773089495014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2843 % Double Excitation Contribution (+/-): 0.1625 % / 13.5532 % ||T1||/||T2|| : 2.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.915699 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.206201 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.265302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.185779 Printed all double excitations greater than 0.074069 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.617062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800109932 10.3406251400 2 0.4983332459 13.5603374197 3 0.5265558689 14.3283140565 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.895802411327068 @@ 3 2 -108.777480158595779 @@ 3 3 -108.749257535632452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2133 % Double Excitation Contribution : 71.7867 % ||T1||/||T2|| : 0.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.518993 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.216802 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.625604 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.470377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.106232 Printed all double excitations greater than 0.169454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9680 % Double Excitation Contribution : 74.0320 % ||T1||/||T2|| : 0.5923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.500435 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.180796 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.441140 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.670127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.101918 Printed all double excitations greater than 0.172084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2828 % Double Excitation Contribution : 61.7172 % ||T1||/||T2|| : 0.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.605942 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.295584 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.375901 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.539760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.123746 Printed all double excitations greater than 0.157121 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= 0.526556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383013 10.422326 2 0.501417 13.644245 3 0.529409 14.405945 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= 0.529409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382918 10.419736 2 0.501331 13.641907 3 0.529331 14.403816 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.746482885674183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2817 % Double Excitation Contribution : 70.7183 % ||T1||/||T2|| : 0.6435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.528912 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215594 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.621434 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.465191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.108225 Printed all double excitations greater than 0.168188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.7471 % Double Excitation Contribution : 72.2529 % ||T1||/||T2|| : 0.6197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.517695 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.451607 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.654765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.105351 Printed all double excitations greater than 0.170003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3800 % Double Excitation Contribution : 63.6200 % ||T1||/||T2|| : 0.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.590087 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.286958 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.391065 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.554566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.120632 Printed all double excitations greater than 0.159524 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= 0.501331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383803 10.443811 2 0.502235 13.666502 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= 0.502235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383773 10.442986 2 0.502211 13.665866 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.773602069611655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6047 % Double Excitation Contribution : 70.3953 % ||T1||/||T2|| : 0.6485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.531873 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215283 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.620151 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.463609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.108820 Printed all double excitations greater than 0.167804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2961 % Double Excitation Contribution : 71.7039 % ||T1||/||T2|| : 0.6282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.522908 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.454692 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.649808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.106388 Printed all double excitations greater than 0.169356 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387240 10.537336 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387147 10.534808 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.888666316942690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8972 % Double Excitation Contribution : 69.1028 % ||T1||/||T2|| : 0.6687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.543568 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213936 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.615060 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.457153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.111170 Printed all double excitations greater than 0.166256 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.544950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640532429 9.9063926663 2 0.3839800408 10.4486284196 3 0.4407527477 11.9934923603 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.911760161595311 @@ 3 2 -108.891833363711058 @@ 3 3 -108.835060656789906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5125 % Double Excitation Contribution (+/-): 0.1824 % / 16.3051 % ||T1||/||T2|| : 2.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.900740 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.213943 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.301652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.182770 Printed all double excitations greater than 0.081210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5113 % Double Excitation Contribution (+/-): 18.7161 % / 67.7726 % ||T1||/||T2|| : 0.3952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.103769 | | 7 5 | 1 1 | 31 | | 0.340552 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209246 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592099 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.419871 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.486625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.073515 Printed all double excitations greater than 0.185999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.0637 % Double Excitation Contribution (+/-): 23.6734 % / 27.2630 % ||T1||/||T2|| : 0.9814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.688715 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.321582 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.474814 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.367740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.140091 Printed all double excitations greater than 0.142739 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= 0.440753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365891 9.956403 2 0.388078 10.560131 3 0.444629 12.098976 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= 0.444629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365841 9.955028 2 0.387930 10.556115 3 0.444490 12.095193 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= 0.444490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365842 9.955071 2 0.387935 10.556252 3 0.444495 12.095323 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.831318438850431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2205 % Double Excitation Contribution (+/-): 0.1687 % / 14.6107 % ||T1||/||T2|| : 2.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.909989 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209601 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.279753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.184630 Printed all double excitations greater than 0.076888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5182 % Double Excitation Contribution (+/-): 18.2950 % / 70.1868 % ||T1||/||T2|| : 0.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.107365 | | 7 5 | 1 1 | 31 | | 0.309428 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.192158 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.597418 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.414964 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.509836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.067877 Printed all double excitations greater than 0.188130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0687 % Double Excitation Contribution (+/-): 24.8784 % / 29.0528 % ||T1||/||T2|| : 0.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.667300 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.340018 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.486705 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.376517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.135748 Printed all double excitations greater than 0.146876 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= 0.387935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366723 9.979052 2 0.390033 10.613329 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= 0.390033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366707 9.978609 2 0.389957 10.611276 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.885856174534808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9970 % Double Excitation Contribution (+/-): 0.1644 % / 13.8386 % ||T1||/||T2|| : 2.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.914159 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.207078 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.269308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185469 Printed all double excitations greater than 0.074841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6669 % Double Excitation Contribution (+/-): 18.0689 % / 71.2642 % ||T1||/||T2|| : 0.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.109003 | | 7 5 | 1 1 | 31 | | 0.295070 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.599495 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.412310 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.520166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.065320 Printed all double excitations greater than 0.189032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367042 9.987708 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367040 9.987675 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 -108.908773089495014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2843 % Double Excitation Contribution (+/-): 0.1625 % / 13.5532 % ||T1||/||T2|| : 2.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.915699 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.206201 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.265302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.185779 Printed all double excitations greater than 0.074069 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.575253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4186532003 11.3921330854 2 0.4794025763 13.0452076941 3 0.4973492216 13.5335607542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.857160204181056 @@ 4 2 -108.796410828257777 @@ 4 3 -108.778464182974190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009789 | | 3 2 | 5 1 | 11 | | -0.009789 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489555 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489555 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489555 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.002769 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1027 % Double Excitation Contribution : 99.8973 % ||T1||/||T2|| : 0.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.016736 | | 2 3 | 2 1 | 15 | | 0.008088 | | 3 2 | 1 1 | 7 | | -0.016736 | | 3 2 | 2 1 | 8 | | 0.008088 | | 4 1 | 1 2 | 4 | | -0.014580 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.395633 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.299152 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.557451 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.299152 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.557451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.006408 Printed all double excitations greater than 0.199897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2553 % Double Excitation Contribution : 97.7447 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.097135 | | 2 3 | 2 1 | 15 | | 0.038042 | | 3 2 | 1 1 | 7 | | -0.097135 | | 3 2 | 2 1 | 8 | | 0.038042 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.459637 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.587785 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.587785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.030035 Printed all double excitations greater than 0.197732 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= 0.497349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420797 11.450481 2 0.482628 13.132990 3 0.499769 13.599393 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= 0.499769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420732 11.448708 2 0.482533 13.130379 3 0.499695 13.597396 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.776118288247446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009800 | | 3 2 | 5 1 | 11 | | -0.009800 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489528 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489527 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489528 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.002772 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0963 % Double Excitation Contribution : 99.9037 % ||T1||/||T2|| : 0.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.016264 | | 2 3 | 2 1 | 15 | | 0.007753 | | 3 2 | 1 1 | 7 | | -0.016264 | | 3 2 | 2 1 | 8 | | 0.007753 | | 4 1 | 1 2 | 4 | | -0.013953 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.375982 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.308477 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.559170 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.308477 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.559170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.006208 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4197 % Double Excitation Contribution : 97.5803 % ||T1||/||T2|| : 0.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.100827 | | 2 3 | 2 1 | 15 | | 0.039095 | | 3 2 | 1 1 | 7 | | -0.100827 | | 3 2 | 2 1 | 8 | | 0.039095 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.455120 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.586208 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.586208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.031111 Printed all double excitations greater than 0.197565 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= 0.482533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421193 11.461248 2 0.483215 13.148948 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= 0.483215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421175 11.460753 2 0.483187 13.148188 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.792626368689355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009797 | | 3 2 | 5 1 | 11 | | -0.009797 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489523 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489522 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489523 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.002771 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0949 % Double Excitation Contribution : 99.9051 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.016134 | | 2 3 | 2 1 | 15 | | 0.007678 | | 3 2 | 1 1 | 7 | | -0.016134 | | 3 2 | 2 1 | 8 | | 0.007678 | | 4 1 | 1 2 | 4 | | -0.013846 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.372535 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.310278 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.559333 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.310278 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.559333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.006161 Printed all double excitations greater than 0.199905 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422792 11.504759 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422751 11.503629 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.853062787523228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution : 99.9808 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009808 | | 3 2 | 5 1 | 11 | | -0.009808 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.489501 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.489501 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.489501 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.489501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.002774 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.589412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3502778354 9.5315447580 2 0.4023869636 10.9495062675 3 0.4833060693 13.1514271438 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.925535569175608 @@ 4 2 -108.873426440930672 @@ 4 3 -108.792507335187622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2722 % Double Excitation Contribution (+/-): 0.0674 % / 99.6603 % ||T1||/||T2|| : 0.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.033847 | | 3 2 | 1 1 | 7 | | -0.033847 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488601 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483914 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488601 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.010435 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8263 % Double Excitation Contribution (+/-): 0.1966 % / 98.9771 % ||T1||/||T2|| : 0.0913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.060999 | | 2 3 | 2 1 | 15 | | 0.018380 | | 3 2 | 1 1 | 7 | | 0.060999 | | 3 2 | 2 1 | 8 | | -0.018380 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.473331 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487594 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.473331 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.487594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.018180 Printed all double excitations greater than 0.199172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0388 % Double Excitation Contribution (+/-): 1.0272 % / 97.9340 % ||T1||/||T2|| : 0.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.064679 | | 2 3 | 2 1 | 15 | | -0.030039 | | 3 2 | 1 1 | 7 | | -0.064679 | | 3 2 | 2 1 | 8 | | 0.030039 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.888529 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.221753 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.221753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.020384 Printed all double excitations greater than 0.198958 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= 0.483306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353422 9.617094 2 0.406127 11.051275 3 0.488198 13.284538 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= 0.488198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353281 9.613275 2 0.405962 11.046780 3 0.487984 13.278711 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= 0.487984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353288 9.613442 2 0.405969 11.046976 3 0.487993 13.278964 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.787820428460023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2740 % Double Excitation Contribution (+/-): 0.0674 % / 99.6586 % ||T1||/||T2|| : 0.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.033967 | | 3 2 | 1 1 | 7 | | -0.033967 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488650 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483778 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488650 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.010469 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8459 % Double Excitation Contribution (+/-): 0.1936 % / 98.9605 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.061712 | | 2 3 | 2 1 | 15 | | 0.018623 | | 3 2 | 1 1 | 7 | | 0.061712 | | 3 2 | 2 1 | 8 | | -0.018623 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.475412 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486557 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.475412 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.486557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.018395 Printed all double excitations greater than 0.199152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1426 % Double Excitation Contribution (+/-): 1.0696 % / 97.7877 % ||T1||/||T2|| : 0.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.068105 | | 2 3 | 2 1 | 15 | | -0.030981 | | 3 2 | 1 1 | 7 | | -0.068105 | | 3 2 | 2 1 | 8 | | 0.030981 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886120 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.220797 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.220797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.021379 Printed all double excitations greater than 0.198854 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= 0.405969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355577 9.675752 2 0.408655 11.120074 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= 0.408655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355504 9.673760 2 0.408570 11.117753 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.867243485737106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2753 % Double Excitation Contribution (+/-): 0.0674 % / 99.6573 % ||T1||/||T2|| : 0.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.034053 | | 3 2 | 1 1 | 7 | | -0.034053 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488690 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483682 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488690 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.010494 Printed all double excitations greater than 0.199725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8617 % Double Excitation Contribution (+/-): 0.1916 % / 98.9468 % ||T1||/||T2|| : 0.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.062279 | | 2 3 | 2 1 | 15 | | 0.018811 | | 3 2 | 1 1 | 7 | | 0.062279 | | 3 2 | 2 1 | 8 | | -0.018811 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.476894 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485729 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.476894 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.485729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.018565 Printed all double excitations greater than 0.199136 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356927 9.712479 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356890 9.711458 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.918923889932799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2764 % Double Excitation Contribution (+/-): 0.0674 % / 99.6562 % ||T1||/||T2|| : 0.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.034128 | | 3 2 | 1 1 | 7 | | -0.034128 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.488740 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483596 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.488740 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.010515 Printed all double excitations greater than 0.199723 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.621426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255006240 6.1361841186 2 0.3488226429 9.4919469560 3 0.5924128856 16.1203746420 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.050312780551465 @@ 5 2 -108.926990761666588 @@ 5 3 -108.683400518889925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8611 % Double Excitation Contribution : 4.1389 % ||T1||/||T2|| : 4.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.688012 | | 7 3 | 1 1 | 37 | | -0.688012 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058960 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.061733 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.058960 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4043 % Double Excitation Contribution : 3.5957 % ||T1||/||T2|| : 5.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.286158 | | 5 1 | 2 2 | 16 | | 0.257718 | | 6 2 | 1 1 | 29 | | 0.628503 | | 7 3 | 1 1 | 37 | | 0.628503 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059232 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0016 % Double Excitation Contribution : 7.9984 % ||T1||/||T2|| : 3.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.897965 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058070 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077605 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.091961 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.091961 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067039 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.064004 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067039 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.064004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056563 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= 0.592413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226188 6.154877 2 0.350822 9.546343 3 0.592895 16.133498 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= 0.592895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226177 6.154586 2 0.350792 9.545537 3 0.592888 16.133303 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.682925412740744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8600 % Double Excitation Contribution : 4.1400 % ||T1||/||T2|| : 4.8119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.687986 | | 7 3 | 1 1 | 37 | | -0.687986 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058807 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.061634 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.058807 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3927 % Double Excitation Contribution : 3.6073 % ||T1||/||T2|| : 5.1693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.289271 | | 5 1 | 2 2 | 16 | | 0.259178 | | 6 2 | 1 1 | 29 | | 0.627402 | | 7 3 | 1 1 | 37 | | 0.627402 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059177 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0270 % Double Excitation Contribution : 7.9730 % ||T1||/||T2|| : 3.3974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.897452 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.058001 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.077517 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.091765 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.091765 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.066825 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.063890 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.066825 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.063890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056473 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= 0.350792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231040 6.286930 2 0.364066 9.906752 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= 0.364066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230809 6.280619 2 0.363465 9.890391 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= 0.363465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230819 6.280896 2 0.363490 9.891069 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.912323289574942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8546 % Double Excitation Contribution : 4.1454 % ||T1||/||T2|| : 4.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.687810 | | 7 3 | 1 1 | 37 | | -0.687810 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057609 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060999 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057609 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3171 % Double Excitation Contribution : 3.6829 % ||T1||/||T2|| : 5.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.310204 | | 5 1 | 2 2 | 16 | | 0.268597 | | 6 2 | 1 1 | 29 | | 0.619811 | | 7 3 | 1 1 | 37 | | 0.619811 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058705 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038382 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233004 6.340366 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232972 6.339488 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.042841493432690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8540 % Double Excitation Contribution : 4.1460 % ||T1||/||T2|| : 4.8083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.687738 | | 7 3 | 1 1 | 37 | | -0.687738 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.057048 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060669 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.057048 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040724 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.492086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219351102 3.3180231325 2 0.1698919752 4.6229958105 3 0.4855364632 13.2121192480 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.153878294322226 @@ 5 2 -109.105921429360635 @@ 5 3 -108.790276941333005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3519 % Double Excitation Contribution (+/-): 0.1614 % / 0.4866 % ||T1||/||T2|| : 12.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694371 | | 7 3 | 1 1 | 37 | | 0.694371 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004845 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004845 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003933 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006705 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006011 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003377 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003933 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006705 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006011 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003377 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008745 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003381 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004356 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003410 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005090 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003364 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004094 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004357 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004570 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005155 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010947 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004094 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003410 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004357 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004570 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005155 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003781 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003365 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005509 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008745 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009097 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003381 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003290 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009562 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004467 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010947 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005090 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003364 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004356 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003430 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003513 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006966 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004093 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006131 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003391 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006131 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004107 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012154 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003507 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003885 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004086 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012154 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004086 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003687 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005021 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003684 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003936 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003649 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004830 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004472 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006334 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003298 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005081 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003746 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012568 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015224 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004612 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004126 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005187 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003403 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012568 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003298 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003746 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004058 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004530 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003430 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003513 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006966 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012154 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003649 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004830 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006131 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003391 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004107 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004086 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004093 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012154 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003507 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003885 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004086 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005021 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003687 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003936 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006131 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012568 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005081 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004472 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006334 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003298 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003746 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015224 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004126 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005187 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003403 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012568 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003746 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004612 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004058 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004530 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005509 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009097 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003290 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009562 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004467 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003781 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3176 % Double Excitation Contribution (+/-): 0.1059 % / 0.5765 % ||T1||/||T2|| : 12.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.697126 | | 7 3 | 1 1 | 37 | | 0.697126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004468 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004468 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003825 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006619 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005798 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003355 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003825 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006619 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005798 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003355 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010431 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012817 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004352 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003522 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004516 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003397 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012906 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005343 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004883 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004197 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004383 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005263 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010064 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004400 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003397 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004197 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004383 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005263 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004400 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006160 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010431 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004449 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012817 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004352 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012906 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005343 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010064 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004883 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003522 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004516 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003638 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003638 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003503 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003467 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006688 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003991 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005594 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003387 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003709 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012250 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003528 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003875 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004144 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003518 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003893 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004342 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003775 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003766 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003912 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004608 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003570 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005990 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004909 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004014 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003750 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012368 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005495 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003490 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015401 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004571 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004310 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004354 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005386 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.003501 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003488 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004191 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003807 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004476 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003503 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003467 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006688 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003518 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003912 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004608 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005594 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003387 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003709 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012250 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003528 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003875 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004144 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004342 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003775 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003893 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003766 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003488 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004191 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004909 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003570 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005990 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004310 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004014 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003750 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005495 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003490 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015401 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004354 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005386 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003501 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012368 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004571 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003807 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004476 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005564 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006719 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007032 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004860 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005239 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007421 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005564 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006719 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006160 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007032 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004449 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004860 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005239 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9298 % Double Excitation Contribution (+/-): 0.2766 % / 1.7936 % ||T1||/||T2|| : 6.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.891223 | | 5 1 | 2 2 | 16 | | -0.386529 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042772 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042772 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.045088 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.045088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028776 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= 0.485536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121978 3.319180 2 0.169985 4.625514 3 0.485559 13.212726 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.790254635101803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3519 % Double Excitation Contribution (+/-): 0.1614 % / 0.4866 % ||T1||/||T2|| : 12.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694371 | | 7 3 | 1 1 | 37 | | 0.694371 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004845 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004845 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003933 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006705 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006011 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003377 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003933 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006705 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006011 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003377 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008745 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003381 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004356 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003410 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005090 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003364 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004094 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004357 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004570 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005155 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010947 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004094 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003410 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004357 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004570 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005155 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003781 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003365 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005509 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008745 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009097 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003381 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003290 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009562 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004467 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010947 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005090 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003364 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004356 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003430 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003513 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006966 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004093 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006131 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003391 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006131 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004107 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012154 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003507 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003885 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004086 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012154 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004086 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003687 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005021 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003684 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003936 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003649 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004830 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004472 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006334 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003298 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005081 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003746 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012568 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015224 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004612 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004126 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005187 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003403 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012568 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003298 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003746 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004058 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004530 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003430 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003513 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006966 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012154 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003649 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004830 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006131 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003391 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004107 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004086 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004093 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012154 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003507 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003885 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004086 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005021 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003687 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003936 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006131 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003298 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012568 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005081 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004472 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006334 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003298 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003746 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015224 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004126 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005187 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003403 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012568 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003746 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004612 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004058 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004530 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005509 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009097 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003290 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009562 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004467 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003781 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3176 % Double Excitation Contribution (+/-): 0.1059 % / 0.5765 % ||T1||/||T2|| : 12.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.697126 | | 7 3 | 1 1 | 37 | | 0.697126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004468 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004468 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003825 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006619 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005798 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003355 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003825 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006619 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005798 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003355 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010431 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012817 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004352 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003522 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004516 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003397 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012906 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005343 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004883 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004197 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004383 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005263 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010064 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004400 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003397 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004197 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004383 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005263 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004400 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006160 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010431 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004449 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012817 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004352 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012906 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005343 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010064 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004883 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003522 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004516 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003638 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003638 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003503 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003467 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006688 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003991 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005594 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003387 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003709 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012250 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003528 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003875 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004144 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003518 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003893 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004342 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003775 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003766 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003912 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004608 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003570 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005990 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004909 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004014 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003750 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012368 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005495 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003490 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015401 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004571 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004310 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004354 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005386 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.003501 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003488 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004191 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003807 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004476 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003503 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003467 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006688 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003518 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003912 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004608 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005594 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003387 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003709 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012250 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003528 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003875 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004144 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004342 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003775 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003893 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003766 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003488 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004191 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004909 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003570 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005990 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004310 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004014 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003750 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005495 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003490 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015401 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004354 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005386 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003501 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012368 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004571 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003807 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004476 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005564 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006719 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007032 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004860 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005239 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007421 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005564 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006719 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006160 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007032 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004449 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004860 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005239 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9298 % Double Excitation Contribution (+/-): 0.2766 % / 1.7936 % ||T1||/||T2|| : 6.8779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.891223 | | 5 1 | 2 2 | 16 | | -0.386529 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042772 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042772 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.045088 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.045088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028776 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= 0.169985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123925 3.372168 2 0.173877 4.731446 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= 0.173877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123906 3.371667 2 0.173839 4.730394 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.101974603706168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3575 % Double Excitation Contribution (+/-): 0.1608 % / 0.4817 % ||T1||/||T2|| : 12.4356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694188 | | 7 3 | 1 1 | 37 | | 0.694188 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004885 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004885 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003928 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006730 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006027 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003388 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003928 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006730 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006027 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003388 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008591 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003325 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004240 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003398 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005069 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003363 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003966 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004321 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004527 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005111 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010814 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003966 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003398 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004321 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004527 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005111 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003747 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003348 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005634 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008591 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009185 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003325 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003346 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009443 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004427 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010814 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005069 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003363 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004240 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004094 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004094 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003430 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003506 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006956 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004059 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006112 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003397 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006112 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004107 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012107 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003495 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003875 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004080 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012107 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004080 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003675 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004977 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003938 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003630 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004773 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004480 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006337 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005092 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003744 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012526 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015022 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004569 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003969 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005093 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003369 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012526 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003297 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008239 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003744 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004063 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004526 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003430 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003506 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006956 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012107 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003630 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004773 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006112 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003397 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004107 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004080 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004059 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012107 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003495 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003875 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004080 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004977 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003643 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003675 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003938 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006112 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003297 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012526 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005092 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004480 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006337 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003297 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008239 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003744 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015022 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003969 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005093 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003369 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012526 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003744 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004569 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004063 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004526 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005634 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009185 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003346 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009443 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004427 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003747 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3183 % Double Excitation Contribution (+/-): 0.1044 % / 0.5773 % ||T1||/||T2|| : 12.0703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.696947 | | 7 3 | 1 1 | 37 | | 0.696947 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004508 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004508 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003846 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006657 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005833 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003375 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003846 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006657 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005833 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003375 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010955 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013218 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004548 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003347 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004386 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003388 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012839 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005316 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004852 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004163 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004347 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005220 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009924 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004369 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003959 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003388 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004163 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004347 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005220 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004369 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003959 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005935 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010955 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004357 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013218 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004548 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012839 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005316 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009924 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004852 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003347 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004386 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003668 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003668 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003506 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003463 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006684 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003968 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005571 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003399 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003708 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012203 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003521 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003871 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004141 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003520 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003885 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004319 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003734 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003772 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003900 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004571 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003603 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006012 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004939 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004006 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003748 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012317 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005495 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015255 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004541 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004316 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004134 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005302 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.003480 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003494 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004187 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003813 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004471 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003506 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003463 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006684 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003520 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003900 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004571 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005571 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003399 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003708 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003968 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012203 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003521 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003871 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004141 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004319 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003734 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003885 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003772 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003494 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004187 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004939 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003603 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006012 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004316 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004006 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003748 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005495 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015255 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004134 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005302 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003480 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012317 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004541 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003813 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004471 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005548 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006698 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006962 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004853 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005221 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007396 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003556 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005548 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006698 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005935 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006962 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004357 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003556 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004853 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005221 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124172 3.378888 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124171 3.378856 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.151642736433530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3584 % Double Excitation Contribution (+/-): 0.1606 % / 0.4811 % ||T1||/||T2|| : 12.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694171 | | 7 3 | 1 1 | 37 | | 0.694171 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004887 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004887 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.003928 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006727 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006029 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003388 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003928 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006727 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006029 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003388 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008569 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003319 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004230 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003396 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005065 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.003362 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003952 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004316 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004521 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005104 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010794 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003952 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003396 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004316 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004521 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005104 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003739 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003344 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005640 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008569 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009195 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003319 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003352 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009421 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004419 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010794 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005065 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003362 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004230 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004096 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004096 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003429 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003505 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006954 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004055 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006110 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003399 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006110 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004106 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012100 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003494 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003874 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004079 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012100 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004079 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003673 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004971 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003640 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003938 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003626 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004767 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004476 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006338 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005092 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003743 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012520 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015001 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004563 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003955 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005083 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003364 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012520 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003297 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008233 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003743 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004063 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004524 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003429 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003505 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006954 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012100 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003626 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004767 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006110 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003399 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004106 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004079 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004055 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012100 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003494 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003874 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004079 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004971 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003640 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003673 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003938 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006110 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003297 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012520 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005092 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004476 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006338 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003297 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008233 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003743 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015001 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003955 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005083 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.003364 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012520 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003743 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004563 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004063 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004524 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005640 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009195 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003352 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009421 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004419 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003739 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003204 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.702229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294891590 6.2447176776 2 0.5255119965 14.2999088440 3 0.6304005719 17.1540721688 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.046324245528865 @@ 6 2 -108.750301408016412 @@ 6 3 -108.645412832605260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0182 % Double Excitation Contribution : 6.9818 % ||T1||/||T2|| : 3.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.955855 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062796 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054617 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.152306 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.092639 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8926 % Double Excitation Contribution : 7.1074 % ||T1||/||T2|| : 3.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.892671 | | 5 2 | 2 1 | 18 | | -0.300779 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.147170 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.071395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8166 % Double Excitation Contribution : 67.1834 % ||T1||/||T2|| : 0.6989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.180574 | | 6 1 | 1 1 | 1 | | -0.510816 | | 6 1 | 1 2 | 9 | | 0.120346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.596533 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.218632 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.452015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.114572 Printed all double excitations greater than 0.163931 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= 0.630401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230333 6.267679 2 0.526875 14.337001 3 0.633435 17.236644 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= 0.633435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230300 6.266776 2 0.526822 14.335562 3 0.633313 17.233318 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= 0.633313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230301 6.266812 2 0.526824 14.335621 3 0.633318 17.233462 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.642495316220362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0515 % Double Excitation Contribution : 6.9485 % ||T1||/||T2|| : 3.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.956001 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062600 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054306 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.151960 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.092403 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192926 Printed all double excitations greater than 0.052720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0042 % Double Excitation Contribution : 6.9958 % ||T1||/||T2|| : 3.6461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.893098 | | 5 2 | 2 1 | 18 | | -0.301472 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.144580 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.071160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2242 % Double Excitation Contribution : 66.7758 % ||T1||/||T2|| : 0.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.177477 | | 6 1 | 1 1 | 1 | | -0.515499 | | 6 1 | 1 2 | 9 | | 0.121133 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.594273 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.216738 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.451089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.115281 Printed all double excitations greater than 0.163433 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= 0.526824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231440 6.297793 2 0.528642 14.385088 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= 0.528642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231422 6.297319 2 0.528614 14.384318 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.747199410738872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0998 % Double Excitation Contribution : 6.9002 % ||T1||/||T2|| : 3.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.956217 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062326 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053896 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.151434 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.092037 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1511 % Double Excitation Contribution : 6.8489 % ||T1||/||T2|| : 3.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.893646 | | 5 2 | 2 1 | 18 | | -0.302451 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141128 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.070803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193030 Printed all double excitations greater than 0.052341 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234061 6.369118 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234042 6.368597 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.041771772315997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2205 % Double Excitation Contribution : 6.7795 % ||T1||/||T2|| : 3.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.956763 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061679 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052933 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.150083 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091053 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193102 Printed all double excitations greater than 0.052075 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.692323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864500013 5.0735626214 2 0.4832294471 13.1493421465 3 0.5966271654 16.2350510282 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.089363403224439 @@ 6 2 -108.792583957432953 @@ 6 3 -108.679186239114614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.2663 % / 1.2445 % ||T1||/||T2|| : 8.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981799 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026754 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030636 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055451 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026809 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.1566 % / 1.2459 % ||T1||/||T2|| : 8.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.896241 | | 5 2 | 2 1 | 18 | | -0.362875 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.052931 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.039146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3349 % Double Excitation Contribution (+/-): 14.7611 % / 70.9040 % ||T1||/||T2|| : 0.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.127406 | | 6 1 | 1 1 | 1 | | -0.332347 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.536254 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.367984 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.595244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.075723 Printed all double excitations greater than 0.185111 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= 0.596627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187566 5.103933 2 0.484758 13.190943 3 0.601141 16.357872 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= 0.601141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187514 5.102517 2 0.484697 13.189278 3 0.600941 16.352430 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= 0.600941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187516 5.102567 2 0.484700 13.189352 3 0.600949 16.352659 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.674864243084741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.2644 % / 1.2394 % ||T1||/||T2|| : 8.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981776 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026689 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030810 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055298 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026729 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6207 % Double Excitation Contribution (+/-): 0.1559 % / 1.2234 % ||T1||/||T2|| : 8.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.895817 | | 5 2 | 2 1 | 18 | | -0.363809 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.051739 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.038689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1376 % Double Excitation Contribution (+/-): 14.3716 % / 70.4907 % ||T1||/||T2|| : 0.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.128620 | | 6 1 | 1 1 | 1 | | -0.344522 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.531105 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.362943 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.596846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.077814 Printed all double excitations greater than 0.184242 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= 0.484700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188715 5.135206 2 0.486344 13.234094 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= 0.486344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188702 5.134847 2 0.486325 13.233570 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.789488648441122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5050 % Double Excitation Contribution (+/-): 0.2623 % / 1.2327 % ||T1||/||T2|| : 8.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981754 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026614 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030981 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055082 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026640 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6460 % Double Excitation Contribution (+/-): 0.1550 % / 1.1990 % ||T1||/||T2|| : 8.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.895375 | | 5 2 | 2 1 | 18 | | -0.364781 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.050465 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.038053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023272 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191205 5.202955 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191190 5.202558 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.084622909423359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5264 % Double Excitation Contribution (+/-): 0.2573 % / 1.2163 % ||T1||/||T2|| : 8.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981731 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026458 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031240 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.054539 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024279 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.702229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2294891590 6.2447176776 2 0.5255119965 14.2999088440 3 0.6304005719 17.1540721688 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.046324245528865 @@ 7 2 -108.750301408016412 @@ 7 3 -108.645412832605246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0182 % Double Excitation Contribution : 6.9818 % ||T1||/||T2|| : 3.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.955855 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062796 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054617 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.092639 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.152306 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8926 % Double Excitation Contribution : 7.1074 % ||T1||/||T2|| : 3.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.892671 | | 5 3 | 2 1 | 21 | | -0.300779 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.147170 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.071395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.192762 Printed all double excitations greater than 0.053320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8166 % Double Excitation Contribution : 67.1834 % ||T1||/||T2|| : 0.6989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.180574 | | 7 1 | 1 1 | 1 | | -0.510816 | | 7 1 | 1 2 | 9 | | 0.120346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.218632 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.596533 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.452015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.114572 Printed all double excitations greater than 0.163931 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= 0.630401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230333 6.267679 2 0.526875 14.337001 3 0.633435 17.236644 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= 0.633435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230300 6.266776 2 0.526822 14.335562 3 0.633313 17.233318 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= 0.633313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230301 6.266812 2 0.526824 14.335621 3 0.633318 17.233462 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.642495316220362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0515 % Double Excitation Contribution : 6.9485 % ||T1||/||T2|| : 3.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.956001 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062600 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054306 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.092403 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.151960 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192926 Printed all double excitations greater than 0.052720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0042 % Double Excitation Contribution : 6.9958 % ||T1||/||T2|| : 3.6461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.893098 | | 5 3 | 2 1 | 21 | | -0.301472 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.144580 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.071160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2242 % Double Excitation Contribution : 66.7758 % ||T1||/||T2|| : 0.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.177477 | | 7 1 | 1 1 | 1 | | -0.515499 | | 7 1 | 1 2 | 9 | | 0.121133 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.216738 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.594273 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.451089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.115281 Printed all double excitations greater than 0.163433 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= 0.526824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231440 6.297793 2 0.528642 14.385088 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= 0.528642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231422 6.297319 2 0.528614 14.384318 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.747199410738872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0998 % Double Excitation Contribution : 6.9002 % ||T1||/||T2|| : 3.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.956217 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.062326 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.053896 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.092037 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.151434 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192977 Printed all double excitations greater than 0.052536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1511 % Double Excitation Contribution : 6.8489 % ||T1||/||T2|| : 3.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.893646 | | 5 3 | 2 1 | 21 | | -0.302451 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141128 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.070803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.193030 Printed all double excitations greater than 0.052341 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234061 6.369118 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234042 6.368597 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.041771772315997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2205 % Double Excitation Contribution : 6.7795 % ||T1||/||T2|| : 3.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.956763 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.061679 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052933 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091053 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.150083 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193102 Printed all double excitations greater than 0.052075 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.692323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864500013 5.0735626214 2 0.4832294471 13.1493421465 3 0.5966271654 16.2350510282 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.089363403224439 @@ 7 2 -108.792583957432967 @@ 7 3 -108.679186239114614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.2663 % / 1.2445 % ||T1||/||T2|| : 8.0741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981799 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026754 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026809 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055451 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030636 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.1566 % / 1.2459 % ||T1||/||T2|| : 8.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.896241 | | 5 3 | 2 1 | 21 | | -0.362875 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.052931 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.039146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3349 % Double Excitation Contribution (+/-): 14.7611 % / 70.9040 % ||T1||/||T2|| : 0.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.127406 | | 7 1 | 1 1 | 1 | | -0.332347 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.367984 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.536254 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.595244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.075723 Printed all double excitations greater than 0.185111 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= 0.596627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187566 5.103933 2 0.484758 13.190943 3 0.601141 16.357872 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= 0.601141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187514 5.102517 2 0.484697 13.189278 3 0.600941 16.352430 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= 0.600941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187516 5.102567 2 0.484700 13.189352 3 0.600949 16.352659 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.674864243084741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.2644 % / 1.2394 % ||T1||/||T2|| : 8.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981776 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026689 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026729 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055298 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030810 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6207 % Double Excitation Contribution (+/-): 0.1559 % / 1.2234 % ||T1||/||T2|| : 8.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.895817 | | 5 3 | 2 1 | 21 | | -0.363809 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.051739 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.038689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1376 % Double Excitation Contribution (+/-): 14.3716 % / 70.4907 % ||T1||/||T2|| : 0.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.128620 | | 7 1 | 1 1 | 1 | | -0.344522 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.362943 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.531105 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.596846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.077814 Printed all double excitations greater than 0.184242 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= 0.484700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188715 5.135206 2 0.486344 13.234094 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= 0.486344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188702 5.134847 2 0.486325 13.233570 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.789488648441122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5050 % Double Excitation Contribution (+/-): 0.2623 % / 1.2327 % ||T1||/||T2|| : 8.1172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981754 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026614 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026640 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055082 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030981 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6460 % Double Excitation Contribution (+/-): 0.1550 % / 1.1990 % ||T1||/||T2|| : 8.5355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.895375 | | 5 3 | 2 1 | 21 | | -0.364781 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.050465 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.038053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023272 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191205 5.202955 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191190 5.202558 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.084622909423359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5264 % Double Excitation Contribution (+/-): 0.2573 % / 1.2163 % ||T1||/||T2|| : 8.1768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981731 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026458 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026371 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.054539 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024279 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.859115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1996538792 5.4328584171 2 0.2186644821 5.9501632344 3 0.8225133770 22.3817275192 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.076159525284467 @@ 8 2 -109.057148922469239 @@ 8 3 -108.453300027533203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4379 % Double Excitation Contribution : 2.5621 % ||T1||/||T2|| : 6.1669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.692878 | | 7 2 | 1 1 | 7 | | 0.692878 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007903 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007903 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006856 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006856 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011554 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010534 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011554 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010534 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013106 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023501 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013715 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009395 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019578 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020486 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007500 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009395 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014714 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014498 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013038 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013038 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014498 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013106 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019578 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020486 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007500 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009395 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023501 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013715 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009395 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014714 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006493 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006493 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006683 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007132 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013151 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023794 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011468 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007588 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008043 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023794 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008043 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008173 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007811 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007736 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011468 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010880 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010880 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008557 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008557 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006753 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024916 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007482 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006753 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024916 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007482 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007458 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009352 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006683 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007132 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013151 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011468 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011468 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007588 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023794 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008043 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023794 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008043 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008173 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007811 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007736 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006753 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006753 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010880 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008557 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010880 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008557 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024916 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024916 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007482 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007482 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007458 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009352 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013106 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016345 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009395 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006672 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017516 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006428 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009574 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009395 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006506 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018976 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009816 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009654 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014714 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008328 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010478 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009698 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013106 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006428 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009574 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009395 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006672 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016345 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009395 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009816 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009654 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014714 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008328 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010478 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009698 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018976 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017516 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.006403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8772 % Double Excitation Contribution : 4.1228 % ||T1||/||T2|| : 4.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.688290 | | 7 2 | 1 1 | 7 | | 0.688289 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060677 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.062550 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060677 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.062550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9981 % Double Excitation Contribution : 90.0019 % ||T1||/||T2|| : 0.3333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | -0.216054 | | 7 2 | 2 1 | 8 | | -0.216055 | | 8 1 | 1 2 | 4 | | 0.065049 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.617846 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.617867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.063240 Printed all double excitations greater than 0.189739 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= 0.822513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200900 5.466759 2 0.219888 5.983450 3 0.825725 22.469116 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= 0.825725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200795 5.463909 2 0.219785 5.980649 3 0.825463 22.461989 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= 0.825463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200803 5.464134 2 0.219793 5.980871 3 0.825484 22.462557 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.450329615114867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4283 % Double Excitation Contribution : 2.5717 % ||T1||/||T2|| : 6.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.692806 | | 7 2 | 1 1 | 7 | | 0.692807 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007917 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007917 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006873 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006873 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011575 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010553 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011575 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010553 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013105 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023742 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013901 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009385 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019768 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020647 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007568 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009385 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014711 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014523 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013051 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013051 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014523 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013105 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019769 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020647 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007568 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009385 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023742 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013901 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009385 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014711 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006506 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006506 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006683 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007134 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013153 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023791 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011470 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007591 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008043 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023791 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008043 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008169 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007795 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007741 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011470 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010892 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010892 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008571 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008571 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006754 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024914 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007483 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006754 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024914 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007483 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007463 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009352 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006683 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007134 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013153 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011470 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011470 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007591 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023791 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008043 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023791 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008043 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008169 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007795 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007741 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006754 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006754 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010892 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008571 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010892 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008571 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024914 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024914 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007483 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007483 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007463 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009352 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013105 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016514 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009385 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006670 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017508 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.006704 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009768 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009385 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006500 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018979 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.009706 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009582 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014711 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008316 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010464 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009694 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013105 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.006704 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009768 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009385 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006670 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016514 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009385 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.009706 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009582 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014711 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008316 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010464 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009694 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018979 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017508 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.006415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8743 % Double Excitation Contribution : 4.1257 % ||T1||/||T2|| : 4.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.688243 | | 7 2 | 1 1 | 7 | | 0.688243 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060398 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.062420 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060399 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.062420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3665 % Double Excitation Contribution : 82.6335 % ||T1||/||T2|| : 0.4584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | -0.290244 | | 7 2 | 2 1 | 8 | | -0.290108 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.575493 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.576675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9122 Printed all single excitations greater than 0.083346 Printed all double excitations greater than 0.181806 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= 0.219793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214180 5.828124 2 0.233174 6.344996 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= 0.233174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213979 5.822656 2 0.232969 6.339415 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= 0.232969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213982 5.822737 2 0.232972 6.339497 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.042841168206621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3263 % Double Excitation Contribution : 2.6737 % ||T1||/||T2|| : 6.0334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.691999 | | 7 2 | 1 1 | 7 | | 0.691999 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008107 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008107 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007070 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007070 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011840 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010794 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011840 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010794 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013065 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026209 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015815 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006676 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009296 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021687 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022284 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008296 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009296 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014654 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014744 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013142 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013142 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014744 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013065 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021687 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022284 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008296 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009296 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026209 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015815 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006676 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009296 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014654 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006680 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006680 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006680 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007149 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013160 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023724 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011454 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007617 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008042 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023724 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008042 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008087 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007586 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007768 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011454 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010988 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010988 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008700 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008700 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006769 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024846 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007492 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006769 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024846 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007492 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007509 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009360 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006680 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007149 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013160 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011454 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011454 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007617 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023724 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008042 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023724 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008042 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008087 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007586 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007768 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006769 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006769 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010988 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008700 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010988 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008700 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024846 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024846 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007492 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007492 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007509 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009360 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013065 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018277 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009296 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006641 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017318 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009667 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011808 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009296 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018920 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008419 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008720 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014654 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008171 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010282 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009623 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013065 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009667 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011808 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009296 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006641 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018277 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009296 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008419 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008720 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014654 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008171 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010282 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009623 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018920 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.006541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8538 % Double Excitation Contribution : 4.1462 % ||T1||/||T2|| : 4.8082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.687736 | | 7 2 | 1 1 | 7 | | 0.687736 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057049 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.060677 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057049 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.060677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040724 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214263 5.830406 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214259 5.830297 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.061553930855652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3245 % Double Excitation Contribution : 2.6755 % ||T1||/||T2|| : 6.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.691988 | | 7 2 | 1 1 | 7 | | 0.691988 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008112 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008112 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007078 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007078 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011847 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010806 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011847 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010806 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013065 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026242 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015855 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006692 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009295 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021714 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022320 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008311 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009295 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014653 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014744 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013141 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013141 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014744 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013065 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021714 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022320 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008311 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009295 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026242 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015855 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006692 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009295 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014653 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006686 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006686 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006680 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007149 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.013159 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023723 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011455 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007619 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008042 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023723 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008042 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008085 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007585 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007769 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011455 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010986 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010986 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008700 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008700 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006769 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024846 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.007492 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006769 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024846 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.007492 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007512 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009360 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006680 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007149 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.013159 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011455 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011455 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007619 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023723 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008042 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023723 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008042 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008085 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007585 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007769 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006769 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006769 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010986 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008700 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010986 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008700 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024846 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024846 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.007492 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.007492 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007512 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009360 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013065 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018309 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009295 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.006642 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017309 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009709 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011844 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009295 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018911 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008403 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008709 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014653 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008169 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010278 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009622 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013065 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009709 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011844 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009295 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.006642 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018309 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009295 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008403 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008709 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014653 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008169 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010278 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009622 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018911 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.006543 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.762262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1650741153 4.4918951734 2 0.1943565893 5.2887118252 3 0.6510904375 17.7170720497 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.110739289269532 @@ 8 2 -109.081456815226545 @@ 8 3 -108.624722967046708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3184 % Double Excitation Contribution (+/-): 0.1077 % / 0.5738 % ||T1||/||T2|| : 12.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697342 | | 7 2 | 1 1 | 7 | | 0.697342 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004421 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004421 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003796 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003796 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006571 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005753 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003329 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006571 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005753 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003329 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006633 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006127 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013300 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008567 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003521 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003886 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007296 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007296 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003886 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006423 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013300 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004555 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008567 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003521 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006633 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006127 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003602 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003602 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003498 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003469 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006688 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012291 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003921 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004641 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003370 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003708 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004147 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004012 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003511 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003533 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003875 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003898 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004359 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003817 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003759 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005613 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003531 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005959 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004864 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005485 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004295 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003796 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015537 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004596 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004612 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005469 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003480 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012412 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004193 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005254 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003519 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004020 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003751 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003799 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004477 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003498 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003469 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006688 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004012 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003370 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005613 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003708 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003511 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003533 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003875 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012291 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004147 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004359 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003817 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003898 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003759 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003921 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004641 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004864 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003531 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005959 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003480 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005485 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004295 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004020 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003796 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015537 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004612 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005469 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003519 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004193 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005254 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012412 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003751 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004596 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003799 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004477 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005576 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006736 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004007 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005242 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003406 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005447 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003527 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004592 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004869 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009291 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003744 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004670 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007443 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004234 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004423 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005306 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004910 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005576 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006736 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006423 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003527 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004555 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004592 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004869 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003406 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004007 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005242 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003744 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004670 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007443 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004234 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004423 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005306 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004910 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009291 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8050 % Double Excitation Contribution (+/-): 0.1296 % / 1.0654 % ||T1||/||T2|| : 9.0930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697291 | | 7 2 | 1 1 | 7 | | -0.697291 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031099 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031695 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031099 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8823 % Double Excitation Contribution (+/-): 0.6432 % / 97.4745 % ||T1||/||T2|| : 0.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.054691 | | 8 1 | 1 2 | 4 | | -0.119390 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682500 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.027439 Printed all double excitations greater than 0.198109 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= 0.651090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167282 4.551988 2 0.196892 5.357691 3 0.655693 17.842326 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= 0.655693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167201 4.549782 2 0.196802 5.355247 3 0.655510 17.837347 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= 0.655510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167205 4.549870 2 0.196805 5.355344 3 0.655518 17.837540 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.620295868575823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3180 % Double Excitation Contribution (+/-): 0.1070 % / 0.5751 % ||T1||/||T2|| : 12.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697245 | | 7 2 | 1 1 | 7 | | 0.697245 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004439 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004439 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003812 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003812 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006593 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005773 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003341 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006593 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005773 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003341 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006787 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006268 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013401 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008679 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003567 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003896 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007286 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007286 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003896 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006312 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013401 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004504 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008679 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003567 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006787 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006268 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003619 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003619 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003501 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003468 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006689 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012271 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003915 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004626 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003377 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003708 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004146 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004003 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003515 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003531 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003875 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003895 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004353 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003800 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003762 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005605 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003551 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.005971 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004885 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005489 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004301 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003659 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015473 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004583 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004500 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005431 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003484 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012392 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004192 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005247 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003512 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004017 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003751 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003807 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004476 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003501 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003468 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006689 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004003 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003377 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005605 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003708 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003515 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003531 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003875 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012271 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004146 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004353 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003800 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003895 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003762 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003915 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004626 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004885 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003551 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.005971 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003484 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005489 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004301 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004017 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003659 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015473 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004500 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005431 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003512 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004192 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005247 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012392 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003751 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004583 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003807 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004476 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005571 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006728 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003802 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005383 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003402 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005428 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003715 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004731 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004864 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009259 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003654 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004605 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007434 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004221 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004408 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005288 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004895 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005571 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006728 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006312 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003715 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004504 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004731 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004864 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003402 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003802 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005383 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003654 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004605 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007434 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004221 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004408 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005288 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004895 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009259 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8121 % Double Excitation Contribution (+/-): 0.1288 % / 1.0591 % ||T1||/||T2|| : 9.1203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697225 | | 7 2 | 1 1 | 7 | | -0.697225 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030613 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031469 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030613 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9187 % Double Excitation Contribution (+/-): 0.6383 % / 97.4430 % ||T1||/||T2|| : 0.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.055581 | | 8 1 | 1 2 | 4 | | -0.120416 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682279 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.027704 Printed all double excitations greater than 0.198072 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= 0.196805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173595 4.723754 2 0.204281 5.558765 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= 0.204281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173518 4.721676 2 0.204182 5.556065 Converged root to diff. 0.000099 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.071631778505889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3182 % Double Excitation Contribution (+/-): 0.1045 % / 0.5773 % ||T1||/||T2|| : 12.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696959 | | 7 2 | 1 1 | 7 | | 0.696959 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004504 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004504 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003845 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003845 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006654 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005831 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003373 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006654 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005831 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003373 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007196 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006617 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013656 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008949 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003681 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003925 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007253 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007253 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003925 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005953 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013656 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004364 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008949 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003681 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007196 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006617 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003666 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003666 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003506 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003463 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006685 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012206 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003901 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004574 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003397 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003708 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004141 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003970 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003520 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003522 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003871 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003886 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004321 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003738 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003772 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005573 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003601 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006011 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004938 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005495 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004315 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015265 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004543 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004150 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005308 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003494 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012321 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005222 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003481 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004007 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003748 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003813 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004471 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003506 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003463 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006685 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003970 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003397 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005573 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003708 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003520 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003522 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003871 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012206 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004141 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004321 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003738 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003886 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003772 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003901 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004574 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004938 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003601 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006011 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003494 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005495 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004315 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004007 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015265 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004150 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005308 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003481 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005222 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012321 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003748 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004543 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003813 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004471 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005550 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006699 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005735 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003389 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005361 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004229 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005084 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004854 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009149 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003362 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004396 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007398 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004166 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004350 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005223 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004853 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005550 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006699 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005953 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004229 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004364 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005084 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004854 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003389 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005735 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003362 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004396 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007398 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004166 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004350 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005223 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004853 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009149 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8359 % Double Excitation Contribution (+/-): 0.1262 % / 1.0379 % ||T1||/||T2|| : 9.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697048 | | 7 2 | 1 1 | 7 | | -0.697048 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029175 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030750 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029175 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021579 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173841 4.730458 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173838 4.730370 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.101975483299029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3183 % Double Excitation Contribution (+/-): 0.1044 % / 0.5773 % ||T1||/||T2|| : 12.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.696950 | | 7 2 | 1 1 | 7 | | 0.696950 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004507 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004507 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003846 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003846 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006656 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005834 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003375 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006656 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005834 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003375 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007209 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006629 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013664 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008958 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003686 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003925 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007251 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007251 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003925 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005937 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013664 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004360 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008958 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003686 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007209 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006629 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003668 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003668 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003506 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003463 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006684 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012204 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003900 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004572 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003399 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003709 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004141 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003968 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003519 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.003522 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003872 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003885 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004319 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003736 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003772 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005572 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003602 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006014 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004939 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005494 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004316 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015258 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004542 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004138 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005304 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003494 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012319 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005222 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.003480 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004006 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003747 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003813 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004471 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003506 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003463 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006684 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003968 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003399 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005572 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003709 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003519 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.003522 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003872 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012204 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004141 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004319 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003736 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003885 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003772 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003900 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004572 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004939 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003602 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006014 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003494 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005494 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004316 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004006 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015258 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004138 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005304 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.003480 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005222 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012319 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003747 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004542 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003813 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004471 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005548 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006698 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005747 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003389 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005356 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004247 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005095 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004853 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009142 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003349 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004389 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007396 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004163 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004346 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005220 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004852 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005548 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006698 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005937 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004247 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004360 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005095 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004853 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003389 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005747 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003349 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004389 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007396 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004163 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004346 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005220 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004852 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009142 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8071491021 Total MP2 energy: -109.2826278258 Total CC2 energy: -109.3039264806 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6375459 | 17.34851 | 139925.156 | 93.23 | | ^1Ag | 2 | 0.7348278 | 19.99568 | 161276.063 | 89.20 | | ^1Ag | 3 | 0.7708525 | 20.97596 | 169182.566 | 92.74 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6059256 | 16.48807 | 132985.301 | 97.70 | | ^3Ag | 2 | 0.6923698 | 18.84034 | 151957.600 | 97.21 | | ^3Ag | 3 | 0.7539533 | 20.51611 | 165473.615 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4721454 | 12.84773 | 103623.941 | 86.43 | | ^1B3u | 2 | 0.6659919 | 18.12256 | 146168.330 | 96.27 | | ^1B3u | 3 | 0.7511029 | 20.43855 | 164848.029 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3910288 | 10.64044 | 85820.904 | 97.18 | | ^3B3u | 2 | 0.6410913 | 17.44498 | 140703.271 | 98.90 | | ^3B3u | 3 | 0.7415890 | 20.17966 | 162759.964 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4721454 | 12.84773 | 103623.941 | 86.43 | | ^1B2u | 2 | 0.6659919 | 18.12256 | 146168.330 | 96.27 | | ^1B2u | 3 | 0.7511029 | 20.43855 | 164848.029 | 92.57 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3910288 | 10.64044 | 85820.904 | 97.18 | | ^3B2u | 2 | 0.6410913 | 17.44498 | 140703.271 | 98.90 | | ^3B2u | 3 | 0.7415890 | 20.17966 | 162759.964 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7708529 | 20.97597 | 169182.649 | 90.10 | | ^1B1g | 2 | 0.7771887 | 21.14838 | 170573.206 | 91.11 | | ^1B1g | 3 | 1.0976062 | 29.86738 | 240896.707 | 15.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7638605 | 20.78570 | 167648.005 | 97.73 | | ^3B1g | 2 | 0.7769825 | 21.14277 | 170527.940 | 97.25 | | ^3B1g | 3 | 1.0989884 | 29.90499 | 241200.065 | 41.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2849069 | 7.75271 | 62529.842 | 97.37 | | ^1B1u | 2 | 0.4275231 | 11.63350 | 93830.476 | 96.80 | | ^1B1u | 3 | 0.6044717 | 16.44851 | 132666.197 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1750630 | 4.76371 | 38421.888 | 99.42 | | ^3B1u | 2 | 0.2189067 | 5.95675 | 48044.458 | 99.38 | | ^3B1u | 3 | 0.5063716 | 13.77907 | 111135.723 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2516342 | 6.84731 | 55227.312 | 94.36 | | ^1B2g | 2 | 0.5847065 | 15.91067 | 128328.249 | 97.28 | | ^1B2g | 3 | 0.7844526 | 21.34604 | 172167.444 | 94.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2133880 | 5.80658 | 46833.254 | 98.49 | | ^3B2g | 2 | 0.5376115 | 14.62915 | 117992.086 | 99.30 | | ^3B2g | 3 | 0.7685963 | 20.91457 | 168687.384 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2516342 | 6.84731 | 55227.312 | 94.36 | | ^1B3g | 2 | 0.5847065 | 15.91067 | 128328.249 | 97.28 | | ^1B3g | 3 | 0.7844526 | 21.34604 | 172167.444 | 94.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2133880 | 5.80658 | 46833.254 | 98.49 | | ^3B3g | 2 | 0.5376115 | 14.62915 | 117992.086 | 99.30 | | ^3B3g | 3 | 0.7685963 | 20.91457 | 168687.384 | 98.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2589515 | 7.04643 | 56833.294 | 97.82 | | ^1Au | 2 | 0.2849070 | 7.75271 | 62529.866 | 97.37 | | ^1Au | 3 | 0.9004769 | 24.50322 | 197631.845 | 93.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2189063 | 5.95674 | 48044.385 | 99.38 | | ^3Au | 2 | 0.2564191 | 6.97752 | 56277.491 | 99.19 | | ^3Au | 3 | 0.8937777 | 24.32093 | 196161.524 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6663805524 2 ^1Ag -108.5690986610 3 ^1Ag -108.5330739834 1 ^3Ag -108.6980008590 2 ^3Ag -108.6115567021 3 ^3Ag -108.5499732082 1 ^1B3u -108.8317810597 2 ^1B3u -108.6379345587 3 ^1B3u -108.5528235868 1 ^3B3u -108.9128976683 2 ^3B3u -108.6628352029 3 ^3B3u -108.5623375141 1 ^1B2u -108.8317810597 2 ^1B2u -108.6379345587 3 ^1B2u -108.5528235868 1 ^3B2u -108.9128976683 2 ^3B2u -108.6628352029 3 ^3B2u -108.5623375141 1 ^1B1g -108.5330736056 2 ^1B1g -108.5267377634 3 ^1B1g -108.2063203106 1 ^3B1g -108.5400659602 2 ^3B1g -108.5269440066 3 ^3B1g -108.2049381104 1 ^1B1u -109.0190195530 2 ^1B1u -108.8764033716 3 ^1B1u -108.6994548028 1 ^3B1u -109.1288634784 2 ^3B1u -109.0850198221 3 ^3B1u -108.7975548619 1 ^1B2g -109.0522923277 2 ^1B2g -108.7192199507 3 ^1B2g -108.5194738802 1 ^3B2g -109.0905384742 2 ^3B2g -108.7663149765 3 ^3B2g -108.5353301982 1 ^1B3g -109.0522923277 2 ^1B3g -108.7192199507 3 ^1B3g -108.5194738802 1 ^3B3g -109.0905384742 2 ^3B3g -108.7663149765 3 ^3B3g -108.5353301982 1 ^1Au -109.0449749362 2 ^1Au -109.0190194443 3 ^1Au -108.4034495312 1 ^3Au -109.0850201527 2 ^3Au -109.0475073617 3 ^3Au -108.4101488037 Total SCF energy: -108.8071491021 Total RSTAR energy: -109.3039264806 Total CCSD energy: -109.2406427453 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4299244 | 11.69884 | 94357.487 | 1.20 | | ^1Ag | 2 | 0.5709506 | 15.53636 | 125309.178 | 5.01 | | ^1Ag | 3 | 0.5752530 | 15.65343 | 126253.432 | 11.54 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6148700 | 16.73146 | 134948.359 | 98.31 | | ^3Ag | 2 | 0.6215196 | 16.91241 | 136407.785 | 31.14 | | ^3Ag | 3 | 0.6886365 | 18.73875 | 151138.232 | 93.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4365200 | 11.87831 | 95805.062 | 61.74 | | ^1B3u | 2 | 0.5781870 | 15.73327 | 126897.387 | 30.66 | | ^1B3u | 3 | 0.6170619 | 16.79111 | 135429.428 | 17.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3804062 | 10.35138 | 83489.501 | 96.30 | | ^3B3u | 2 | 0.4834779 | 13.15610 | 106111.131 | 3.68 | | ^3B3u | 3 | 0.5449497 | 14.82884 | 119602.632 | 11.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4365200 | 11.87831 | 95805.062 | 61.74 | | ^1B2u | 2 | 0.5781870 | 15.73327 | 126897.387 | 30.66 | | ^1B2u | 3 | 0.6170619 | 16.79111 | 135429.428 | 17.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3804062 | 10.35138 | 83489.501 | 96.30 | | ^3B2u | 2 | 0.4834779 | 13.15610 | 106111.131 | 3.68 | | ^3B2u | 3 | 0.5449497 | 14.82884 | 119602.632 | 11.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4916401 | 13.37821 | 107902.521 | 0.02 | | ^1B1g | 2 | 0.5709503 | 15.53635 | 125309.107 | 2.67 | | ^1B1g | 3 | 0.5752531 | 15.65343 | 126253.460 | 6.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4283389 | 11.65569 | 94009.519 | 0.36 | | ^3B1g | 2 | 0.4872938 | 13.25994 | 106948.633 | 1.48 | | ^3B1g | 3 | 0.5894121 | 16.03872 | 129360.998 | 15.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2441233 | 6.64293 | 53578.870 | 95.82 | | ^1B1u | 2 | 0.4163795 | 11.33026 | 91384.743 | 96.13 | | ^1B1u | 3 | 0.6214258 | 16.90986 | 136387.193 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1207544 | 3.28590 | 26502.537 | 99.41 | | ^3B1u | 2 | 0.1765217 | 4.80340 | 38742.029 | 99.34 | | ^3B1u | 3 | 0.4920856 | 13.39033 | 108000.303 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2389246 | 6.50147 | 52437.885 | 94.30 | | ^1B2g | 2 | 0.5455088 | 14.84405 | 119725.352 | 95.23 | | ^1B2g | 3 | 0.7022287 | 19.10861 | 154121.375 | 49.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1945297 | 5.29342 | 42694.341 | 98.72 | | ^3B2g | 2 | 0.4979172 | 13.54902 | 109280.194 | 98.98 | | ^3B2g | 3 | 0.6923234 | 18.83908 | 151947.413 | 56.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2389246 | 6.50147 | 52437.885 | 94.30 | | ^1B3g | 2 | 0.5455088 | 14.84405 | 119725.352 | 95.23 | | ^1B3g | 3 | 0.7022287 | 19.10861 | 154121.375 | 49.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1945297 | 5.29342 | 42694.341 | 98.72 | | ^3B3g | 2 | 0.4979172 | 13.54902 | 109280.194 | 98.98 | | ^3B3g | 3 | 0.6923234 | 18.83908 | 151947.413 | 56.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2233031 | 6.07639 | 49009.369 | 97.13 | | ^1Au | 2 | 0.2441233 | 6.64293 | 53578.879 | 95.82 | | ^1Au | 3 | 0.8591147 | 23.37770 | 188553.890 | 83.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1765214 | 4.80339 | 38741.978 | 99.34 | | ^3Au | 2 | 0.2129192 | 5.79383 | 46730.364 | 98.93 | | ^3Au | 3 | 0.7622624 | 20.74221 | 167297.248 | 3.24 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8107183951 2 ^1Ag -108.6696921140 3 ^1Ag -108.6653897772 1 ^3Ag -108.6257727720 2 ^3Ag -108.6191231391 3 ^3Ag -108.5520062865 1 ^1B3u -108.8041227585 2 ^1B3u -108.6624557023 3 ^1B3u -108.6235808643 1 ^3B3u -108.8602365849 2 ^3B3u -108.7571648561 3 ^3B3u -108.6956930515 1 ^1B2u -108.8041227585 2 ^1B2u -108.6624557023 3 ^1B2u -108.6235808643 1 ^3B2u -108.8602365849 2 ^3B2u -108.7571648561 3 ^3B2u -108.6956930515 1 ^1B1g -108.7490026819 2 ^1B1g -108.6696924363 3 ^1B1g -108.6653896493 1 ^3B1g -108.8123038552 2 ^3B1g -108.7533489125 3 ^3B1g -108.6512306630 1 ^1B1u -108.9965194506 2 ^1B1u -108.8242632131 3 ^1B1u -108.6192169636 1 ^3B1u -109.1198882987 2 ^3B1u -109.0641210727 3 ^3B1u -108.7485571537 1 ^1B2g -109.0017181590 2 ^1B2g -108.6951338998 3 ^1B2g -108.5384140854 1 ^3B2g -109.0461130131 2 ^3B2g -108.7427255384 3 ^3B2g -108.5483193852 1 ^1B3g -109.0017181590 2 ^1B3g -108.6951338998 3 ^1B3g -108.5384140854 1 ^3B3g -109.0461130131 2 ^3B3g -108.7427255384 3 ^3B3g -108.5483193852 1 ^1Au -109.0173396259 2 ^1Au -108.9965194088 3 ^1Au -108.3815280008 1 ^3Au -109.0641213019 2 ^3Au -109.0277235370 3 ^3Au -108.4783803876 Total SCF energy: -108.8071491021 Total RSTAR energy: -109.2406427453 Total CC3 energy: -109.2758134045 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3547883 | 9.65428 | 77867.034 | 0.81 | | ^1Ag | 2 | 0.4831884 | 13.14822 | 106047.585 | 0.18 | | ^1Ag | 3 | 0.4996990 | 13.59750 | 109671.259 | 4.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5269413 | 14.33880 | 115650.245 | 5.21 | | ^3Ag | 2 | 0.6037435 | 16.42870 | 132506.381 | 97.74 | | ^3Ag | 3 | 0.6546879 | 17.81496 | 143687.389 | 69.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3871471 | 10.53481 | 84968.964 | 30.90 | | ^1B3u | 2 | 0.5022113 | 13.66587 | 110222.647 | 28.30 | | ^1B3u | 3 | 0.5293305 | 14.40382 | 116174.619 | 36.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3670403 | 9.98768 | 80556.037 | 86.28 | | ^3B3u | 2 | 0.3899572 | 10.61128 | 85585.719 | 10.67 | | ^3B3u | 3 | 0.4444950 | 12.09532 | 97555.368 | 46.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3871471 | 10.53481 | 84968.964 | 30.90 | | ^1B2u | 2 | 0.5022113 | 13.66587 | 110222.647 | 28.30 | | ^1B2u | 3 | 0.5293305 | 14.40382 | 116174.619 | 36.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3670403 | 9.98768 | 80556.037 | 86.28 | | ^3B2u | 2 | 0.3899572 | 10.61128 | 85585.719 | 10.67 | | ^3B2u | 3 | 0.4444950 | 12.09532 | 97555.368 | 46.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4227506 | 11.50363 | 92783.035 | 0.02 | | ^1B1g | 2 | 0.4831870 | 13.14819 | 106047.296 | 0.09 | | ^1B1g | 3 | 0.4996951 | 13.59740 | 109670.400 | 2.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3568895 | 9.71146 | 78328.194 | 0.28 | | ^3B1g | 2 | 0.4085699 | 11.11775 | 89670.731 | 0.86 | | ^3B1g | 3 | 0.4879930 | 13.27896 | 107102.078 | 1.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2329719 | 6.33949 | 51131.424 | 95.85 | | ^1B1u | 2 | 0.3634901 | 9.89107 | 79776.858 | 96.32 | | ^1B1u | 3 | 0.5928880 | 16.13330 | 130123.872 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1241707 | 3.37886 | 27252.311 | 99.36 | | ^3B1u | 2 | 0.1738388 | 4.73039 | 38153.206 | 99.32 | | ^3B1u | 3 | 0.4855588 | 13.21273 | 106567.831 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2340416 | 6.36860 | 51366.200 | 93.22 | | ^1B2g | 2 | 0.5286140 | 14.38432 | 116017.360 | 93.15 | | ^1B2g | 3 | 0.6333181 | 17.23346 | 138997.253 | 33.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1911905 | 5.20256 | 41961.463 | 98.53 | | ^3B2g | 2 | 0.4863248 | 13.23357 | 106735.946 | 98.65 | | ^3B2g | 3 | 0.6009492 | 16.35266 | 131893.094 | 15.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2340416 | 6.36860 | 51366.200 | 93.22 | | ^1B3g | 2 | 0.5286140 | 14.38432 | 116017.360 | 93.15 | | ^1B3g | 3 | 0.6333181 | 17.23346 | 138997.253 | 33.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1911905 | 5.20256 | 41961.463 | 98.53 | | ^3B3g | 2 | 0.4863248 | 13.23357 | 106735.946 | 98.65 | | ^3B3g | 3 | 0.6009492 | 16.35266 | 131893.094 | 15.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2142595 | 5.83030 | 47024.519 | 97.32 | | ^1Au | 2 | 0.2329722 | 6.33950 | 51131.495 | 95.85 | | ^1Au | 3 | 0.8254838 | 22.46256 | 181172.749 | 17.37 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1738379 | 4.73037 | 38153.013 | 99.32 | | ^3Au | 2 | 0.2041816 | 5.55606 | 44812.687 | 98.84 | | ^3Au | 3 | 0.6555175 | 17.83754 | 143869.468 | 1.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9210250875 2 ^1Ag -108.7926250502 3 ^1Ag -108.7761143781 1 ^3Ag -108.7488721096 2 ^3Ag -108.6720699024 3 ^3Ag -108.6211254804 1 ^1B3u -108.8886663169 2 ^1B3u -108.7736020696 3 ^1B3u -108.7464828857 1 ^3B3u -108.9087730895 2 ^3B3u -108.8858561745 3 ^3B3u -108.8313184389 1 ^1B2u -108.8886663169 2 ^1B2u -108.7736020696 3 ^1B2u -108.7464828857 1 ^3B2u -108.9087730895 2 ^3B2u -108.8858561745 3 ^3B2u -108.8313184389 1 ^1B1g -108.8530627875 2 ^1B1g -108.7926263687 3 ^1B1g -108.7761182882 1 ^3B1g -108.9189238899 2 ^3B1g -108.8672434857 3 ^3B1g -108.7878204285 1 ^1B1u -109.0428414934 2 ^1B1u -108.9123232896 3 ^1B1u -108.6829254127 1 ^3B1u -109.1516427364 2 ^3B1u -109.1019746037 3 ^3B1u -108.7902546351 1 ^1B2g -109.0417717723 2 ^1B2g -108.7471994107 3 ^1B2g -108.6424953162 1 ^3B2g -109.0846229094 2 ^3B2g -108.7894886484 3 ^3B2g -108.6748642431 1 ^1B3g -109.0417717723 2 ^1B3g -108.7471994107 3 ^1B3g -108.6424953162 1 ^3B3g -109.0846229094 2 ^3B3g -108.7894886484 3 ^3B3g -108.6748642431 1 ^1Au -109.0615539309 2 ^1Au -109.0428411682 3 ^1Au -108.4503296151 1 ^3Au -109.1019754833 2 ^3Au -109.0716317785 3 ^3Au -108.6202958686 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8575.759 1848.438 Date and time (Linux) : Wed Oct 9 10:01:41 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 22 minutes 56 seconds Total wall time used in DALTON: 30 minutes 49 seconds Date and time (Linux) : Wed Oct 9 10:01:41 2019 Host name : nazare078.cluster