************************************************************************ *************** 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 09:30:40 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 2.500 ******************************************************************* *********** 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 1.25000000 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 1.2500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.253938 0.000000 1.000000 0.000000 IC 12.253938 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41242.17 MHz ( 1.375691 cm-1) @ Nuclear repulsion energy : 19.600000000000 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: 0.38 seconds Total wall time used in HERMIT: 0.09 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 -15.678883 -1.278400 -0.515244 Huckel EHT eigenvalues for symmetry : 2 -0.611212 Huckel EHT eigenvalues for symmetry : 3 -0.611212 Huckel EHT eigenvalues for symmetry : 5 -15.679149 -0.838869 -0.287055 Huckel EHT eigenvalues for symmetry : 6 -0.406188 Huckel EHT eigenvalues for symmetry : 7 -0.406188 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:30:40 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 -108.645846410 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012528 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.843432423 3.70D-01 -1.98D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007981 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.850093388 8.17D-02 -6.66D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010734 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.850668714 1.75D-02 -5.75D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010042 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.850699782 3.22D-03 -3.11D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010181 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.850700910 3.51D-04 -1.13D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010155 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.850700920 3.02D-05 -9.92D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.850700920 4.91D-06 -9.22D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.850700920 5.34D-07 -2.70D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.850700920070 5.34D-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 -15.75076626 -1.32168267 -0.60691135 0.39061307 0.57050317 1.06769614 1.64069997 1.95746786 2.89112597 3.81551919 4.16938110 4.74130494 5.65099033 6.40965327 8.43180554 11.61793467 2 B3u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243 4.06132517 5.11489742 5.44836714 3 B2u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243 4.06132517 5.11489742 5.44836714 4 B1g 1.06769614 3.81551919 4.74130494 5 B1u -15.74948920 -0.84584444 0.36542383 0.61007007 0.83590134 1.43125382 1.79894351 2.01865104 4.28583115 4.64256208 4.74124271 4.97319270 6.19115029 9.11741752 11.79722746 12.22065872 6 B2g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569 4.98044821 5.76161341 6.11788817 7 B3g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569 4.98044821 5.76161341 6.11788817 8 Au 1.43125382 4.74124271 4.97319270 E(LUMO) : 0.06311233 au (symmetry 7) - E(HOMO) : -0.53295569 au (symmetry 3) ------------------------------------------ gap : 0.59606802 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: -108.850700920070 @ Nuclear repulsion: 19.600000000000 @ Electronic energy: -128.450700920070 @ Final gradient norm: 0.000000533686 Date and time (Linux) : Wed Oct 9 09:30:40 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 -0.0120 0.0055 0.0265 -0.0424 -0.0000 -0.2715 2 N :s -0.0094 0.6223 0.2443 -0.2103 -0.1207 -0.0000 -1.3939 3 N :s 0.0029 0.0025 -0.0087 -0.5677 -0.0421 0.0000 0.7806 4 N :s 0.0003 -0.1003 0.1595 2.2520 -0.0184 0.0000 -1.3455 5 N :pz -0.0042 -0.2350 0.6799 -0.1276 0.0104 0.0000 0.1724 6 N :pz 0.0030 0.0226 -0.0349 -0.0751 0.9735 -0.0000 -0.7059 7 N :pz 0.0012 0.0555 -0.0592 0.0239 -1.1610 0.0000 0.6077 8 N :dxx 0.0007 -0.0020 0.0018 -0.0616 0.0057 0.0058 0.1024 9 N :dyy 0.0007 -0.0020 0.0018 -0.0616 0.0057 -0.0058 0.1024 10 N :dzz 0.0010 0.0088 -0.0099 -0.0673 -0.0196 0.0000 0.0990 11 N :dxx 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 -0.3206 0.8518 12 N :dyy 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 0.3206 0.8518 13 N :dzz 0.0014 0.0121 -0.0211 -0.4354 -0.0392 0.0000 0.2407 14 N :fxxz -0.0001 0.0003 0.0001 -0.0022 -0.0640 0.0057 0.0379 15 N :fyyz -0.0001 0.0003 0.0001 -0.0022 -0.0640 -0.0057 0.0379 16 N :fzzz -0.0001 -0.0030 0.0031 0.0075 -0.0633 -0.0000 0.0374 Orbital 8 9 10 11 12 13 1 N :s 0.5341 -0.0749 -0.0000 -0.0141 0.0000 0.1083 2 N :s 2.5024 -0.3628 -0.0000 -0.2818 0.0000 0.4793 3 N :s -0.5221 -0.0253 0.0000 0.1177 -0.0000 -0.0299 4 N :s 0.0350 0.2291 0.0000 -0.2871 -0.0000 -0.2560 5 N :pz 0.6180 2.9488 0.0000 0.7725 -0.0000 0.4236 6 N :pz -1.3366 -4.2435 -0.0000 -0.3369 0.0000 -3.5697 7 N :pz 0.3697 -0.3649 0.0000 -0.0835 -0.0000 0.5464 8 N :dxx -0.0857 0.0089 0.0199 -0.1367 -0.4110 -0.1729 9 N :dyy -0.0857 0.0089 -0.0199 -0.1367 0.4110 -0.1729 10 N :dzz -0.0819 -0.0126 0.0000 0.3570 -0.0000 0.3089 11 N :dxx -0.2986 -0.0183 -0.0542 0.2592 0.1857 0.1284 12 N :dyy -0.2986 -0.0183 0.0542 0.2592 -0.1857 0.1284 13 N :dzz -0.8365 0.1397 -0.0000 -0.1028 -0.0000 -0.2490 14 N :fxxz 0.0854 0.2211 -0.3263 0.0740 -0.0082 0.4431 15 N :fyyz 0.0854 0.2211 0.3263 0.0740 0.0082 0.4431 16 N :fzzz 0.0680 0.3372 0.0000 -0.1360 0.0000 0.5568 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754 2 N :px -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536 3 N :px 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333 4 N :dxz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803 5 N :dxz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807 6 N :fxxx 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044 7 N :fxyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044 8 N :fxzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 0.0000 0.2439 Orbital 8 1 N :px -0.8536 2 N :px 4.7678 3 N :px -0.2223 4 N :dxz 0.0148 5 N :dxz 0.0331 6 N :fxxx -0.7030 7 N :fxyy -0.7030 8 N :fxzz -0.6070 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754 2 N :py -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536 3 N :py 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333 4 N :dyz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803 5 N :dyz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807 6 N :fxxy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044 7 N :fyyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044 8 N :fyzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 -0.0000 0.2439 Orbital 8 1 N :py -0.8536 2 N :py 4.7678 3 N :py -0.2223 4 N :dyz 0.0148 5 N :dyz 0.0331 6 N :fxxy -0.7030 7 N :fyyy -0.7030 8 N :fyzz -0.6070 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0115 -0.0399 0.8219 2 N :dxy 0.6412 0.1084 -0.3714 3 N :fxyz -0.0114 0.6526 0.0163 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7037 0.0024 0.0022 -0.0310 -0.1191 -0.0000 -0.1657 2 N :s -0.0133 0.6923 -0.3765 -0.0155 -0.7515 0.0000 -0.9375 3 N :s 0.0037 0.0115 -0.1401 -0.5618 -0.8067 -0.0000 0.7893 4 N :s -0.0024 0.0073 -1.8522 3.9921 10.0811 0.0000 0.4028 5 N :pz -0.0050 0.2637 0.2716 -0.6850 0.5197 -0.0000 -0.7485 6 N :pz 0.0086 -0.0252 -0.0094 -0.0747 -0.0612 0.0000 -0.6403 7 N :pz 0.0034 -0.0286 1.9593 -0.4926 -4.3189 -0.0000 -1.0008 8 N :dxx 0.0009 0.0022 -0.0233 -0.0534 -0.0722 0.0071 0.0968 9 N :dyy 0.0009 0.0022 -0.0233 -0.0534 -0.0722 -0.0071 0.0968 10 N :dzz 0.0009 -0.0010 -0.0019 -0.0614 -0.0779 -0.0000 0.0735 11 N :dxx 0.0018 0.0053 -0.0701 -0.3930 -0.7062 -0.4065 0.4389 12 N :dyy 0.0018 0.0053 -0.0701 -0.3930 -0.7062 0.4065 0.4389 13 N :dzz 0.0002 0.0020 -0.2461 -0.5533 -0.2443 -0.0000 1.5279 14 N :fxxz -0.0004 0.0011 0.0073 0.0096 0.0109 -0.0044 -0.0053 15 N :fyyz -0.0004 0.0011 0.0073 0.0096 0.0109 0.0044 -0.0053 16 N :fzzz -0.0003 0.0009 0.0224 0.0118 -0.0480 -0.0000 -0.0650 Orbital 8 9 10 11 12 1 N :s -0.3551 -0.0521 0.0310 0.0000 -0.0000 2 N :s -1.8856 -0.2443 0.3217 0.0000 -0.0000 3 N :s 1.0483 0.4537 0.1979 -0.0000 0.0000 4 N :s -7.1751 -0.4129 2.5194 0.0000 -0.0000 5 N :pz 0.4204 2.3185 0.8800 0.0000 0.0000 6 N :pz -0.0141 -3.9978 -0.8066 -0.0000 -0.0000 7 N :pz 2.6353 -0.7407 -1.8587 0.0000 0.0000 8 N :dxx 0.1206 0.0214 0.1700 0.3030 -0.2910 9 N :dyy 0.1206 0.0214 0.1700 -0.3030 0.2910 10 N :dzz 0.1269 0.0633 -0.2489 0.0000 0.0000 11 N :dxx 1.1636 0.2632 -0.2078 -0.1254 0.2346 12 N :dyy 1.1636 0.2632 -0.2078 0.1254 -0.2346 13 N :dzz 0.2260 0.7385 0.9739 -0.0000 -0.0000 14 N :fxxz 0.0180 -0.0518 -0.0699 -0.2607 -0.3048 15 N :fyyz 0.0180 -0.0518 -0.0699 0.2607 0.3048 16 N :fzzz 0.0462 0.3118 -0.3650 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351 2 N :px -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022 3 N :px 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359 4 N :dxz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859 5 N :dxz 0.0105 -0.0824 1.2762 -0.3609 0.0000 0.8697 0.0575 6 N :fxxx 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863 7 N :fxyy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863 8 N :fxzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025 Orbital 8 1 N :px -1.6161 2 N :px 4.6644 3 N :px 0.2551 5 N :dxz -0.9925 6 N :fxxx -0.6054 7 N :fxyy -0.6054 8 N :fxzz 0.1768 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351 2 N :py -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022 3 N :py 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359 4 N :dyz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859 5 N :dyz 0.0105 -0.0824 1.2762 -0.3609 -0.0000 0.8697 0.0575 6 N :fxxy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863 7 N :fyyy 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863 8 N :fyzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025 Orbital 8 1 N :py -1.6161 2 N :py 4.6644 3 N :py 0.2551 5 N :dyz -0.9925 6 N :fxxy -0.6054 7 N :fyyy -0.6054 8 N :fyzz 0.1768 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0141 -0.6060 0.5820 2 N :dxy 0.8131 0.2509 -0.4691 3 N :fxyz 0.0087 0.5214 0.6096 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 09:30:40 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 -15.7508 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7495 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 : -109.3032553752349685 Iter. 1: Coupled cluster CC2 energy : -109.3023793798373333 Iter. 2: Coupled cluster CC2 energy : -109.3172185984643079 Iter. 3: Coupled cluster CC2 energy : -109.3206376024637052 Iter. 4: Coupled cluster CC2 energy : -109.3205812263781525 Iter. 5: Coupled cluster CC2 energy : -109.3205914114811179 Iter. 6: Coupled cluster CC2 energy : -109.3205983037195068 Iter. 7: Coupled cluster CC2 energy : -109.3205990435332779 Iter. 8: Coupled cluster CC2 energy : -109.3205990311171263 Iter. 9: Coupled cluster CC2 energy : -109.3205989179786002 Iter. 10: Coupled cluster CC2 energy : -109.3205989265736235 CC2 energy converged to within 0.10D-07 is -109.320598926574 Final 2-norm of the CC vector function: 4.15546758D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507009201 Total MP2 energy: -109.3032553752 Total CC2 energy: -109.3205989266 +--------------------------------------------+ ! 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. 34 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6420054900 17.4698580521 2 0.7587582510 20.6468622900 3 0.7790444308 21.1988773238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.678593436617660 @@ 1 2 -108.561840675590375 @@ 1 3 -108.541554495748173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5329 % Double Excitation Contribution : 6.4671 % ||T1||/||T2|| : 3.8030 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 | | 0.955962 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | 4249 | -0.053249 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.113563 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.113563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193425 Printed all double excitations greater than 0.050861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0018 % Double Excitation Contribution : 9.9982 % ||T1||/||T2|| : 3.0003 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 | | -0.198334 | | 3 3 | 1 1 | 34 | | -0.198334 | | 5 5 | 1 1 | 41 | | 0.881246 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.077223 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.069158 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.146381 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.069158 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.146381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2716 % Double Excitation Contribution : 5.7284 % ||T1||/||T2|| : 4.0567 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 | | 0.684374 | | 3 3 | 1 1 | 34 | | -0.684374 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.088181 | | 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.091796 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.088181 | | 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.091796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047868 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6083687222 16.5545550404 2 0.7171230438 19.5139106714 3 0.7646006919 20.8058431943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.712230204401251 @@ 1 2 -108.603475882747929 @@ 1 3 -108.555998234680260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution (+/-): 0.7734 % / 1.3656 % ||T1||/||T2|| : 6.7639 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 | | 0.969668 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.040914 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.040914 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.034250 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.053932 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.053932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7351 % Double Excitation Contribution (+/-): 0.8827 % / 1.3822 % ||T1||/||T2|| : 6.5690 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 | | 0.243222 | | 2 2 | 1 1 | 27 | | -0.342905 | | 3 3 | 1 1 | 34 | | -0.342905 | | 5 5 | 1 1 | 41 | | -0.784845 | | 5 5 | 2 1 | 42 | | 0.199636 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.030605 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.042716 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.052937 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.030605 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.042716 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.052937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2562 % Double Excitation Contribution (+/-): 0.7607 % / 0.9831 % ||T1||/||T2|| : 7.5063 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 | | 0.235695 | | 2 2 | 1 1 | 27 | | 0.595162 | | 3 3 | 1 1 | 34 | | 0.595162 | | 5 5 | 1 1 | 41 | | -0.403177 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | 0.028406 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | 0.028406 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.057212 | | 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | -0.028420 | | 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | -0.028420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026411 ******************************************************************************* -------------------------- 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 0.4786248017 13.0240433710 2 0.6714152240 18.2701376246 3 0.7531608320 20.4945487714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.841974124889546 @@ 2 2 -108.649183702577147 @@ 2 3 -108.567438094574470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8965 % Double Excitation Contribution : 12.1035 % ||T1||/||T2|| : 2.6948 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 | | 0.923763 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200390 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162310 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.097594 | | 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.080938 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.071167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.187506 Printed all double excitations greater than 0.069580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4820 % Double Excitation Contribution : 3.5180 % ||T1||/||T2|| : 5.2369 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 | | 0.979607 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067255 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047583 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.048720 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.042045 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.052234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1140 % Double Excitation Contribution : 6.8860 % ||T1||/||T2|| : 3.6772 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 | | -0.953499 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.058080 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.081023 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.068854 | | 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.060230 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.101222 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052483 ******************************************************************************* -------------------------- 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 0.3937775516 10.7152322492 2 0.6460791249 17.5807072984 3 0.7443784711 20.2555685741 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.926821374997928 @@ 2 2 -108.674519801647037 @@ 2 3 -108.576220455498259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4929 % Double Excitation Contribution (+/-): 0.6404 % / 1.8667 % ||T1||/||T2|| : 6.2359 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 | | 0.974102 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.054961 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.054468 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.072044 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.037386 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.034790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.3239 % / 0.7122 % ||T1||/||T2|| : 9.7735 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 | | 0.976777 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023121 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.021256 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.022979 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.021318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution (+/-): 0.7884 % / 1.8362 % ||T1||/||T2|| : 6.0910 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 | | -0.968869 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.037047 | | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038719 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.043739 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.033890 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.040094 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.032969 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.049335 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.050288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032401 ******************************************************************************* -------------------------- 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 0.4786248017 13.0240433710 2 0.6714152240 18.2701376246 3 0.7531608320 20.4945487714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.841974124889546 @@ 3 2 -108.649183702577147 @@ 3 3 -108.567438094574456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8965 % Double Excitation Contribution : 12.1035 % ||T1||/||T2|| : 2.6948 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 | | 0.923763 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162310 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200390 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.071167 | | 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.080938 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.097594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.187506 Printed all double excitations greater than 0.069580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4820 % Double Excitation Contribution : 3.5180 % ||T1||/||T2|| : 5.2369 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 | | 0.979607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067255 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047583 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.042045 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.048720 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.052234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1140 % Double Excitation Contribution : 6.8860 % ||T1||/||T2|| : 3.6772 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 | | -0.953499 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.058080 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.068854 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.081023 | | 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.060230 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.099936 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.101222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052483 ******************************************************************************* -------------------------- 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 0.3937775516 10.7152322492 2 0.6460791249 17.5807072984 3 0.7443784711 20.2555685741 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.926821374997928 @@ 3 2 -108.674519801647037 @@ 3 3 -108.576220455498259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4929 % Double Excitation Contribution (+/-): 0.6404 % / 1.8667 % ||T1||/||T2|| : 6.2359 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 | | 0.974102 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.072044 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.054961 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.034790 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.037386 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.054468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.3239 % / 0.7122 % ||T1||/||T2|| : 9.7735 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 | | 0.976777 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023121 | | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.022979 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.021318 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.021256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3754 % Double Excitation Contribution (+/-): 0.7884 % / 1.8362 % ||T1||/||T2|| : 6.0910 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 | | -0.968869 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.037047 | | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038719 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.033890 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.043739 | | 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.032969 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.040094 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.050288 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032401 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 14 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 0.7790446150 21.1988823360 2 0.7849372981 21.3592303985 3 1.1534336355 31.3865258151 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.541554311553725 @@ 4 2 -108.535661628504542 @@ 4 3 -108.167165291117243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5549 % Double Excitation Contribution : 7.4451 % ||T1||/||T2|| : 3.5259 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 | | 0.678139 | | 3 2 | 1 1 | 7 | | 0.678089 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.094469 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.055600 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.065921 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.080273 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.094474 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.080278 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.065926 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.055605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3323 % Double Excitation Contribution : 6.6677 % ||T1||/||T2|| : 3.7413 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 | | -0.681069 | | 3 2 | 1 1 | 7 | | 0.681077 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.081419 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.056190 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.059808 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.081419 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.081418 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.081417 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059808 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.056190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193217 Printed all double excitations greater than 0.051644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1350 % Double Excitation Contribution : 81.8650 % ||T1||/||T2|| : 0.4707 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 | | 0.106967 | | 2 3 | 2 1 | 15 | | 0.279922 | | 3 2 | 1 1 | 7 | | 0.106959 | | 3 2 | 2 1 | 8 | | 0.279901 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.477770 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.422090 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.477799 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.422127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.085170 Printed all double excitations greater than 0.180959 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 14 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 0.7705237110 20.9670167420 2 0.7849111160 21.3585179492 3 1.1557120136 31.4485236386 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.550075215607052 @@ 4 2 -108.535687810534526 @@ 4 3 -108.164886912956788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2705 % Double Excitation Contribution (+/-): 0.2656 % / 1.4640 % ||T1||/||T2|| : 7.5378 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 | | 0.698811 | | 3 2 | 1 1 | 7 | | 0.698810 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.040181 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.030239 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.033127 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.040181 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.033127 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.030240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9330 % Double Excitation Contribution (+/-): 0.2769 % / 1.7902 % ||T1||/||T2|| : 6.8832 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 | | -0.697652 | | 3 2 | 1 1 | 7 | | 0.697657 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.049079 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.034112 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.034355 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.049079 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.034354 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.034113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6962 % Double Excitation Contribution (+/-): 0.1586 % / 51.1452 % ||T1||/||T2|| : 0.9743 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 | | 0.143827 | | 2 3 | 2 1 | 15 | | 0.455956 | | 3 2 | 1 1 | 7 | | 0.143888 | | 3 2 | 2 1 | 8 | | 0.456114 | | 4 1 | 1 2 | 4 | | 0.158235 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.383777 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.326641 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.383625 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.326532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.139565 Printed all double excitations greater than 0.143253 ******************************************************************************* -------------------------- 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 0.2977822661 8.1030676537 2 0.4548089877 12.3759821066 3 0.6216965590 16.9172239292 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.022816660474078 @@ 5 2 -108.865789938867451 @@ 5 3 -108.698902367566106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4670 % Double Excitation Contribution : 2.5330 % ||T1||/||T2|| : 6.2032 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 | | 0.692340 | | 7 3 | 1 1 | 37 | | -0.692340 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035308 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035308 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.037348 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.037348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9683 % Double Excitation Contribution : 3.0317 % ||T1||/||T2|| : 5.6555 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 | | -0.328191 | | 5 1 | 2 2 | 16 | | 0.295564 | | 6 2 | 1 1 | 29 | | 0.607364 | | 7 3 | 1 1 | 37 | | 0.607364 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.037736 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.037736 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036746 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1651 % Double Excitation Contribution : 5.8349 % ||T1||/||T2|| : 4.0172 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 | | 0.917144 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.054897 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073260 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101328 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048311 ******************************************************************************* -------------------------- 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 0.1899533861 5.1688945709 2 0.2332348591 6.3466433623 3 0.5488507251 14.9349879547 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.130645540484238 @@ 5 2 -109.087364067466595 @@ 5 3 -108.771748201469933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4415 % Double Excitation Contribution (+/-): 0.1879 % / 0.3705 % ||T1||/||T2|| : 13.3441 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 | | 0.692567 | | 7 3 | 1 1 | 37 | | 0.692567 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004102 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003164 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003164 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004102 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006658 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006217 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003634 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006658 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006217 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003634 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006413 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004197 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011641 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006446 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004157 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004384 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003610 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004504 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013717 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003610 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004504 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003538 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003385 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009041 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011641 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011683 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006446 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004752 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004157 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009532 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004710 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013717 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006413 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004197 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004384 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004222 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003389 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004222 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003389 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003129 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005296 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004452 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004452 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009493 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003613 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009493 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003613 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003282 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003845 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005082 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.007124 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003227 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004425 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009622 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007978 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003710 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004351 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009622 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008076 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003582 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003129 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005296 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009493 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004452 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003613 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009493 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003613 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003845 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003282 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004452 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009622 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004425 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005082 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007124 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003227 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008076 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007978 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003710 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004351 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009622 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003582 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009041 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011683 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004752 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009532 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004710 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003538 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4084 % Double Excitation Contribution (+/-): 0.1437 % / 0.4479 % ||T1||/||T2|| : 12.9626 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 | | -0.695388 | | 7 3 | 1 1 | 37 | | 0.695388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003754 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003249 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003249 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003754 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003164 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006624 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006486 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003630 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003164 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006624 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006486 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003630 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006614 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004217 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010012 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013711 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005059 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003102 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011378 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003124 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005353 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004242 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003453 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004109 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004717 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014038 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003109 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003972 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004066 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003453 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004109 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004717 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003972 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004066 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.011093 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010012 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007656 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013711 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004421 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005059 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011378 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003183 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003124 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005353 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014038 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006614 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004217 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003109 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004242 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003102 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003888 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003327 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003888 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003327 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003159 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005276 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003107 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004083 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009447 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003626 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003443 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003398 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004011 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.005093 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.007362 | | 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | -0.003197 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004625 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003867 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009299 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004226 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008911 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003961 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003822 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004801 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003090 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003945 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003537 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003159 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005276 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003443 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004083 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003107 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009447 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003626 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004011 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003945 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004625 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005093 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007362 | | 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003197 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003961 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003867 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004226 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008911 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003822 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004801 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.003090 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009299 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003537 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004955 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004755 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003667 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004809 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004893 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004955 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004755 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011093 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007656 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004421 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003183 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003667 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004809 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3361 % Double Excitation Contribution (+/-): 0.5563 % / 1.1076 % ||T1||/||T2|| : 7.6876 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 | | 0.914781 | | 5 1 | 2 2 | 16 | | -0.327801 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047047 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047047 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036532 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025799 ******************************************************************************* -------------------------- 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 0.2634668332 7.1692972240 2 0.6283724168 17.0988832594 3 0.8105408079 22.0559373417 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.057132093402586 @@ 6 2 -108.692226509812841 @@ 6 3 -108.510058118669605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5306 % Double Excitation Contribution : 5.4694 % ||T1||/||T2|| : 4.1573 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 | | 0.962091 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.067534 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123880 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1244 % Double Excitation Contribution : 2.8756 % ||T1||/||T2|| : 5.8117 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 | | 0.925300 | | 5 2 | 2 1 | 18 | | -0.277982 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.035322 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.041020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8763 % Double Excitation Contribution : 5.1237 % ||T1||/||T2|| : 4.3031 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 | | 0.283971 | | 5 2 | 2 1 | 18 | | 0.912894 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.078429 | | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.056026 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.091037 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.051964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045271 ******************************************************************************* -------------------------- 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 0.2238845339 6.0922080709 2 0.5841055853 15.8943215003 3 0.7897027596 21.4889052031 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.096714392663728 @@ 6 2 -108.736493341289702 @@ 6 3 -108.530896166973491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5500 % Double Excitation Contribution (+/-): 0.4478 % / 1.0022 % ||T1||/||T2|| : 8.2440 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 | | 0.981080 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025774 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.038595 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049902 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.038487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.1806 % / 0.5453 % ||T1||/||T2|| : 11.6940 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 | | 0.890014 | | 5 2 | 2 1 | 18 | | -0.357058 | | 5 2 | 3 1 | 19 | | 0.218399 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004279 | | 5 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003421 | | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.006677 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008278 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003638 | | 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.003706 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008278 | | 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003889 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003736 | | 5 2 1 1 | 14 3 2 2 | 28 10 | (-) 541 | -0.003418 | | 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.006584 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.004914 | | 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.003836 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005044 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012278 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003898 | | 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | 0.005576 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006045 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010313 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.006604 | | 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004427 | | 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003685 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.015671 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (+) 1096 | 0.003428 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004717 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004172 | | 5 1 1 2 | 14 6 2 1 | 28 20 | (+) 1111 | -0.003524 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.003824 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003613 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.007012 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.007896 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.006839 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.009258 | | 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004537 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.003890 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.009405 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011141 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.006805 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.006229 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004136 | | 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.005755 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.006446 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.008017 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004116 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.006157 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.005411 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.006921 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | 0.007560 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009665 | | 1 1 5 2 | 3 6 1 1 | 47 20 | (-) 1130 | 0.003807 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.010198 | | 1 1 5 2 | 11 11 1 1 | 55 25 | (+) 1423 | 0.003784 | | 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004164 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.008268 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004032 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | -0.005632 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.003542 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.014095 | | 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.005566 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.005041 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004079 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.009102 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.006925 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.008221 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003487 | | 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | -0.003453 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.008984 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.009103 | | 6 1 1 1 | 7 13 2 2 | 15 26 | (-) 3181 | -0.003707 | | 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004489 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.003815 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003450 | | 5 1 2 1 | 9 9 1 2 | 25 22 | (+) 3031 | -0.004820 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.003864 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004972 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003732 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.009029 | | 5 1 2 1 | 3 10 1 2 | 19 23 | (-) 3065 | 0.003425 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.006905 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004057 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.008098 | | 5 1 2 1 | 13 10 1 2 | 29 23 | (-) 3075 | 0.004905 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | -0.003803 | | 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003666 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.004923 | | 5 1 2 1 | 10 12 1 2 | 26 25 | (+) 3152 | 0.003429 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.008041 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008440 | | 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.005739 | | 5 1 2 1 | 1 13 1 2 | 17 26 | (+) 3183 | 0.003708 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011408 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008249 | | 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004867 | | 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | 0.005616 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.012193 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.003532 | | 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.006830 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006594 | | 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003537 | | 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | -0.003835 | | 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | -0.004372 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.004829 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | 0.003805 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.004829 | | 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004657 | | 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004098 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.010586 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004070 | | 7 3 1 2 | 5 6 1 1 | 5 12 | (+) 4771 | 0.003599 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.007198 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.006094 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004972 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003732 | | 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | -0.003923 | | 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003838 | | 8 3 1 1 | 3 5 2 2 | 6 12 | (-) 5527 | 0.003631 | | 7 3 2 1 | 5 3 1 2 | 11 10 | (+) 5482 | 0.003546 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005173 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.012182 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.004336 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004738 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004355 | | 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.004487 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.003956 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.006498 | | 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003976 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.009148 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.006090 | | 4 3 5 1 | 3 4 1 2 | 25 11 | (+) 5521 | -0.003459 | | 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003814 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.003756 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004527 | | 7 1 2 3 | 4 7 1 1 | 10 24 | (+) 5831 | 0.003784 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004537 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.004234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.003408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2513 % Double Excitation Contribution (+/-): 0.4881 % / 1.2605 % ||T1||/||T2|| : 7.4958 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 | | 0.388887 | | 5 2 | 2 1 | 18 | | 0.808189 | | 6 1 | 1 1 | 1 | | 0.316470 | | 6 1 | 2 2 | 10 | | 0.226584 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.031469 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.036948 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.028220 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.027807 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029355 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.031777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 ******************************************************************************* -------------------------- 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 0.2634668332 7.1692972240 2 0.6283724168 17.0988832594 3 0.8105408079 22.0559373417 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.057132093402586 @@ 7 2 -108.692226509812841 @@ 7 3 -108.510058118669590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5306 % Double Excitation Contribution : 5.4694 % ||T1||/||T2|| : 4.1573 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 | | 0.962091 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.067534 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101920 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1244 % Double Excitation Contribution : 2.8756 % ||T1||/||T2|| : 5.8117 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 | | 0.925300 | | 5 3 | 2 1 | 21 | | -0.277982 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.035322 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.041020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8763 % Double Excitation Contribution : 5.1237 % ||T1||/||T2|| : 4.3031 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 | | 0.283971 | | 5 3 | 2 1 | 21 | | 0.912894 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.091037 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.051964 | | 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.078429 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.056026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045271 ******************************************************************************* -------------------------- 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 0.2238845339 6.0922080709 2 0.5841055853 15.8943215003 3 0.7897027596 21.4889052031 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.096714392663728 @@ 7 2 -108.736493341289687 @@ 7 3 -108.530896166973491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5500 % Double Excitation Contribution (+/-): 0.4478 % / 1.0022 % ||T1||/||T2|| : 8.2440 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 | | 0.981080 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025774 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.038487 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049902 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.038595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2740 % Double Excitation Contribution (+/-): 0.1806 % / 0.5453 % ||T1||/||T2|| : 11.6940 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 | | 0.890014 | | 5 3 | 2 1 | 21 | | -0.357058 | | 5 3 | 3 1 | 22 | | 0.218399 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004279 | | 5 3 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003421 | | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.006677 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008278 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008278 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.003638 | | 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.003706 | | 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003889 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003736 | | 5 3 1 1 | 14 3 2 2 | 28 10 | (-) 541 | -0.003418 | | 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.006584 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.004914 | | 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.003836 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005044 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012278 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003898 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006045 | | 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.005576 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010313 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.003890 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011141 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.006229 | | 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.005755 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.008017 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004116 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.006157 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.005411 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004537 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003685 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.006921 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | 0.007560 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009665 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.006604 | | 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004427 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.010198 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.003824 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.015671 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (+) 1400 | 0.003428 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004717 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004172 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003613 | | 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004164 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.007896 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.009258 | | 1 1 5 3 | 3 8 1 1 | 47 25 | (+) 1415 | -0.003524 | | 1 1 5 3 | 9 8 1 1 | 53 25 | (+) 1421 | -0.003784 | | 1 1 5 3 | 9 8 1 1 | 53 25 | (-) 1421 | 0.003807 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.006446 | | 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004098 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004972 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003732 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004070 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.008268 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004032 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011408 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003450 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.004829 | | 5 1 3 1 | 8 13 1 2 | 27 26 | (+) 4113 | -0.004820 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.003864 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004972 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003732 | | 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004489 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.003815 | | 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004867 | | 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | 0.005616 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.012193 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | -0.005632 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.003542 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.010586 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.009029 | | 7 2 1 2 | 6 1 2 1 | 14 27 | (+) 4140 | -0.003599 | | 7 2 1 2 | 6 1 2 1 | 14 27 | (-) 4140 | 0.003425 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.003532 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.005041 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004079 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.009102 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.006925 | | 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.006830 | | 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003487 | | 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | -0.003453 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.007198 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.008984 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006594 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.009103 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.008221 | | 8 2 2 2 | 1 4 1 1 | 17 30 | (-) 4263 | -0.003707 | | 8 2 2 2 | 3 4 1 1 | 19 30 | (+) 4265 | 0.003708 | | 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003537 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.014095 | | 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.005566 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.006905 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004057 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.008098 | | 5 2 3 2 | 12 1 1 1 | 31 27 | (-) 4157 | 0.004905 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | -0.003803 | | 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003666 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.006094 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008249 | | 5 2 3 2 | 9 3 1 1 | 28 29 | (+) 4234 | 0.003429 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.008041 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008440 | | 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.005739 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.004829 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | 0.003805 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.004923 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | 0.003923 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | -0.004372 | | 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | -0.003835 | | 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004657 | | 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.004234 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004527 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.009405 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.006805 | | 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004136 | | 8 1 1 2 | 1 10 2 1 | 4 24 | (+) 5825 | -0.003459 | | 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003814 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.009148 | | 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003838 | | 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003976 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.012182 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.004336 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004738 | | 7 1 2 2 | 6 10 1 1 | 12 24 | (+) 5833 | 0.003784 | | 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.004487 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.006498 | | 6 1 3 2 | 1 8 1 1 | 15 22 | (+) 5786 | 0.003546 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005173 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.007012 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004355 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.003956 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.006839 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004537 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.006090 | | 4 1 5 2 | 1 10 1 1 | 23 24 | (-) 5844 | 0.003631 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.003756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.003408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2513 % Double Excitation Contribution (+/-): 0.4881 % / 1.2605 % ||T1||/||T2|| : 7.4958 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 | | 0.388887 | | 5 3 | 2 1 | 21 | | 0.808189 | | 7 1 | 1 1 | 1 | | 0.316470 | | 7 1 | 2 2 | 10 | | 0.226584 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029355 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.031777 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.036948 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.027807 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.031469 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.028220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 ******************************************************************************* -------------------------- 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 0.2728068248 7.4234513245 2 0.2977823788 8.1030707202 3 0.9110490104 24.7909046563 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.047792101783401 @@ 8 2 -109.022816547785666 @@ 8 3 -108.409549916166114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8943 % Double Excitation Contribution : 2.1057 % ||T1||/||T2|| : 6.8184 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 | | -0.692438 | | 7 2 | 1 1 | 7 | | 0.692445 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007525 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007525 | | 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006514 | | 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006515 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006494 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006494 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.013237 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.013192 | | 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | -0.007205 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.013236 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.013192 | | 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | 0.007204 | | 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | -0.005894 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009628 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025777 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.020374 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.009048 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007363 | | 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | 0.005894 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022424 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024540 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.010003 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007363 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009928 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012765 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006238 | | 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006391 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012090 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006923 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006560 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012090 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006924 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006561 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012764 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006238 | | 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006391 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006782 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009627 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022425 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024540 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.010004 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007363 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025776 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.020373 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.009047 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007363 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009929 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007872 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006782 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007871 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006433 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006109 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010921 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019983 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009058 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007414 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019983 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007414 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008409 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009058 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008457 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008457 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008039 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008039 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006109 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019932 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006109 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.019932 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007280 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006433 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006109 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010921 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009058 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009058 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019984 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007414 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019983 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007414 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008409 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006109 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006109 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008457 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008039 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008457 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008039 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.019932 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019932 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007280 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009628 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011028 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007363 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013672 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006862 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007363 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014347 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006211 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009928 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007146 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009788 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008864 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009628 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006862 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007363 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011028 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007363 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006211 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009928 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007146 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009788 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008864 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014347 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.005804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4671 % Double Excitation Contribution : 2.5329 % ||T1||/||T2|| : 6.2033 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 | | 0.692343 | | 7 2 | 1 1 | 7 | | 0.692338 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.037346 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.037345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1206 % Double Excitation Contribution : 5.8794 % ||T1||/||T2|| : 4.0011 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 | | 0.679612 | | 7 2 | 2 1 | 8 | | 0.679554 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.067384 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.079795 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.079788 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.067390 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.054219 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048495 ******************************************************************************* -------------------------- 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 0.2332347101 6.3466393075 2 0.2705049114 7.3608130757 3 0.9037167564 24.5913838761 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.087364216476686 @@ 8 2 -109.050094015138541 @@ 8 3 -108.416882170146494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4084 % Double Excitation Contribution (+/-): 0.1437 % / 0.4479 % ||T1||/||T2|| : 12.9626 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 | | 0.695390 | | 7 2 | 1 1 | 7 | | 0.695387 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003754 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003754 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003249 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003249 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003164 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003164 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006624 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006486 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003631 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006624 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006486 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003631 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.010943 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009351 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004446 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013107 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010973 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004830 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004604 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006219 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003296 | | 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003276 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006219 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003183 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003296 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003276 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004604 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003327 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011092 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013107 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007656 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010973 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004422 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004831 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.010943 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009351 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004446 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003888 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003327 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003888 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003159 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005276 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009447 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003626 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003106 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003443 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003398 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004010 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004083 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.005093 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.007362 | | 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003197 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004625 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004226 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003961 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008910 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003822 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004800 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009299 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003945 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004809 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.003090 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003867 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003537 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003159 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005276 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003106 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004083 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003443 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009447 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003626 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004010 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003398 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004625 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.005094 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.007362 | | 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003197 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004226 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003961 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003867 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008911 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003822 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004800 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.003090 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003945 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004809 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009299 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003537 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004955 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004755 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003908 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003758 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004987 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003339 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003667 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006946 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003102 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004893 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003453 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004109 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004717 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004242 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004955 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004755 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011093 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007656 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003339 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004422 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003667 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003909 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003758 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003102 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004893 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003453 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004109 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004717 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004242 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006946 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003183 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.1753 % / 0.6060 % ||T1||/||T2|| : 11.2690 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 | | 0.697028 | | 7 2 | 1 1 | 7 | | -0.697007 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.018595 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.018595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4666 % Double Excitation Contribution (+/-): 0.2981 % / 1.2353 % ||T1||/||T2|| : 8.0133 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 | | 0.691885 | | 7 2 | 2 1 | 8 | | 0.691901 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.028676 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.034824 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.034826 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.028675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024766 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 : -109.3205989265736235 Iter. 1: Coupled cluster CCSD energy : -109.2369641184104410 Iter. 2: Coupled cluster CCSD energy : -109.2645655053221816 Iter. 3: Coupled cluster CCSD energy : -109.2686630232364280 Iter. 4: Coupled cluster CCSD energy : -109.2712409288909328 Iter. 5: Coupled cluster CCSD energy : -109.2717418095958095 Iter. 6: Coupled cluster CCSD energy : -109.2718322885606455 Iter. 7: Coupled cluster CCSD energy : -109.2718587778805528 Iter. 8: Coupled cluster CCSD energy : -109.2718632005205563 Iter. 9: Coupled cluster CCSD energy : -109.2718628308018225 Iter. 10: Coupled cluster CCSD energy : -109.2718630250297593 Iter. 11: Coupled cluster CCSD energy : -109.2718629207726764 Iter. 12: Coupled cluster CCSD energy : -109.2718629932764713 Iter. 13: Coupled cluster CCSD energy : -109.2718629695810932 Iter. 14: Coupled cluster CCSD energy : -109.2718629858854911 Iter. 15: Coupled cluster CCSD energy : -109.2718629849685641 CCSD energy converged to within 0.10D-07 is -109.271862984969 Final 2-norm of the CC vector function: 1.99606404D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507009201 Total RSTAR energy: -109.3205989266 Total CCSD energy: -109.2718629850 +--------------------------------------------+ ! 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 0.4785944555 13.0232176102 2 0.6198230519 16.8662432062 3 0.6241128762 16.9829752660 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.793268529437199 @@ 1 2 -108.652039933112533 @@ 1 3 -108.647750108720047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3853 % Double Excitation Contribution : 98.6147 % ||T1||/||T2|| : 0.1185 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 | | 0.070051 | | 2 2 | 2 1 | 28 | | -0.026685 | | 3 3 | 1 1 | 34 | | 0.070051 | | 3 3 | 2 1 | 35 | | -0.026685 | | 5 5 | 1 1 | 41 | | -0.036392 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.378949 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.378949 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.764142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.023540 Printed all double excitations greater than 0.198610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4922 % Double Excitation Contribution : 86.5078 % ||T1||/||T2|| : 0.3949 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 | | -0.249478 | | 3 3 | 1 1 | 34 | | 0.249478 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403188 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.403188 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.462819 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.462819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.073464 Printed all double excitations greater than 0.186019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4813 % Double Excitation Contribution : 89.5187 % ||T1||/||T2|| : 0.3422 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 | | -0.219512 | | 3 3 | 1 1 | 34 | | 0.219512 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.429762 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.429762 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.440721 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.440721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.064750 Printed all double excitations greater than 0.189229 -------------------------- 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 0.6168483926 16.7852986102 2 0.6668241166 18.1452072377 3 0.7180750928 19.5398172415 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.655014592374002 @@ 1 2 -108.605038868354328 @@ 1 3 -108.553787892178534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3476 % Double Excitation Contribution (+/-): 0.3410 % / 1.3115 % ||T1||/||T2|| : 7.7147 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 | | 0.966905 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.027446 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044508 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9503 % Double Excitation Contribution (+/-): 43.6809 % / 4.3687 % ||T1||/||T2|| : 1.0398 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 | | -0.465882 | | 3 3 | 1 1 | 34 | | -0.465882 | | 5 5 | 1 1 | 41 | | -0.199808 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.637250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.144153 Printed all double excitations greater than 0.138636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2077 % Double Excitation Contribution (+/-): 1.8766 % / 2.9157 % ||T1||/||T2|| : 4.4572 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 | | 0.339883 | | 2 2 | 1 1 | 27 | | -0.249891 | | 3 3 | 1 1 | 34 | | -0.249891 | | 5 5 | 1 1 | 41 | | -0.784641 | | 5 5 | 2 1 | 42 | | 0.247008 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047827 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047827 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.113304 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.072746 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.072746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043783 ******************************************************************************* -------------------------- 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 0.4496973849 12.2368883175 2 0.6141066180 16.7106911276 3 0.6457924720 17.5729070745 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.822165600115312 @@ 2 2 -108.657756366994263 @@ 2 3 -108.626070513003484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9055 % Double Excitation Contribution : 31.0945 % ||T1||/||T2|| : 1.4886 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 | | 0.817147 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.412443 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.170622 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.238408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.166019 Printed all double excitations greater than 0.111525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7046 % Double Excitation Contribution : 75.2954 % ||T1||/||T2|| : 0.5728 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 | | 0.478424 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.455963 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.252189 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.632045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.099408 Printed all double excitations greater than 0.173546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0197 % Double Excitation Contribution : 21.9803 % ||T1||/||T2|| : 1.8840 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 | | 0.877604 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.188281 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.348339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.176658 Printed all double excitations greater than 0.093766 ******************************************************************************* -------------------------- 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 0.3846287755 10.4662813882 2 0.5247611517 14.2794773169 3 0.5873868154 15.9836083141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.887234209474755 @@ 2 2 -108.747101833287630 @@ 2 3 -108.684476169555879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8015 % Double Excitation Contribution (+/-): 0.1783 % / 3.0201 % ||T1||/||T2|| : 5.5014 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 | | 0.969072 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049025 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.103977 | | 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.036946 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.038797 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.066600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4091 % Double Excitation Contribution (+/-): 14.0150 % / 81.5759 % ||T1||/||T2|| : 0.2148 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 | | -0.071821 | | 2 1 | 1 2 | 8 | | 0.170670 | | 2 1 | 2 2 | 9 | | -0.051359 | | 6 5 | 1 1 | 31 | | 0.056426 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.593187 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.360438 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.634401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.041996 Printed all double excitations greater than 0.195541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7043 % Double Excitation Contribution (+/-): 38.3890 % / 52.9067 % ||T1||/||T2|| : 0.3088 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 | | -0.077287 | | 6 5 | 1 1 | 31 | | 0.274614 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.600755 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.542336 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.439483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.059006 Printed all double excitations greater than 0.191098 ******************************************************************************* -------------------------- 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 0.4496973849 12.2368883175 2 0.6141066180 16.7106911276 3 0.6457924720 17.5729070745 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.822165600115298 @@ 3 2 -108.657756366994263 @@ 3 3 -108.626070513003484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9055 % Double Excitation Contribution : 31.0945 % ||T1||/||T2|| : 1.4886 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 | | 0.817147 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.170622 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.412443 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.238408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.166019 Printed all double excitations greater than 0.111525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7046 % Double Excitation Contribution : 75.2954 % ||T1||/||T2|| : 0.5728 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 | | 0.478424 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.455963 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.632045 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.252189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.099408 Printed all double excitations greater than 0.173546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0197 % Double Excitation Contribution : 21.9803 % ||T1||/||T2|| : 1.8840 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 | | 0.877604 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.188281 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.348339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.176658 Printed all double excitations greater than 0.093766 ******************************************************************************* -------------------------- 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 0.3846287755 10.4662813882 2 0.5247611517 14.2794773169 3 0.5873868154 15.9836083141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.887234209474755 @@ 3 2 -108.747101833287616 @@ 3 3 -108.684476169555879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8015 % Double Excitation Contribution (+/-): 0.1783 % / 3.0201 % ||T1||/||T2|| : 5.5014 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 | | 0.969072 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.103977 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049025 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.038797 | | 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.036946 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.066600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4091 % Double Excitation Contribution (+/-): 14.0150 % / 81.5759 % ||T1||/||T2|| : 0.2148 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 | | -0.071821 | | 3 1 | 1 2 | 8 | | 0.170670 | | 3 1 | 2 2 | 9 | | -0.051359 | | 7 5 | 1 1 | 31 | | 0.056426 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.593187 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.360438 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.634401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.041996 Printed all double excitations greater than 0.195541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7043 % Double Excitation Contribution (+/-): 38.3890 % / 52.9067 % ||T1||/||T2|| : 0.3088 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 | | -0.077287 | | 7 5 | 1 1 | 31 | | 0.274614 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.542336 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.600755 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.439483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.059006 Printed all double excitations greater than 0.191098 ******************************************************************************* -------------------------- 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 0.5409315580 14.7194964571 2 0.6198229091 16.8662393210 3 0.6241126950 16.9829703331 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.730931426930482 @@ 4 2 -108.652040075892586 @@ 4 3 -108.647750290000417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution : 99.9793 % ||T1||/||T2|| : 0.0144 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 | | 0.010167 | | 3 2 | 5 1 | 11 | | -0.010167 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488341 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488334 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488334 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.002876 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5989 % Double Excitation Contribution : 92.4011 % ||T1||/||T2|| : 0.2868 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 | | -0.187226 | | 3 2 | 1 1 | 7 | | -0.187226 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.649935 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.649935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.055132 Printed all double excitations greater than 0.192251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8349 % Double Excitation Contribution : 94.1651 % ||T1||/||T2|| : 0.2489 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 | | 0.163781 | | 3 2 | 1 1 | 7 | | 0.163781 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.649421 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.649421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.048311 Printed all double excitations greater than 0.194077 ******************************************************************************* -------------------------- 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 0.4772877812 12.9876611918 2 0.5359797935 14.5847520898 3 0.6282616788 17.0958699272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.794575203812400 @@ 4 2 -108.735883191463714 @@ 4 3 -108.643601306131202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4599 % Double Excitation Contribution (+/-): 0.0778 % / 99.4623 % ||T1||/||T2|| : 0.0680 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 | | -0.044915 | | 3 2 | 1 1 | 7 | | -0.044915 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492372 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476651 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492372 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.013563 Printed all double excitations greater than 0.199540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0039 % Double Excitation Contribution (+/-): 0.1928 % / 97.8034 % ||T1||/||T2|| : 0.1430 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 | | 0.095959 | | 3 2 | 1 1 | 7 | | -0.095959 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.502923 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.458945 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.502923 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.458945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.028312 Printed all double excitations greater than 0.197986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6219 % Double Excitation Contribution (+/-): 1.2720 % / 92.1061 % ||T1||/||T2|| : 0.2663 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 | | 0.173803 | | 3 2 | 1 1 | 7 | | -0.173803 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.832196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8677 Printed all single excitations greater than 0.051466 Printed all double excitations greater than 0.193265 ******************************************************************************* -------------------------- 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 0.2639548175 7.1825759531 2 0.4487233181 12.2103826126 3 0.6347568952 17.2726137539 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.007908167467818 @@ 5 2 -108.823139666874567 @@ 5 3 -108.637106089817181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9615 % Double Excitation Contribution : 4.0385 % ||T1||/||T2|| : 4.8746 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 | | 0.686181 | | 7 3 | 1 1 | 37 | | -0.686181 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.047500 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.046980 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.046980 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.047500 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.050762 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051582 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.050762 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.051582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2881 % Double Excitation Contribution : 3.7119 % ||T1||/||T2|| : 5.0932 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 | | -0.345827 | | 5 1 | 2 2 | 16 | | 0.326245 | | 6 2 | 1 1 | 29 | | 0.589138 | | 7 3 | 1 1 | 37 | | 0.589138 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051109 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8736 % Double Excitation Contribution : 6.1264 % ||T1||/||T2|| : 3.9144 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 | | 0.895457 | | 6 2 | 1 1 | 29 | | 0.201652 | | 7 3 | 1 1 | 37 | | 0.201652 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.054210 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.054727 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065245 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079332 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079332 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052186 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.050383 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052186 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.050383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049503 ******************************************************************************* -------------------------- 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 0.1451216593 3.9489612283 2 0.1985069578 5.4016490978 3 0.5412110931 14.7271029938 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.126741325672697 @@ 5 2 -109.073356027142424 @@ 5 3 -108.730651891841006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4145 % Double Excitation Contribution (+/-): 0.1641 % / 0.4214 % ||T1||/||T2|| : 13.0306 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 | | 0.692089 | | 7 3 | 1 1 | 37 | | 0.692089 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004411 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003207 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003207 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004411 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006046 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003343 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006046 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003343 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006226 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003622 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003156 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005041 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003453 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004292 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004204 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004903 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008723 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003453 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003156 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004292 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004204 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004903 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003261 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007777 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006226 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010754 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003994 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008896 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004129 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008723 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005041 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003622 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004130 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003439 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004130 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003439 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003440 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003451 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006296 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003654 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006116 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003414 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006116 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003743 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011283 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003071 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003574 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003921 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011283 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003921 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003404 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004577 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003317 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004118 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003249 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004425 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003943 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006538 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003253 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004047 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003252 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011744 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012513 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004150 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003456 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005310 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004198 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011744 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003253 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007952 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003252 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003784 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004560 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003440 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003451 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006296 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011283 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003249 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004425 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006116 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003414 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003743 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003921 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003654 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011283 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003071 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003574 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003921 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004577 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003317 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003404 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004118 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006116 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003253 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011744 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004047 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003943 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006538 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003253 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007952 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003252 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012513 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003456 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005310 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004198 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011744 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003252 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004150 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003784 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004560 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007777 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010754 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003994 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008896 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004129 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.0938 % / 0.5628 % ||T1||/||T2|| : 12.3002 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 | | -0.694814 | | 7 3 | 1 1 | 37 | | 0.694814 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004219 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003519 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003519 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004219 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006235 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006054 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003363 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006235 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006054 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003363 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.013692 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015381 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005602 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004011 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012363 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004834 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004209 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004158 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004982 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.008084 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003848 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003614 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004209 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004158 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004982 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003848 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003614 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003682 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.013692 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003734 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015381 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005602 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012363 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008084 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004834 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004011 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003799 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003799 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003548 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003469 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006185 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003665 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005747 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003453 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003476 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011522 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003608 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003996 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003695 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003661 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004309 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003446 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004074 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003584 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004354 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003383 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006382 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004058 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003918 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003271 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011602 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004978 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013009 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004206 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004814 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003421 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005566 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004392 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003491 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004147 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003552 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004510 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003548 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003469 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006185 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003695 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003584 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004354 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005747 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003453 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003476 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003665 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011522 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003608 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003996 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004309 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003446 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003661 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004074 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003491 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004147 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004058 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003383 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006382 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004814 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003918 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003271 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004978 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013009 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003421 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005566 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004392 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011602 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004206 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003552 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004510 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005151 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006319 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006147 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004862 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004826 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006963 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005151 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006319 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003682 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006147 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003734 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004862 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004826 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2995 % Double Excitation Contribution (+/-): 0.2567 % / 1.4438 % ||T1||/||T2|| : 7.6030 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 | | 0.887458 | | 5 1 | 2 2 | 16 | | -0.383179 | | 5 1 | 3 2 | 17 | | 0.201056 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.038941 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.038941 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035110 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.026081 ******************************************************************************* -------------------------- 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 0.2550410106 6.9400189294 2 0.5964937990 16.2314219445 3 0.7356138395 20.0170708172 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.016821974342548 @@ 6 2 -108.675369185929696 @@ 6 3 -108.536249145453326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2282 % Double Excitation Contribution : 5.7718 % ||T1||/||T2|| : 4.0405 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 | | 0.960111 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.058030 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.138061 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083753 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7445 % Double Excitation Contribution : 5.2555 % ||T1||/||T2|| : 4.2459 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 | | 0.895977 | | 5 2 | 2 1 | 18 | | -0.306639 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.098797 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.050874 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194674 Printed all double excitations greater than 0.045850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5342 % Double Excitation Contribution : 51.4658 % ||T1||/||T2|| : 0.9711 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 | | 0.148471 | | 6 1 | 1 1 | 1 | | -0.645621 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.519608 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181251 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.380735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.139333 Printed all double excitations greater than 0.143479 ******************************************************************************* -------------------------- 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 0.2100276020 5.7151417721 2 0.5519956373 15.0205653675 3 0.7188720351 19.5615031459 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.061835382991006 @@ 6 2 -108.719867347716061 @@ 6 3 -108.552990949832264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.2258 % / 1.0655 % ||T1||/||T2|| : 8.7432 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 | | 0.980700 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024111 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032028 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049541 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8914 % Double Excitation Contribution (+/-): 0.1482 % / 0.9604 % ||T1||/||T2|| : 9.4446 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 | | 0.873778 | | 5 2 | 2 1 | 18 | | -0.385758 | | 5 2 | 3 1 | 19 | | 0.229667 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037491 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1695 % Double Excitation Contribution (+/-): 5.9536 % / 44.8769 % ||T1||/||T2|| : 0.9835 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 | | -0.149056 | | 6 1 | 1 1 | 1 | | 0.651613 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.357285 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.230121 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.508021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.140242 Printed all double excitations greater than 0.142591 ******************************************************************************* -------------------------- 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 0.2550410106 6.9400189294 2 0.5964937990 16.2314219445 3 0.7356138395 20.0170708172 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.016821974342534 @@ 7 2 -108.675369185929696 @@ 7 3 -108.536249145453326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2282 % Double Excitation Contribution : 5.7718 % ||T1||/||T2|| : 4.0405 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 | | 0.960111 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.058030 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083753 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.138061 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7445 % Double Excitation Contribution : 5.2555 % ||T1||/||T2|| : 4.2459 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 | | 0.895977 | | 5 3 | 2 1 | 21 | | -0.306639 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.098797 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.050874 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.063021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194674 Printed all double excitations greater than 0.045850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5342 % Double Excitation Contribution : 51.4658 % ||T1||/||T2|| : 0.9711 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 | | 0.148471 | | 7 1 | 1 1 | 1 | | -0.645621 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181251 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.519608 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.380735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.139333 Printed all double excitations greater than 0.143479 ******************************************************************************* -------------------------- 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 0.2100276020 5.7151417721 2 0.5519956373 15.0205653675 3 0.7188720351 19.5615031459 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.061835382990992 @@ 7 2 -108.719867347716061 @@ 7 3 -108.552990949832264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7087 % Double Excitation Contribution (+/-): 0.2258 % / 1.0655 % ||T1||/||T2|| : 8.7432 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 | | 0.980700 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024111 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025503 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049541 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8914 % Double Excitation Contribution (+/-): 0.1482 % / 0.9604 % ||T1||/||T2|| : 9.4446 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 | | 0.873778 | | 5 3 | 2 1 | 21 | | -0.385758 | | 5 3 | 3 1 | 22 | | 0.229667 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037491 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1695 % Double Excitation Contribution (+/-): 5.9536 % / 44.8769 % ||T1||/||T2|| : 0.9835 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 | | -0.149056 | | 7 1 | 1 1 | 1 | | 0.651613 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.230121 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.357285 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.508021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.140242 Printed all double excitations greater than 0.142591 ******************************************************************************* -------------------------- 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 0.2438014560 6.6341750897 2 0.2639548248 7.1825761525 3 0.8738751790 23.7793532466 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.028061528987351 @@ 8 2 -109.007908160138456 @@ 8 3 -108.397987805994859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2195 % Double Excitation Contribution : 2.7805 % ||T1||/||T2|| : 5.9131 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 | | -0.689571 | | 7 2 | 1 1 | 7 | | 0.689571 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007772 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007772 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011542 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011565 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011542 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011565 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012567 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.028727 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018337 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007789 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009354 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022983 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024429 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009367 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009354 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014083 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014781 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012816 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012816 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014781 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012567 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022983 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024429 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009367 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009354 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.028727 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018337 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007789 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009354 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014083 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007186 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007186 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006815 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007277 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012162 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022658 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011840 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007243 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007796 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022658 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007796 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007981 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006925 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008350 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011840 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010072 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010072 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009846 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009846 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006717 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023759 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006717 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023759 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007179 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009544 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006815 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007277 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012162 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011840 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011840 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007243 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022658 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007796 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022658 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007796 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007981 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006925 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008350 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006717 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006717 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010072 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009846 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010072 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009846 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023759 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023759 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007179 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009544 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012567 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.009815 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021361 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009354 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016467 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.015559 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.015269 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009354 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018432 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007558 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014083 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008331 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009876 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009739 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012567 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.015559 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.015269 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009354 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.009814 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021361 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009354 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007558 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014083 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008331 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009876 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009739 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018432 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.006670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9615 % Double Excitation Contribution : 4.0385 % ||T1||/||T2|| : 4.8746 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 | | 0.686181 | | 7 2 | 1 1 | 7 | | 0.686181 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050763 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051581 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050763 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8978 % Double Excitation Contribution : 15.1022 % ||T1||/||T2|| : 2.3710 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 | | 0.644040 | | 7 2 | 2 1 | 8 | | 0.644006 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.086889 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.113208 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.113204 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.086893 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.080917 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.080914 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.104790 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.121193 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.121197 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.104794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.184280 Printed all double excitations greater than 0.077723 ******************************************************************************* -------------------------- 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 0.1985068332 5.4016457055 2 0.2343402198 6.3767217570 3 0.7761671541 21.1205826411 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.073356151804418 @@ 8 2 -109.037522765161398 @@ 8 3 -108.495695830877978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.0938 % / 0.5628 % ||T1||/||T2|| : 12.3001 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 | | 0.694814 | | 7 2 | 1 1 | 7 | | 0.694813 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004219 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004219 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003519 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003519 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006234 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006054 | | 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003363 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006234 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006054 | | 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003363 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008307 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007696 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013473 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009646 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003958 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003983 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006892 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006892 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003983 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.003681 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013473 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003733 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009646 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003958 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008307 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007696 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003799 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003799 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003547 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003469 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006185 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011523 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003586 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004355 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003452 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003477 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003996 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003665 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003695 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003608 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003661 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004307 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003446 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004076 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005746 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003383 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006383 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004059 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004978 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004815 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013007 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004206 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003422 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005564 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003491 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011603 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004147 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004826 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004392 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003918 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003271 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003552 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004510 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003547 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003469 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006185 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003665 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003452 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005746 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003477 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003695 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003608 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011523 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003996 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004307 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003446 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003661 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004076 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003586 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004355 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004059 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003383 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006383 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003491 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004978 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004815 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003918 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013007 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003422 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005564 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004392 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004147 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004826 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011603 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003271 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004206 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003552 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004510 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005151 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006320 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007038 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005146 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.006363 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006385 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008705 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004012 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006964 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004210 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004158 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004983 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004835 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005151 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006320 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.003681 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.006363 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003733 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006385 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007038 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004012 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006964 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004210 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004158 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004983 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004835 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008705 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9430 % Double Excitation Contribution (+/-): 0.1139 % / 0.9432 % ||T1||/||T2|| : 9.6749 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 | | 0.695439 | | 7 2 | 1 1 | 7 | | -0.695439 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025355 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025899 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025355 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2644 % Double Excitation Contribution (+/-): 0.5841 % / 96.1515 % ||T1||/||T2|| : 0.1837 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 | | 0.085681 | | 8 1 | 1 2 | 4 | | -0.147245 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.676077 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.676077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.036135 Printed all double excitations greater than 0.196709 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 : -109.2718629849685641 Iter. 1: Coupled cluster CC3 energy : -109.3087028338492388 Iter. 2: Coupled cluster CC3 energy : -109.3019323438953592 Iter. 3: Coupled cluster CC3 energy : -109.3031480344367736 Iter. 4: Coupled cluster CC3 energy : -109.3033477272852707 Iter. 5: Coupled cluster CC3 energy : -109.3034116685758477 Iter. 6: Coupled cluster CC3 energy : -109.3034501837564960 Iter. 7: Coupled cluster CC3 energy : -109.3034634179173565 Iter. 8: Coupled cluster CC3 energy : -109.3034658007163245 Iter. 9: Coupled cluster CC3 energy : -109.3034663070493338 Iter. 10: Coupled cluster CC3 energy : -109.3034663278485112 Iter. 11: Coupled cluster CC3 energy : -109.3034664491745502 Iter. 12: Coupled cluster CC3 energy : -109.3034664529695164 CC3 energy converged to within 0.10D-07 is -109.303466452970 Final 2-norm of the CC vector function: 2.08000230D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507009201 Total RSTAR energy: -109.2718629850 Total CC3 energy: -109.3034664530 +--------------------------------------------+ ! 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= 0.624113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946008231 10.7376346061 2 0.5227639693 14.2251312208 3 0.5409247179 14.7193103284 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.908865629900063 @@ 1 2 -108.780702483631870 @@ 1 3 -108.762541735034674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8739 % Double Excitation Contribution : 99.1261 % ||T1||/||T2|| : 0.0939 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 | | -0.025589 | | 2 2 | 1 1 | 27 | | 0.055603 | | 2 2 | 2 1 | 28 | | -0.022280 | | 3 3 | 1 1 | 34 | | 0.055603 | | 3 3 | 2 1 | 35 | | -0.022280 | | 5 5 | 1 1 | 41 | | -0.022571 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371461 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371461 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.772194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.018697 Printed all double excitations greater than 0.199124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3881 % Double Excitation Contribution : 99.6119 % ||T1||/||T2|| : 0.0624 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 | | 0.034146 | | 2 2 | 1 1 | 27 | | -0.031593 | | 2 2 | 2 1 | 28 | | 0.014069 | | 3 3 | 1 1 | 34 | | 0.031593 | | 3 3 | 2 1 | 35 | | -0.014069 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.411458 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.411458 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.503340 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.503340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.012459 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6886 % Double Excitation Contribution : 97.3114 % ||T1||/||T2|| : 0.1662 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 | | -0.105853 | | 2 2 | 2 1 | 28 | | 0.038531 | | 3 3 | 1 1 | 34 | | 0.105853 | | 3 3 | 2 1 | 35 | | -0.038531 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.281314 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281314 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.335778 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.335778 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.490629 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.490629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.032794 Printed all double excitations greater than 0.197293 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= 0.540925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397086 10.805262 2 0.526462 14.325768 3 0.543481 14.788880 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= 0.543481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397015 10.803324 2 0.526354 14.322828 3 0.543408 14.786885 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.760058397165253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8845 % Double Excitation Contribution : 99.1155 % ||T1||/||T2|| : 0.0945 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 | | -0.025344 | | 2 2 | 1 1 | 27 | | 0.055976 | | 2 2 | 2 1 | 28 | | -0.022400 | | 3 3 | 1 1 | 34 | | 0.055976 | | 3 3 | 2 1 | 35 | | -0.022400 | | 5 5 | 1 1 | 41 | | -0.022944 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371604 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371604 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.018809 Printed all double excitations greater than 0.199114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3872 % Double Excitation Contribution : 99.6128 % ||T1||/||T2|| : 0.0623 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 | | 0.033357 | | 2 2 | 1 1 | 27 | | -0.032040 | | 2 2 | 2 1 | 28 | | 0.013964 | | 3 3 | 1 1 | 34 | | 0.032040 | | 3 3 | 2 1 | 35 | | -0.013964 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.398388 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.398388 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.514187 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.514187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.012446 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9629 % Double Excitation Contribution : 97.0371 % ||T1||/||T2|| : 0.1747 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 | | -0.111458 | | 2 2 | 2 1 | 28 | | 0.040124 | | 3 3 | 1 1 | 34 | | 0.111458 | | 3 3 | 2 1 | 35 | | -0.040124 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.293674 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.293674 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.337336 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.337336 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.480567 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.480567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.034426 Printed all double excitations greater than 0.197015 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= 0.526354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397507 10.816715 2 0.527081 14.342594 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= 0.527081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397487 10.816170 2 0.527050 14.341766 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.776416234542282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8857 % Double Excitation Contribution : 99.1143 % ||T1||/||T2|| : 0.0945 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 | | -0.025322 | | 2 2 | 1 1 | 27 | | 0.056021 | | 2 2 | 2 1 | 28 | | -0.022427 | | 3 3 | 1 1 | 34 | | 0.056021 | | 3 3 | 2 1 | 35 | | -0.022427 | | 5 5 | 1 1 | 41 | | -0.022963 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371620 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371620 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.018823 Printed all double excitations greater than 0.199112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3885 % Double Excitation Contribution : 99.6115 % ||T1||/||T2|| : 0.0625 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 | | 0.033207 | | 2 2 | 1 1 | 27 | | -0.032218 | | 2 2 | 2 1 | 28 | | 0.013982 | | 3 3 | 1 1 | 34 | | 0.032218 | | 3 3 | 2 1 | 35 | | -0.013982 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.395907 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.395907 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.516061 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.516061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.012466 Printed all double excitations greater than 0.199611 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401070 10.913683 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400977 10.911148 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.902489141915638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9010 % Double Excitation Contribution : 99.0990 % ||T1||/||T2|| : 0.0954 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 | | -0.024964 | | 2 2 | 1 1 | 27 | | 0.056552 | | 2 2 | 2 1 | 28 | | -0.022595 | | 3 3 | 1 1 | 34 | | 0.056552 | | 3 3 | 2 1 | 35 | | -0.022595 | | 5 5 | 1 1 | 41 | | -0.023509 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371806 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371806 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.018984 Printed all double excitations greater than 0.199097 -------------------------- 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= 0.718075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5674950139 15.4423248592 2 0.6069774835 16.5166975116 3 0.6985859394 19.0094903999 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.735971439114437 @@ 1 2 -108.696488969424053 @@ 1 3 -108.604880513600307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9154 % Double Excitation Contribution (+/-): 85.2111 % / 7.8734 % ||T1||/||T2|| : 0.2726 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 | | -0.156469 | | 2 2 | 2 1 | 28 | | 0.063924 | | 3 3 | 1 1 | 34 | | -0.156469 | | 3 3 | 2 1 | 35 | | 0.063924 | | 5 5 | 1 1 | 41 | | -0.077386 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.885327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.052594 Printed all double excitations greater than 0.192961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8168 % Double Excitation Contribution (+/-): 0.4152 % / 1.7680 % ||T1||/||T2|| : 6.6935 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 | | 0.965049 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029667 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029667 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030958 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050841 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0819 % Double Excitation Contribution (+/-): 0.8474 % / 10.0706 % ||T1||/||T2|| : 2.8564 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 | | 0.294066 | | 2 2 | 1 1 | 27 | | -0.281387 | | 3 3 | 1 1 | 34 | | -0.281387 | | 5 5 | 1 1 | 41 | | -0.742723 | | 5 5 | 2 1 | 42 | | 0.241523 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.078944 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.078944 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.171580 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.072202 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.171580 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.072202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.188766 Printed all double excitations greater than 0.066085 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= 0.698586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568298 15.464174 2 0.607085 16.519622 3 0.698834 19.016240 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= 0.698834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568289 15.463928 2 0.607084 16.519608 3 0.698833 19.016224 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.604633073792087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0588 % Double Excitation Contribution (+/-): 85.0816 % / 7.8597 % ||T1||/||T2|| : 0.2756 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 | | -0.158542 | | 2 2 | 2 1 | 28 | | 0.064113 | | 3 3 | 1 1 | 34 | | -0.158542 | | 3 3 | 2 1 | 35 | | 0.064113 | | 5 5 | 1 1 | 41 | | -0.077638 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.884654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.053137 Printed all double excitations greater than 0.192812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8207 % Double Excitation Contribution (+/-): 0.4145 % / 1.7649 % ||T1||/||T2|| : 6.6997 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 | | 0.965099 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029645 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029645 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030927 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050794 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2119 % Double Excitation Contribution (+/-): 0.8483 % / 9.9398 % ||T1||/||T2|| : 2.8757 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 | | 0.294350 | | 2 2 | 1 1 | 27 | | -0.281750 | | 3 3 | 1 1 | 34 | | -0.281750 | | 5 5 | 1 1 | 41 | | -0.743175 | | 5 5 | 2 1 | 42 | | 0.241639 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.078617 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.078617 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.170184 | | 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.071706 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.170184 | | 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.071706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.188904 Printed all double excitations greater than 0.065691 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= 0.607084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571905 15.562328 2 0.607609 16.533876 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= 0.607609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571888 15.561866 2 0.607608 16.533846 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 -108.695858756951353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7326 % Double Excitation Contribution (+/-): 84.4758 % / 7.7916 % ||T1||/||T2|| : 0.2895 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 | | -0.167963 | | 2 2 | 2 1 | 28 | | 0.064999 | | 3 3 | 1 1 | 34 | | -0.167963 | | 3 3 | 2 1 | 35 | | 0.064999 | | 5 5 | 1 1 | 41 | | -0.078831 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.881521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.055615 Printed all double excitations greater than 0.192112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution (+/-): 0.4110 % / 1.7440 % ||T1||/||T2|| : 6.7382 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 | | 0.965340 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029418 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029418 | | 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030823 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050519 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573227 15.598309 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573185 15.597166 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.730281149528153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9877 % Double Excitation Contribution (+/-): 84.2452 % / 7.7671 % ||T1||/||T2|| : 0.2946 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 | | -0.171378 | | 2 2 | 2 1 | 28 | | 0.065305 | | 3 3 | 1 1 | 34 | | -0.171378 | | 3 3 | 2 1 | 35 | | 0.065305 | | 5 5 | 1 1 | 41 | | -0.079229 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.880318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.056525 Printed all double excitations greater than 0.191846 ******************************************************************************* -------------------------- 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= 0.645792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056849512 11.0392490766 2 0.5283368575 14.3767772219 3 0.5593973506 15.2219762335 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.897781501721923 @@ 2 2 -108.775129595461394 @@ 2 3 -108.744069102357429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0310 % Double Excitation Contribution : 61.9690 % ||T1||/||T2|| : 0.7834 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 | | 0.604250 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.584644 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.219072 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.413153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.123339 Printed all double excitations greater than 0.157441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3239 % Double Excitation Contribution : 60.6761 % ||T1||/||T2|| : 0.8050 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 | | 0.617683 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.497447 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.534853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.125418 Printed all double excitations greater than 0.155790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7997 % Double Excitation Contribution : 83.2003 % ||T1||/||T2|| : 0.4494 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 | | -0.094913 | | 6 5 | 1 1 | 31 | | 0.388318 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.449782 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.271934 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.706035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.081975 Printed all double excitations greater than 0.182428 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= 0.559397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407969 11.101413 2 0.530977 14.448613 3 0.562538 15.307447 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= 0.562538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407888 11.099210 2 0.530889 14.446223 3 0.562431 15.304520 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= 0.562431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407892 11.099296 2 0.530891 14.446280 3 0.562434 15.304614 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.741032231965093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1594 % Double Excitation Contribution : 60.8406 % ||T1||/||T2|| : 0.8023 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 | | 0.613303 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.579545 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217591 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.407579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.125155 Printed all double excitations greater than 0.156001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6476 % Double Excitation Contribution : 60.3524 % ||T1||/||T2|| : 0.8105 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 | | 0.620365 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.484663 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.541336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.125933 Printed all double excitations greater than 0.155374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0382 % Double Excitation Contribution : 83.9618 % ||T1||/||T2|| : 0.4371 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 | | -0.099442 | | 6 5 | 1 1 | 31 | | 0.377211 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.454371 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.266278 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.710922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.080095 Printed all double excitations greater than 0.183261 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= 0.530891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408680 11.120754 2 0.531814 14.471399 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= 0.531814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408655 11.120059 2 0.531796 14.470896 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.771670776304916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5553 % Double Excitation Contribution : 60.4447 % ||T1||/||T2|| : 0.8090 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 | | 0.616447 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.577721 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217078 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.405637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.125786 Printed all double excitations greater than 0.155492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7435 % Double Excitation Contribution : 60.2565 % ||T1||/||T2|| : 0.8121 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 | | 0.621162 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.480108 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.543530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.126085 Printed all double excitations greater than 0.155250 Vector nr. 7 of symmetry 2 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 0.411515 11.197882 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411454 11.196240 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.892012181249783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0220 % Double Excitation Contribution : 58.9780 % ||T1||/||T2|| : 0.8340 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 | | 0.627963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.570988 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215209 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.398212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.128097 Printed all double excitations greater than 0.153594 ******************************************************************************* -------------------------- 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= 0.587387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3744531786 10.1893893121 2 0.4223723021 11.4933349915 3 0.4756737693 12.9437416960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.929013274348790 @@ 2 2 -108.881094150890902 @@ 2 3 -108.827792683632907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6522 % Double Excitation Contribution (+/-): 0.1598 % / 8.1880 % ||T1||/||T2|| : 3.3135 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 | | 0.943030 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.183676 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.172760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7310 % Double Excitation Contribution (+/-): 19.4540 % / 75.8150 % ||T1||/||T2|| : 0.2228 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 | | 0.116823 | | 6 5 | 1 1 | 31 | | 0.164678 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601333 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.427102 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.563525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.043502 Printed all double excitations greater than 0.195212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1445 % Double Excitation Contribution (+/-): 29.7620 % / 39.0935 % ||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 | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.547284 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.531247 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.405364 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.438321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.111615 Printed all double excitations greater than 0.165958 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= 0.475674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375547 10.219144 2 0.426785 11.613413 3 0.480284 13.069193 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= 0.480284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375524 10.218515 2 0.426610 11.608638 3 0.480102 13.064227 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= 0.480102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375524 10.218533 2 0.426616 11.608821 3 0.480109 13.064421 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.823357811068178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1461 % Double Excitation Contribution (+/-): 0.1608 % / 7.6931 % ||T1||/||T2|| : 3.4253 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 | | 0.945592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.178374 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.164419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5220 % Double Excitation Contribution (+/-): 18.9782 % / 76.4998 % ||T1||/||T2|| : 0.2176 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 | | 0.119124 | | 6 5 | 1 1 | 31 | | 0.156423 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601181 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.421708 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.571670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.042530 Printed all double excitations greater than 0.195426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0318 % Double Excitation Contribution (+/-): 30.6069 % / 40.3613 % ||T1||/||T2|| : 0.6396 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 | | 0.528288 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.538614 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.418189 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.441150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.107762 Printed all double excitations greater than 0.168485 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= 0.426616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375987 10.231117 2 0.428601 11.662840 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= 0.428601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375986 10.231111 2 0.428532 11.660944 Converged root to diff. 0.000070 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.874934629696796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3554 % Double Excitation Contribution (+/-): 0.1617 % / 7.4829 % ||T1||/||T2|| : 3.4758 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 | | 0.946673 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.176028 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.160784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192203 Printed all double excitations greater than 0.055298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4447 % Double Excitation Contribution (+/-): 18.7679 % / 76.7874 % ||T1||/||T2|| : 0.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.120138 | | 6 5 | 1 1 | 31 | | 0.153079 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601094 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.419298 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.575066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.042165 Printed all double excitations greater than 0.195505 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376420 10.242922 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376421 10.242924 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.927045897938271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5396 % Double Excitation Contribution (+/-): 0.1630 % / 7.2975 % ||T1||/||T2|| : 3.5219 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 | | 0.947626 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.173842 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.157656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054628 ******************************************************************************* -------------------------- 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= 0.645792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056849512 11.0392490766 2 0.5283368575 14.3767772219 3 0.5593973506 15.2219762335 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.897781501721923 @@ 3 2 -108.775129595461394 @@ 3 3 -108.744069102357429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0310 % Double Excitation Contribution : 61.9690 % ||T1||/||T2|| : 0.7834 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 | | 0.604250 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.219072 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.584644 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.413153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.123339 Printed all double excitations greater than 0.157441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3239 % Double Excitation Contribution : 60.6761 % ||T1||/||T2|| : 0.8050 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 | | 0.617683 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.534853 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.497447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.125418 Printed all double excitations greater than 0.155790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7997 % Double Excitation Contribution : 83.2003 % ||T1||/||T2|| : 0.4494 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 | | -0.094913 | | 7 5 | 1 1 | 31 | | 0.388318 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.271934 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.449782 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.706035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.081975 Printed all double excitations greater than 0.182428 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= 0.559397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407969 11.101413 2 0.530977 14.448613 3 0.562538 15.307447 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= 0.562538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407888 11.099210 2 0.530889 14.446223 3 0.562431 15.304520 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= 0.562431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407892 11.099296 2 0.530891 14.446280 3 0.562434 15.304614 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.741032231965079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1594 % Double Excitation Contribution : 60.8406 % ||T1||/||T2|| : 0.8023 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 | | 0.613303 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217591 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.579545 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.407579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.125155 Printed all double excitations greater than 0.156001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6476 % Double Excitation Contribution : 60.3524 % ||T1||/||T2|| : 0.8105 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 | | 0.620365 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.541336 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.484663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.125933 Printed all double excitations greater than 0.155374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0382 % Double Excitation Contribution : 83.9618 % ||T1||/||T2|| : 0.4371 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 | | -0.099442 | | 7 5 | 1 1 | 31 | | 0.377211 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.266278 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.454371 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.710922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.080095 Printed all double excitations greater than 0.183261 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= 0.530891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408680 11.120754 2 0.531814 14.471399 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= 0.531814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408655 11.120059 2 0.531796 14.470896 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.771670776304930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5553 % Double Excitation Contribution : 60.4447 % ||T1||/||T2|| : 0.8090 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 | | 0.616447 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217078 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.577721 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.405637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.125786 Printed all double excitations greater than 0.155492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7435 % Double Excitation Contribution : 60.2565 % ||T1||/||T2|| : 0.8121 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 | | 0.621162 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.543530 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.480108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.126085 Printed all double excitations greater than 0.155250 Vector nr. 13 of symmetry 3 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 0.411515 11.197882 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411454 11.196240 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.892012181249783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0220 % Double Excitation Contribution : 58.9780 % ||T1||/||T2|| : 0.8340 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 | | 0.627963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215209 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.570988 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.398212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.128097 Printed all double excitations greater than 0.153594 ******************************************************************************* -------------------------- 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= 0.587387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3744531786 10.1893893121 2 0.4223723021 11.4933349915 3 0.4756737693 12.9437416960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.929013274348790 @@ 3 2 -108.881094150890902 @@ 3 3 -108.827792683632921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6522 % Double Excitation Contribution (+/-): 0.1598 % / 8.1880 % ||T1||/||T2|| : 3.3135 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 | | 0.943030 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.183676 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.172760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7310 % Double Excitation Contribution (+/-): 19.4540 % / 75.8150 % ||T1||/||T2|| : 0.2228 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 | | 0.116823 | | 7 5 | 1 1 | 31 | | 0.164678 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601333 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.427102 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.563525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.043502 Printed all double excitations greater than 0.195212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1445 % Double Excitation Contribution (+/-): 29.7620 % / 39.0935 % ||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 | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.547284 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.405364 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.531247 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.438321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.111615 Printed all double excitations greater than 0.165958 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= 0.475674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375547 10.219144 2 0.426785 11.613413 3 0.480284 13.069193 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= 0.480284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375524 10.218515 2 0.426610 11.608638 3 0.480102 13.064227 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= 0.480102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375524 10.218533 2 0.426616 11.608821 3 0.480109 13.064421 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.823357811068178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1461 % Double Excitation Contribution (+/-): 0.1608 % / 7.6931 % ||T1||/||T2|| : 3.4253 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 | | 0.945592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.178374 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.164419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5220 % Double Excitation Contribution (+/-): 18.9782 % / 76.4998 % ||T1||/||T2|| : 0.2176 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 | | 0.119124 | | 7 5 | 1 1 | 31 | | 0.156423 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601181 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.421708 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.571670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.042530 Printed all double excitations greater than 0.195426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0318 % Double Excitation Contribution (+/-): 30.6069 % / 40.3613 % ||T1||/||T2|| : 0.6396 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 | | 0.528288 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.418189 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.538614 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.441150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.107762 Printed all double excitations greater than 0.168485 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= 0.426616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375987 10.231117 2 0.428601 11.662840 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= 0.428601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375986 10.231111 2 0.428532 11.660944 Converged root to diff. 0.000070 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.874934629696796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3554 % Double Excitation Contribution (+/-): 0.1617 % / 7.4829 % ||T1||/||T2|| : 3.4758 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 | | 0.946673 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.176028 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.160784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192203 Printed all double excitations greater than 0.055298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4447 % Double Excitation Contribution (+/-): 18.7679 % / 76.7874 % ||T1||/||T2|| : 0.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.120138 | | 7 5 | 1 1 | 31 | | 0.153079 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601094 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.419298 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.575066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.042165 Printed all double excitations greater than 0.195505 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376420 10.242922 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376421 10.242924 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.927045897938271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5396 % Double Excitation Contribution (+/-): 0.1630 % / 7.2975 % ||T1||/||T2|| : 3.5219 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 | | 0.947626 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.173842 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.157656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054628 ******************************************************************************* -------------------------- 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= 0.624113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4651006625 12.6560328237 2 0.5227641052 14.2251349169 3 0.5409239558 14.7192895898 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.838365790464422 @@ 4 2 -108.780702347802432 @@ 4 3 -108.762542497162244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0194 % Double Excitation Contribution : 99.9806 % ||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 | | 0.009859 | | 3 2 | 5 1 | 11 | | -0.009859 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488391 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488391 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488391 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.002789 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2026 % Double Excitation Contribution : 99.7974 % ||T1||/||T2|| : 0.0451 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 | | 0.022826 | | 2 3 | 2 1 | 15 | | -0.010165 | | 3 2 | 1 1 | 7 | | 0.022826 | | 3 2 | 2 1 | 8 | | -0.010165 | | 4 1 | 1 2 | 4 | | 0.024671 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.594555 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.231149 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.496116 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.231149 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.496116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.009002 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4232 % Double Excitation Contribution : 98.5768 % ||T1||/||T2|| : 0.1202 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 | | -0.077015 | | 2 3 | 2 1 | 15 | | 0.028034 | | 3 2 | 1 1 | 7 | | -0.077015 | | 3 2 | 2 1 | 8 | | 0.028034 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.488625 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.561647 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.561647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.023860 Printed all double excitations greater than 0.198572 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= 0.540924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467337 12.716877 2 0.526462 14.325763 3 0.543481 14.788872 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= 0.543481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467269 12.715049 2 0.526353 14.322805 3 0.543404 14.786778 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.760062348876247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 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 | | 0.009872 | | 3 2 | 5 1 | 11 | | -0.009872 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488356 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488356 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488356 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.002792 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2022 % Double Excitation Contribution : 99.7978 % ||T1||/||T2|| : 0.0450 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 | | 0.023153 | | 2 3 | 2 1 | 15 | | -0.010091 | | 3 2 | 1 1 | 7 | | 0.023153 | | 3 2 | 2 1 | 8 | | -0.010091 | | 4 1 | 1 2 | 4 | | 0.024103 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.575706 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.240025 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.502932 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.240025 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.502932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.008993 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5718 % Double Excitation Contribution : 98.4282 % ||T1||/||T2|| : 0.1264 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 | | -0.081179 | | 2 3 | 2 1 | 15 | | 0.029228 | | 3 2 | 1 1 | 7 | | -0.081179 | | 3 2 | 2 1 | 8 | | 0.029228 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.491389 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.563947 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.563947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.025074 Printed all double excitations greater than 0.198422 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= 0.526353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467716 12.727208 2 0.527080 14.342564 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= 0.527080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467697 12.726694 2 0.527049 14.341738 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.776417279930953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 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 | | 0.009869 | | 3 2 | 5 1 | 11 | | -0.009869 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488350 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488350 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488350 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.002791 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2032 % Double Excitation Contribution : 99.7968 % ||T1||/||T2|| : 0.0451 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 | | 0.023314 | | 2 3 | 2 1 | 15 | | -0.010109 | | 3 2 | 1 1 | 7 | | 0.023314 | | 3 2 | 2 1 | 8 | | -0.010109 | | 4 1 | 1 2 | 4 | | 0.023999 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.572158 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.241314 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.504321 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.241314 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.504321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.009016 Printed all double excitations greater than 0.199797 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469210 12.767844 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.469210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.469172 12.766812 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.834294746396822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 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 | | 0.009879 | | 3 2 | 5 1 | 11 | | -0.009879 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488325 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488325 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488325 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002794 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- 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= 0.628262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3969391399 10.8012634445 2 0.4488775067 12.2145782983 3 0.5147629832 14.0074133139 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.906527313043426 @@ 4 2 -108.854588946258019 @@ 4 3 -108.788703469731928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3182 % Double Excitation Contribution (+/-): 0.0698 % / 99.6120 % ||T1||/||T2|| : 0.0565 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 | | -0.036819 | | 3 2 | 1 1 | 7 | | -0.036819 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489117 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480755 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489117 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.011282 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9820 % Double Excitation Contribution (+/-): 0.2044 % / 98.8136 % ||T1||/||T2|| : 0.0996 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 | | 0.066644 | | 3 2 | 1 1 | 7 | | -0.066644 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473641 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480854 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473641 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.480854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.019819 Printed all double excitations greater than 0.199016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6697 % Double Excitation Contribution (+/-): 0.6797 % / 98.6506 % ||T1||/||T2|| : 0.0821 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 | | 0.052327 | | 2 3 | 2 1 | 15 | | -0.023394 | | 3 2 | 1 1 | 7 | | -0.052327 | | 3 2 | 2 1 | 8 | | 0.023394 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.204845 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.907193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.016367 Printed all double excitations greater than 0.199329 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= 0.514763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400193 10.889794 2 0.452796 12.321207 3 0.519812 14.144816 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= 0.519812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400053 10.885989 2 0.452630 12.316678 3 0.519598 14.138990 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= 0.519598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400059 10.886151 2 0.452637 12.316869 3 0.519607 14.139237 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 -108.783859044314596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3214 % Double Excitation Contribution (+/-): 0.0698 % / 99.6087 % ||T1||/||T2|| : 0.0568 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 | | -0.037027 | | 3 2 | 1 1 | 7 | | -0.037027 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489131 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480622 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489131 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.011339 Printed all double excitations greater than 0.199678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0134 % Double Excitation Contribution (+/-): 0.2014 % / 98.7852 % ||T1||/||T2|| : 0.1012 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 | | 0.067696 | | 3 2 | 1 1 | 7 | | -0.067696 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476151 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479946 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476151 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.479946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.020133 Printed all double excitations greater than 0.198984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7089 % Double Excitation Contribution (+/-): 0.6951 % / 98.5960 % ||T1||/||T2|| : 0.0845 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 | | 0.054021 | | 2 3 | 2 1 | 15 | | -0.023692 | | 3 2 | 1 1 | 7 | | -0.054021 | | 3 2 | 2 1 | 8 | | 0.023692 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.206383 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.908160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.016839 Printed all double excitations greater than 0.199290 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= 0.452637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401875 10.935562 2 0.454790 12.375461 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= 0.454790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401817 10.934004 2 0.454723 12.373655 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.848742981441063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3232 % Double Excitation Contribution (+/-): 0.0698 % / 99.6070 % ||T1||/||T2|| : 0.0569 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 | | -0.037136 | | 3 2 | 1 1 | 7 | | -0.037136 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489152 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480544 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489152 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.011370 Printed all double excitations greater than 0.199677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0323 % Double Excitation Contribution (+/-): 0.1999 % / 98.7678 % ||T1||/||T2|| : 0.1021 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 | | 0.068324 | | 3 2 | 1 1 | 7 | | -0.068324 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.477520 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479344 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.477520 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.479344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.020320 Printed all double excitations greater than 0.198965 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403202 10.971687 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403166 10.970717 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.900300026860364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3248 % Double Excitation Contribution (+/-): 0.0698 % / 99.6054 % ||T1||/||T2|| : 0.0571 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 | | -0.037238 | | 3 2 | 1 1 | 7 | | -0.037238 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489180 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480469 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489180 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.011398 Printed all double excitations greater than 0.199675 ******************************************************************************* -------------------------- 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= 0.634757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2488507303 6.7715728337 2 0.3896552049 10.6030574890 3 0.6158894108 16.7592033894 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.054615722647071 @@ 5 2 -108.913811248105148 @@ 5 3 -108.687577042121262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8421 % Double Excitation Contribution : 4.1579 % ||T1||/||T2|| : 4.8011 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 | | 0.687282 | | 7 3 | 1 1 | 37 | | -0.687282 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062239 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058798 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.062239 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3738 % Double Excitation Contribution : 3.6262 % ||T1||/||T2|| : 5.1553 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 | | -0.232582 | | 5 1 | 2 2 | 16 | | 0.265610 | | 6 2 | 1 1 | 29 | | 0.634407 | | 7 3 | 1 1 | 37 | | 0.634407 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058142 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196340 Printed all double excitations greater than 0.038085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9944 % Double Excitation Contribution : 8.0056 % ||T1||/||T2|| : 3.3899 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 | | 0.911518 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.062009 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.060321 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.072988 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.093517 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.093517 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067992 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.060588 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067992 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.060588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.191827 Printed all double excitations greater than 0.056588 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= 0.615889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249199 6.781048 2 0.390657 10.630312 3 0.616073 16.764212 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= 0.616073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249196 6.780961 2 0.390648 10.630072 3 0.616072 16.764170 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.687394534268975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8429 % Double Excitation Contribution : 4.1571 % ||T1||/||T2|| : 4.8016 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 | | 0.687272 | | 7 3 | 1 1 | 37 | | -0.687272 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062140 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058738 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.062140 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195799 Printed all double excitations greater than 0.040778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3692 % Double Excitation Contribution : 3.6308 % ||T1||/||T2|| : 5.1519 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 | | -0.233948 | | 5 1 | 2 2 | 16 | | 0.266390 | | 6 2 | 1 1 | 29 | | 0.633932 | | 7 3 | 1 1 | 37 | | 0.633932 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058115 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0121 % Double Excitation Contribution : 7.9879 % ||T1||/||T2|| : 3.3939 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 | | 0.911402 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.061945 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.060288 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.072952 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.093379 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.093379 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067806 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.060515 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067806 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.060515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.191846 Printed all double excitations greater than 0.056526 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= 0.390648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252820 6.879574 2 0.400570 10.900054 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= 0.400570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252679 6.875742 2 0.400198 10.889952 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= 0.400198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252684 6.875881 2 0.400211 10.890300 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.903255270030229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8551 % Double Excitation Contribution : 4.1449 % ||T1||/||T2|| : 4.8089 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 | | 0.687191 | | 7 3 | 1 1 | 37 | | -0.687191 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060911 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058202 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060911 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3246 % Double Excitation Contribution : 3.6754 % ||T1||/||T2|| : 5.1194 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 | | -0.247572 | | 5 1 | 2 2 | 16 | | 0.274053 | | 6 2 | 1 1 | 29 | | 0.629118 | | 7 3 | 1 1 | 37 | | 0.629118 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.057762 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.057762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038342 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254653 6.929452 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254629 6.928813 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.048837259990293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8634 % Double Excitation Contribution : 4.1366 % ||T1||/||T2|| : 4.8140 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 | | 0.687153 | | 7 3 | 1 1 | 37 | | -0.687153 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040784 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040784 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060229 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.057876 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060229 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.057876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040677 ******************************************************************************* -------------------------- 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= 0.541211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1457929379 3.9672276476 2 0.1928671488 5.2481820862 3 0.5341804528 14.5357895376 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.157673515096704 @@ 5 2 -109.110599304215839 @@ 5 3 -108.769286000207686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3515 % Double Excitation Contribution (+/-): 0.1627 % / 0.4858 % ||T1||/||T2|| : 12.3770 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 | | 0.693488 | | 7 3 | 1 1 | 37 | | 0.693488 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004308 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003221 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003221 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004308 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006120 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003317 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006120 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003317 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008740 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003441 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004321 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003290 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004269 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004647 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004492 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005215 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011075 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004269 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003290 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004647 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004492 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005215 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003644 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003313 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005259 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008740 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009661 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003441 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003347 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009517 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004500 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011075 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005256 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004321 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004020 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003319 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004020 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003319 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003552 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006576 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004030 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006522 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003454 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006522 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003830 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012016 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003234 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003724 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004028 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012016 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004028 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003603 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005169 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003729 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004153 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003548 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005059 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003832 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006611 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003283 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004116 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003304 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012429 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014367 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004640 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004443 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006386 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004772 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012429 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003283 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008242 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003304 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003871 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004732 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003552 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006576 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012016 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003548 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005059 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006522 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003454 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003830 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004028 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004030 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012016 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003234 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003724 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005169 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003729 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003603 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004153 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006522 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003283 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012429 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004116 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006611 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003283 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008242 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003304 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014367 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004443 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006386 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004772 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012429 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003304 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004640 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003871 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004732 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005259 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009661 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003347 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009517 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004500 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003644 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.003221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3143 % Double Excitation Contribution (+/-): 0.1071 % / 0.5786 % ||T1||/||T2|| : 12.0344 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 | | -0.696192 | | 7 3 | 1 1 | 37 | | 0.696192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003938 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003397 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003397 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003938 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006041 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005955 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006041 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005955 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009709 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013367 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004371 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004694 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012825 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005379 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005031 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004496 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004387 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005253 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010331 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004245 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003932 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004496 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004387 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005253 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004245 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003932 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006210 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009709 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004618 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013367 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004371 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012825 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005379 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010331 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005031 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004694 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003587 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003587 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003628 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003573 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006357 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006059 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003456 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003516 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012144 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003719 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004093 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003783 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003813 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004551 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003828 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004053 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003853 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004855 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006309 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004039 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003991 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003318 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012238 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005128 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014603 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004614 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004956 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004584 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006621 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004912 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003461 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004183 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003600 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004680 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003628 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003573 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006357 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003783 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003853 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004855 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006059 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003456 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003516 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012144 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003719 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004093 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004551 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003828 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003813 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004053 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003461 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004183 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004039 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006309 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004956 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003991 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003318 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005128 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014603 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004584 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006621 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004912 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012238 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004614 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003600 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004680 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005464 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006716 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003358 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006790 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004876 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005117 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007412 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003600 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005464 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006716 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003358 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006210 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006790 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004618 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003600 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004876 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005117 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5115 % Double Excitation Contribution (+/-): 0.3082 % / 2.1803 % ||T1||/||T2|| : 6.2598 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 | | 0.889694 | | 5 1 | 2 2 | 16 | | -0.370303 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044699 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044699 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.056899 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.056899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031550 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= 0.534180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145833 3.968316 2 0.192948 5.250376 3 0.534194 14.536146 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.769272884896395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3515 % Double Excitation Contribution (+/-): 0.1627 % / 0.4858 % ||T1||/||T2|| : 12.3770 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 | | 0.693488 | | 7 3 | 1 1 | 37 | | 0.693488 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004308 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003221 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003221 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004308 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006120 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003317 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006120 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003317 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008740 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003441 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004321 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003290 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004269 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004647 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004492 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005215 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011075 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004269 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003290 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004647 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004492 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005215 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003644 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003313 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005259 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008740 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009661 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003441 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003347 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009517 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004500 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011075 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005256 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004321 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004020 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003319 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004020 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003319 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003552 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006576 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004030 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006522 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003454 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006522 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003830 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012016 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003234 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003724 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004028 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012016 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004028 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003603 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005169 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003729 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004153 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003548 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005058 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003832 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006611 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003283 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004116 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003304 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012429 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014367 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004640 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004443 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006386 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004772 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012429 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003283 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008242 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003304 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003871 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004732 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003552 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006576 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012016 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003548 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005058 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006522 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003454 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003830 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004028 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004030 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012016 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003234 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003724 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005169 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003729 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003603 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004153 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006522 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003283 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012429 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004116 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006611 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003283 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008242 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003304 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014367 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004443 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006386 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004772 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012429 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003304 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004640 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003871 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004732 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005259 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009661 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003347 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009517 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004500 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003644 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.003221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3143 % Double Excitation Contribution (+/-): 0.1071 % / 0.5786 % ||T1||/||T2|| : 12.0344 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 | | -0.696192 | | 7 3 | 1 1 | 37 | | 0.696192 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003938 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003397 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003397 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003938 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006041 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005955 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006041 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005955 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009709 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013367 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004371 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004694 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012825 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005379 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005031 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004496 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004387 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005253 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010331 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004245 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003932 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004496 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004387 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005253 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004245 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003932 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006210 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009709 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004618 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013367 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004371 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012825 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005379 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010331 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005031 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004694 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003587 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003587 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003628 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003573 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006357 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006059 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003456 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003516 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012144 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003719 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004093 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003783 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003813 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004551 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003828 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004053 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003853 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004855 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006309 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004039 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003991 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003318 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012238 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005128 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014603 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004614 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004956 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004584 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006621 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004912 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003461 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004183 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003600 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004680 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003628 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003573 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006357 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003783 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003853 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004855 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006059 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003456 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003516 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012144 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003719 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004093 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004551 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003828 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003813 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004053 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003461 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004183 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004039 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006309 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004956 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003991 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003318 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005128 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014603 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004584 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006621 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004912 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012238 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004614 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003600 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004680 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005464 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006716 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003358 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006790 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004876 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005117 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007412 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003600 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005464 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006716 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003358 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006210 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006790 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004618 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003600 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004876 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005117 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5115 % Double Excitation Contribution (+/-): 0.3082 % / 2.1803 % ||T1||/||T2|| : 6.2598 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 | | 0.889694 | | 5 1 | 2 2 | 16 | | -0.370303 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044699 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044699 | | 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.056899 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.056899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031550 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= 0.192948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147683 4.018661 2 0.196381 5.343800 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= 0.196381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147669 4.018277 2 0.196354 5.343053 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.107112877261770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3573 % Double Excitation Contribution (+/-): 0.1620 % / 0.4807 % ||T1||/||T2|| : 12.4340 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 | | 0.693314 | | 7 3 | 1 1 | 37 | | 0.693314 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004341 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003231 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003231 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004341 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006201 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006130 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003326 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006201 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006130 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003326 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008583 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003384 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004214 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003277 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005234 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004132 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004606 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004449 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005170 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010936 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004132 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003277 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004606 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004449 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005170 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003611 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003297 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005374 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008583 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009741 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003384 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003401 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009399 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004462 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010936 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005234 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004214 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004048 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003343 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004048 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003343 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003550 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003594 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006565 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003995 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006496 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003458 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006496 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003828 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011966 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003223 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003714 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004022 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011966 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004022 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003590 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005122 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003688 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004152 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003528 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004996 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003847 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006616 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003282 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004124 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003302 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012385 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014174 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004596 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004285 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006278 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004723 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012385 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003282 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008215 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003302 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003877 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004726 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003550 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003594 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006565 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011966 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003528 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004996 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006496 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003458 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003828 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004022 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003995 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011966 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003223 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003714 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004022 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005122 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003688 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003590 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004152 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006496 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003282 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012385 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004124 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003847 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006616 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003282 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008215 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003302 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014174 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004285 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006278 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004723 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012385 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003302 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004596 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003877 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004726 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005374 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009741 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003401 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009399 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004462 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003611 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3163 % Double Excitation Contribution (+/-): 0.1056 % / 0.5781 % ||T1||/||T2|| : 12.0526 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 | | -0.696024 | | 7 3 | 1 1 | 37 | | 0.696024 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003970 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003411 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003411 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003970 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006070 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005983 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006070 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005983 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010124 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013704 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004541 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004575 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012749 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005352 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004998 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004457 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004349 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005207 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010187 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004215 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003912 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004457 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004349 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005207 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004215 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003912 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006001 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010124 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004531 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013704 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004541 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012749 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005352 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010187 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004998 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004575 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003614 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003614 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003629 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003568 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006351 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003926 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006029 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003465 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003515 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012093 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003714 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004088 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003782 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003804 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004523 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003788 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004056 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003837 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004813 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006329 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004059 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003982 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003316 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012184 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005122 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014455 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004581 | | 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004957 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004375 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006524 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004875 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003466 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004178 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003607 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004672 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003629 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003568 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006351 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003782 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003837 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004813 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006029 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003465 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003515 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003926 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012093 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003714 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004088 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004523 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003788 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003804 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004056 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003466 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004178 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004059 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006329 | | 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004957 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003982 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003316 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005122 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014455 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004375 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006524 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004875 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012184 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004581 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003607 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004672 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005447 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006691 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003340 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006719 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004871 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005097 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007384 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003564 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005447 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006691 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003340 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006001 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006719 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004531 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003564 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004871 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005097 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003307 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147897 4.024481 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147896 4.024457 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 -109.155570375909534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1618 % / 0.4800 % ||T1||/||T2|| : 12.4421 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 | | 0.693300 | | 7 3 | 1 1 | 37 | | 0.693300 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004342 | | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003230 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003230 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004342 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006199 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006132 | | 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003326 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006199 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006132 | | 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003326 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008563 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003379 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004205 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003276 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005230 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004118 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004601 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004442 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005164 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010918 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004118 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003276 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004601 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004442 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005164 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003605 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003292 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005379 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008563 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009748 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003379 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003406 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009380 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004454 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010918 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005230 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004205 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004049 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003346 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004049 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003346 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003548 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003593 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006562 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003991 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006493 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003459 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006493 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003828 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011960 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003222 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003713 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004022 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011960 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004022 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003588 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005115 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003685 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004151 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003524 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004990 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003844 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006617 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003282 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004124 | | 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003302 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012379 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014156 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004591 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004272 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006268 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004718 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012379 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003282 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008208 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003302 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003877 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004725 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003548 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003593 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006562 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011960 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003524 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004990 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006493 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003459 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003828 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004022 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011960 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003222 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003713 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004022 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005115 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003685 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003588 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004151 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006493 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003282 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012379 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004124 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003844 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006617 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003282 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008208 | | 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003302 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014156 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004272 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006268 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004718 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012379 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003302 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004591 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003877 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004725 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005379 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009748 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003406 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009380 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004454 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003605 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003205 ******************************************************************************* -------------------------- 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= 0.735614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475398815 6.7359028239 2 0.5771653568 15.7054682754 3 0.6628627380 18.0374126412 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.055926571429893 @@ 6 2 -108.726301096212197 @@ 6 3 -108.640603715006151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7325 % Double Excitation Contribution : 7.2675 % ||T1||/||T2|| : 3.5721 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 | | 0.953361 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065984 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158777 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097709 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192595 Printed all double excitations greater than 0.053916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3769 % Double Excitation Contribution : 8.6231 % ||T1||/||T2|| : 3.2553 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 | | 0.882958 | | 5 2 | 2 1 | 18 | | -0.282358 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.172227 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.059002 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.080385 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4289 % Double Excitation Contribution : 67.5711 % ||T1||/||T2|| : 0.6928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.218358 | | 6 1 | 1 1 | 1 | | -0.490853 | | 6 1 | 1 2 | 9 | | 0.121634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.590276 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.212062 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.464770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.113893 Printed all double excitations greater than 0.164403 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= 0.662863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248161 6.752808 2 0.578336 15.737324 3 0.665719 18.115127 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= 0.665719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248138 6.752192 2 0.578294 15.736176 3 0.665612 18.112217 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= 0.665612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248139 6.752214 2 0.578295 15.736219 3 0.665616 18.112332 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.637850466571493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7785 % Double Excitation Contribution : 7.2215 % ||T1||/||T2|| : 3.5843 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 | | 0.953584 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065773 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158217 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097316 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192643 Printed all double excitations greater than 0.053746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5465 % Double Excitation Contribution : 8.4535 % ||T1||/||T2|| : 3.2908 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 | | 0.883895 | | 5 2 | 2 1 | 18 | | -0.282894 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.168821 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058834 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.080136 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7448 % Double Excitation Contribution : 67.2552 % ||T1||/||T2|| : 0.6978 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 | | 0.214534 | | 6 1 | 1 1 | 1 | | -0.495484 | | 6 1 | 1 2 | 9 | | 0.122001 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.588705 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.210622 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.463808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.114446 Printed all double excitations greater than 0.164019 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= 0.578295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248835 6.771137 2 0.579579 15.771134 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= 0.579579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248825 6.770886 2 0.579561 15.770660 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.723905361937895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8314 % Double Excitation Contribution : 7.1686 % ||T1||/||T2|| : 3.5986 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 | | 0.953840 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065537 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.157558 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.096858 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192698 Printed all double excitations greater than 0.053549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7284 % Double Excitation Contribution : 8.2716 % ||T1||/||T2|| : 3.3301 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 | | 0.884902 | | 5 2 | 2 1 | 18 | | -0.283491 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165113 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058653 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.079815 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.191550 Printed all double excitations greater than 0.057521 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251067 6.831875 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251055 6.831541 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.052411920273968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0014 % Double Excitation Contribution : 6.9986 % ||T1||/||T2|| : 3.6454 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 | | 0.954669 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064771 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.155436 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.095338 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192874 Printed all double excitations greater than 0.052910 ******************************************************************************* -------------------------- 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= 0.718872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035521585 5.5389359920 2 0.5377610352 14.6332221424 3 0.6220617668 16.9271617381 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.099914294459424 @@ 6 2 -108.765705417752116 @@ 6 3 -108.681404686193787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.2793 % / 1.2816 % ||T1||/||T2|| : 7.9414 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 | | 0.980531 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026410 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032432 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057944 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029086 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3113 % Double Excitation Contribution (+/-): 0.1845 % / 1.5042 % ||T1||/||T2|| : 7.6300 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 | | 0.884408 | | 5 2 | 2 1 | 18 | | -0.364488 | | 5 2 | 3 1 | 19 | | 0.217821 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.064023 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2560 % Double Excitation Contribution (+/-): 15.2762 % / 70.4678 % ||T1||/||T2|| : 0.4078 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 | | -0.132440 | | 5 2 | 1 1 | 17 | | -0.078745 | | 6 1 | 1 1 | 1 | | 0.321099 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.525013 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.374941 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.599357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.075514 Printed all double excitations greater than 0.185196 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= 0.622062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204392 5.561795 2 0.539067 14.668764 3 0.626289 17.042196 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= 0.626289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204355 5.560792 2 0.539020 14.667489 3 0.626116 17.037496 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= 0.626116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204356 5.560822 2 0.539022 14.667541 3 0.626123 17.037678 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.677343289436422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4485 % Double Excitation Contribution (+/-): 0.2773 % / 1.2742 % ||T1||/||T2|| : 7.9658 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 | | 0.980538 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026340 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032494 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057701 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028963 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3491 % Double Excitation Contribution (+/-): 0.1827 % / 1.4682 % ||T1||/||T2|| : 7.7183 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 | | 0.884111 | | 5 2 | 2 1 | 18 | | -0.365226 | | 5 2 | 3 1 | 19 | | 0.218292 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.062305 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8076 % Double Excitation Contribution (+/-): 14.9406 % / 70.2518 % ||T1||/||T2|| : 0.4169 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 | | -0.133859 | | 6 1 | 1 1 | 1 | | 0.330896 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.521399 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.370624 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.601007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.076961 Printed all double excitations greater than 0.184599 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= 0.539022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205045 5.579556 2 0.540085 14.696447 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= 0.540085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205039 5.579389 2 0.540074 14.696162 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.763392422329076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4566 % Double Excitation Contribution (+/-): 0.2755 % / 1.2679 % ||T1||/||T2|| : 7.9870 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 | | 0.980546 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026275 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032532 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057498 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028853 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3786 % Double Excitation Contribution (+/-): 0.1814 % / 1.4400 % ||T1||/||T2|| : 7.7894 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 | | 0.883883 | | 5 2 | 2 1 | 18 | | -0.365793 | | 5 2 | 3 1 | 19 | | 0.218657 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.061005 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.045451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025467 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207247 5.639491 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207238 5.639241 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.096228141778340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4861 % Double Excitation Contribution (+/-): 0.2697 % / 1.2442 % ||T1||/||T2|| : 8.0657 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 | | 0.980589 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026099 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032586 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.056677 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028443 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024608 ******************************************************************************* -------------------------- 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= 0.735614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475398815 6.7359028239 2 0.5771653568 15.7054682754 3 0.6628627380 18.0374126412 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.055926571429893 @@ 7 2 -108.726301096212183 @@ 7 3 -108.640603715006151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7325 % Double Excitation Contribution : 7.2675 % ||T1||/||T2|| : 3.5721 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 | | 0.953361 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065984 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097709 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158777 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192595 Printed all double excitations greater than 0.053916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3769 % Double Excitation Contribution : 8.6231 % ||T1||/||T2|| : 3.2553 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 | | 0.882958 | | 5 3 | 2 1 | 21 | | -0.282358 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.172227 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.059002 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063540 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.080385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4289 % Double Excitation Contribution : 67.5711 % ||T1||/||T2|| : 0.6928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.218358 | | 7 1 | 1 1 | 1 | | -0.490853 | | 7 1 | 1 2 | 9 | | 0.121634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.212062 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.590276 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.464770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.113893 Printed all double excitations greater than 0.164403 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= 0.662863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248161 6.752808 2 0.578336 15.737324 3 0.665719 18.115127 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= 0.665719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248138 6.752192 2 0.578294 15.736176 3 0.665612 18.112217 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= 0.665612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248139 6.752214 2 0.578295 15.736219 3 0.665616 18.112332 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.637850466571493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7785 % Double Excitation Contribution : 7.2215 % ||T1||/||T2|| : 3.5843 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 | | 0.953584 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065773 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097316 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158217 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192643 Printed all double excitations greater than 0.053746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5465 % Double Excitation Contribution : 8.4535 % ||T1||/||T2|| : 3.2908 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 | | 0.883895 | | 5 3 | 2 1 | 21 | | -0.282894 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.168821 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058834 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061745 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.080136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7448 % Double Excitation Contribution : 67.2552 % ||T1||/||T2|| : 0.6978 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 | | 0.214534 | | 7 1 | 1 1 | 1 | | -0.495484 | | 7 1 | 1 2 | 9 | | 0.122001 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.210622 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.588705 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.463808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.114446 Printed all double excitations greater than 0.164019 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= 0.578295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248835 6.771137 2 0.579579 15.771134 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= 0.579579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248825 6.770886 2 0.579561 15.770660 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.723905361937895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8314 % Double Excitation Contribution : 7.1686 % ||T1||/||T2|| : 3.5986 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 | | 0.953840 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065537 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.096858 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.157558 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192698 Printed all double excitations greater than 0.053549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7284 % Double Excitation Contribution : 8.2716 % ||T1||/||T2|| : 3.3301 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 | | 0.884902 | | 5 3 | 2 1 | 21 | | -0.283491 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165113 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058653 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059782 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.079815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.191550 Printed all double excitations greater than 0.057521 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251067 6.831875 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251055 6.831541 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.052411920273954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0014 % Double Excitation Contribution : 6.9986 % ||T1||/||T2|| : 3.6454 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 | | 0.954669 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064771 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.095338 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.155436 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192874 Printed all double excitations greater than 0.052910 ******************************************************************************* -------------------------- 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= 0.718872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035521585 5.5389359920 2 0.5377610352 14.6332221424 3 0.6220617668 16.9271617381 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.099914294459424 @@ 7 2 -108.765705417752102 @@ 7 3 -108.681404686193787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.2793 % / 1.2816 % ||T1||/||T2|| : 7.9414 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 | | 0.980531 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026410 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029086 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057944 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032432 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3113 % Double Excitation Contribution (+/-): 0.1845 % / 1.5042 % ||T1||/||T2|| : 7.6300 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 | | 0.884408 | | 5 3 | 2 1 | 21 | | -0.364488 | | 5 3 | 3 1 | 22 | | 0.217821 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.064023 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.046745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2560 % Double Excitation Contribution (+/-): 15.2762 % / 70.4678 % ||T1||/||T2|| : 0.4078 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 | | -0.132440 | | 5 3 | 1 1 | 20 | | -0.078745 | | 7 1 | 1 1 | 1 | | 0.321099 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.374941 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.525013 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.599357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.075514 Printed all double excitations greater than 0.185196 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= 0.622062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204392 5.561795 2 0.539067 14.668764 3 0.626289 17.042196 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= 0.626289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204355 5.560792 2 0.539020 14.667489 3 0.626116 17.037496 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= 0.626116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204356 5.560822 2 0.539022 14.667541 3 0.626123 17.037678 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.677343289436422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4485 % Double Excitation Contribution (+/-): 0.2773 % / 1.2742 % ||T1||/||T2|| : 7.9658 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 | | 0.980538 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026340 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028963 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057701 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032494 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3491 % Double Excitation Contribution (+/-): 0.1827 % / 1.4682 % ||T1||/||T2|| : 7.7183 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 | | 0.884111 | | 5 3 | 2 1 | 21 | | -0.365226 | | 5 3 | 3 1 | 22 | | 0.218292 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.062305 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.046098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8076 % Double Excitation Contribution (+/-): 14.9406 % / 70.2518 % ||T1||/||T2|| : 0.4169 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 | | -0.133859 | | 7 1 | 1 1 | 1 | | 0.330896 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.370624 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.521399 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.601007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.076961 Printed all double excitations greater than 0.184599 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= 0.539022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205045 5.579556 2 0.540085 14.696447 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= 0.540085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205039 5.579389 2 0.540074 14.696162 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.763392422329076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4566 % Double Excitation Contribution (+/-): 0.2755 % / 1.2679 % ||T1||/||T2|| : 7.9870 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 | | 0.980546 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026275 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028853 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057498 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032532 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3786 % Double Excitation Contribution (+/-): 0.1814 % / 1.4400 % ||T1||/||T2|| : 7.7894 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 | | 0.883883 | | 5 3 | 2 1 | 21 | | -0.365793 | | 5 3 | 3 1 | 22 | | 0.218657 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.061005 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.045451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025467 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207247 5.639491 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207238 5.639241 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.096228141778340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4861 % Double Excitation Contribution (+/-): 0.2697 % / 1.2442 % ||T1||/||T2|| : 8.0657 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 | | 0.980589 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026099 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028443 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.056677 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032586 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024608 ******************************************************************************* -------------------------- 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= 0.873875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254034037 6.1335386211 2 0.2436217900 6.6292861293 3 0.8459130972 23.0184662951 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.078063049241237 @@ 8 2 -109.059844662979415 @@ 8 3 -108.457553355806326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3982 % Double Excitation Contribution : 2.6018 % ||T1||/||T2|| : 6.1184 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 | | -0.691902 | | 7 2 | 1 1 | 7 | | 0.691902 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007011 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007011 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010669 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010978 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010669 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010978 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013106 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006807 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023451 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014603 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009434 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019016 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021689 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007806 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009434 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014731 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014499 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012878 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012878 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014499 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013106 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006807 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019016 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021689 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007806 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009434 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023451 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014603 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009434 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014730 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006459 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006459 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006971 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007353 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012499 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023621 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012374 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007216 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007937 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023621 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007937 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008615 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007892 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008335 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012374 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010195 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010195 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009894 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009894 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006692 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024724 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006609 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006692 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024724 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006609 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007054 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009811 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006971 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007353 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012499 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012374 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012374 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007216 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023621 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007937 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023621 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007937 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008615 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007892 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008335 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006692 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006692 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010195 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009894 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010195 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009894 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024724 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024724 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006609 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006609 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007054 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009811 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013106 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017466 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009434 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017337 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010380 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009434 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006551 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018958 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006807 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008195 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009864 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014731 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008932 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010462 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009997 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013106 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010380 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009434 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006807 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017466 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009434 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008195 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009864 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014731 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008932 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010462 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009997 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018958 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017337 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.006452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8289 % Double Excitation Contribution : 4.1711 % ||T1||/||T2|| : 4.7932 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 | | 0.687417 | | 7 2 | 1 1 | 7 | | 0.687417 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064104 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059520 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064104 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8047 % Double Excitation Contribution : 46.1953 % ||T1||/||T2|| : 1.0792 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 | | 0.515912 | | 7 2 | 2 1 | 8 | | 0.515909 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.169948 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.336006 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.336030 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.169947 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.139704 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.139706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.146703 Printed all double excitations greater than 0.135934 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= 0.845913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226104 6.152610 2 0.244327 6.648463 3 0.846955 23.046811 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= 0.846955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226080 6.151948 2 0.244302 6.647789 3 0.846923 23.045948 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.456543405799096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3931 % Double Excitation Contribution : 2.6069 % ||T1||/||T2|| : 6.1123 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 | | -0.691860 | | 7 2 | 1 1 | 7 | | 0.691860 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007019 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007019 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010682 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010990 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010682 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010990 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013104 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006806 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023574 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014715 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009428 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019114 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021784 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007847 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009428 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014728 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014509 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012882 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012882 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014509 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013104 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006806 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019114 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021784 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007847 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009428 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023574 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014715 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009428 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014728 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006469 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006469 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006971 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007354 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012500 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023617 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012374 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007218 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007937 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023617 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007937 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008612 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007883 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008338 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012374 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010199 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010199 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009902 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009902 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006693 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024721 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006610 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006693 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024721 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006610 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007060 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009810 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006971 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007354 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012500 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012374 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012374 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007218 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023617 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007937 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023617 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007937 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008612 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007883 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008338 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006693 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006693 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010199 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009902 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010199 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009902 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024721 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024721 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006610 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006610 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007060 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009810 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013104 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017568 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009428 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017326 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010498 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009428 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006547 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018952 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006806 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008139 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009818 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014728 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008923 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010452 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009993 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013104 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010498 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009428 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006806 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017568 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009428 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008139 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009818 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014728 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008923 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010452 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009993 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018952 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017326 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.006458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8306 % Double Excitation Contribution : 4.1694 % ||T1||/||T2|| : 4.7942 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 | | 0.687399 | | 7 2 | 1 1 | 7 | | 0.687399 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063858 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059422 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063859 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195786 Printed all double excitations greater than 0.040838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1672 % Double Excitation Contribution : 38.8328 % ||T1||/||T2|| : 1.2550 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 | | 0.549806 | | 7 2 | 2 1 | 8 | | 0.549763 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.172049 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.265232 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.265524 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.172037 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.137709 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.134570 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.134578 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.137739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.156419 Printed all double excitations greater than 0.124632 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= 0.244302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236320 6.430604 2 0.254758 6.932306 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= 0.254758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236195 6.427191 2 0.254627 6.928759 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= 0.254627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236196 6.427232 2 0.254629 6.928801 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.048837675690692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3287 % Double Excitation Contribution : 2.6713 % ||T1||/||T2|| : 6.0362 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 | | -0.691258 | | 7 2 | 1 1 | 7 | | 0.691258 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007156 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007156 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010868 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011170 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010868 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011170 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013054 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006758 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025223 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016111 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006599 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009365 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.020372 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022949 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008375 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009365 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014660 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014653 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012927 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012927 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014653 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013054 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006758 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.020372 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022949 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008375 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009365 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025223 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016111 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006599 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009365 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014660 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006617 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006617 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006964 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007359 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012490 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023530 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012326 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007239 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007932 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023530 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007932 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008515 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007698 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008344 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012326 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010237 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010237 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009985 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009985 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006702 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024635 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006614 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006702 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024635 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006614 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007111 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009802 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006964 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007359 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012490 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012326 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012326 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007239 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023530 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007932 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023530 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007932 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008515 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007698 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008344 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006702 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006702 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010237 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009985 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010237 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009985 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024635 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024635 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006614 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006614 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007111 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009802 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013054 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018847 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009365 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017116 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008244 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012009 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009365 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018842 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006758 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.007261 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009118 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014660 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008767 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010274 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009916 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013054 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008244 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012009 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009365 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006758 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018847 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009365 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.007261 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009118 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014660 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008767 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010274 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009916 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018842 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.006538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8631 % Double Excitation Contribution : 4.1369 % ||T1||/||T2|| : 4.8138 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 | | 0.687151 | | 7 2 | 1 1 | 7 | | 0.687151 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060228 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.057885 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060228 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.057885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195819 Printed all double excitations greater than 0.040679 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236415 6.433181 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236413 6.433114 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.067053871127229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3278 % Double Excitation Contribution : 2.6722 % ||T1||/||T2|| : 6.0351 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 | | -0.691250 | | 7 2 | 1 1 | 7 | | 0.691250 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007159 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007159 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010873 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011178 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010873 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011178 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006757 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025244 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016140 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006611 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009364 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.020389 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022973 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008386 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009364 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014658 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014651 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012925 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012925 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014651 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006757 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.020389 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022973 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008386 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009364 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025244 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016140 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006611 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009364 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014658 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006621 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006621 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006963 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007359 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012489 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023527 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012325 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007240 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007932 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023527 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007932 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008512 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007697 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008344 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012325 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010235 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010235 | | 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009984 | | 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009984 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006702 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024634 | | 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006614 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006702 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024634 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006614 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007113 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009802 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006963 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007359 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012489 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012325 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012325 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007240 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023527 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007932 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023527 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007932 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008512 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007697 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008344 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006702 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006702 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010235 | | 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009984 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010235 | | 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009984 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024634 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024634 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006614 | | 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006614 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007113 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009802 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018870 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009364 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017108 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008275 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012036 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009364 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018834 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006757 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.007249 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009109 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014658 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008765 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010270 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009914 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008275 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012036 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009364 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006757 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018870 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009364 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.007249 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009109 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014658 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008765 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010270 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009914 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018834 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.006539 ******************************************************************************* -------------------------- 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= 0.776167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1895718723 5.1585130513 2 0.2188689175 5.9557262060 3 0.6665433243 18.1375664912 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.113894580713946 @@ 8 2 -109.084597535460389 @@ 8 3 -108.636923128631224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3135 % Double Excitation Contribution (+/-): 0.1085 % / 0.5780 % ||T1||/||T2|| : 12.0281 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 | | 0.696350 | | 7 2 | 1 1 | 7 | | 0.696350 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003909 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003909 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003383 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003383 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006012 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005926 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006012 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005926 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006718 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006511 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013004 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008961 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003584 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003871 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007248 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007248 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003871 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006400 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013004 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004696 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008961 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003584 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006718 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006511 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003561 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003561 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003626 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003576 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006360 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012181 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003869 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004887 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003446 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004095 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003969 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003781 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003721 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003819 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004569 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003862 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004051 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006080 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006287 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004016 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005127 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004950 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014718 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004637 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004773 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006696 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003455 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012277 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004186 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005130 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004938 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003997 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003319 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003592 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004683 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003626 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003576 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006360 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003969 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003446 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006080 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003781 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003721 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012181 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004095 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004569 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003862 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003819 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004051 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003869 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004887 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004016 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006287 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003455 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005127 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004950 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003997 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014718 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004773 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006696 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004938 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004186 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005130 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012277 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003319 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004637 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003592 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004683 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005476 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006732 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004290 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005663 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005379 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003387 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004876 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004883 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009258 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003373 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004801 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007432 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004530 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004420 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005290 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005055 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005476 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006732 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006400 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004696 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004876 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004883 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003387 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003373 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004290 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005663 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004801 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007432 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004530 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004420 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005290 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005055 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009258 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7955 % Double Excitation Contribution (+/-): 0.1315 % / 1.0730 % ||T1||/||T2|| : 9.0566 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 | | 0.696451 | | 7 2 | 1 1 | 7 | | -0.696451 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.032737 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030166 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.032737 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9252 % Double Excitation Contribution (+/-): 0.6442 % / 97.4306 % ||T1||/||T2|| : 0.1401 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 | | 0.059769 | | 8 1 | 1 2 | 4 | | -0.118958 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681782 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.027750 Printed all double excitations greater than 0.198065 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= 0.666543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191234 5.203751 2 0.220839 6.009336 3 0.670766 18.252476 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= 0.670766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191177 5.202201 2 0.220775 6.007585 3 0.670610 18.248217 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= 0.670610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191179 5.202259 2 0.220777 6.007650 3 0.670615 18.248370 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.632851172126081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3139 % Double Excitation Contribution (+/-): 0.1078 % / 0.5783 % ||T1||/||T2|| : 12.0309 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 | | 0.696271 | | 7 2 | 1 1 | 7 | | 0.696271 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003922 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003922 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003389 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003389 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006027 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005941 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006027 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005941 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006818 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006614 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013059 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009040 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003616 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003877 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007237 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007237 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003877 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006311 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013059 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004655 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009040 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003616 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006818 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006614 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003575 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003575 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003628 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003575 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006359 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012161 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003860 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004872 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003450 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004094 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003960 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003783 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003720 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003816 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004561 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003846 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004052 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006069 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006296 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004029 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005128 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004953 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014658 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004625 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004680 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006658 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003458 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012256 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004184 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005124 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004925 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003994 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003319 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003599 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004681 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003628 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003575 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006359 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003960 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003450 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006069 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003783 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003720 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012161 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004094 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004561 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003846 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003816 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004052 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003860 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004872 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004029 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006296 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003458 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005128 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004953 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003994 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014658 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004680 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006658 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004925 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004184 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005124 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012256 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003319 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004625 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003599 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004681 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005471 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006724 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004141 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005764 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005359 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003344 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004978 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004879 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009227 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003366 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004750 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007422 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004516 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004406 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005272 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005041 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005471 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006724 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006311 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004655 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004978 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004879 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003344 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003366 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004141 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005764 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004750 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007422 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004516 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004406 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005272 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005041 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009227 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.1309 % / 1.0655 % ||T1||/||T2|| : 9.0876 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 | | 0.696403 | | 7 2 | 1 1 | 7 | | -0.696403 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.032247 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029975 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.032247 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9598 % Double Excitation Contribution (+/-): 0.6391 % / 97.4010 % ||T1||/||T2|| : 0.1414 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 | | 0.060655 | | 8 1 | 1 2 | 4 | | -0.119893 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681592 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.027999 Printed all double excitations greater than 0.198030 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= 0.220777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196143 5.337313 2 0.226737 6.169828 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= 0.226737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196094 5.335979 2 0.226681 6.168298 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.076785674162863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3161 % Double Excitation Contribution (+/-): 0.1057 % / 0.5782 % ||T1||/||T2|| : 12.0510 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 | | 0.696035 | | 7 2 | 1 1 | 7 | | 0.696035 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003968 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003968 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003410 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003410 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006068 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005981 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006068 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005981 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007092 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006873 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013201 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009230 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003697 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003895 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007200 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007200 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003895 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006017 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013201 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004537 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009230 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003697 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007092 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006873 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003613 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003613 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003629 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003568 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006352 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012097 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003838 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004816 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003464 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004089 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003927 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003782 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003715 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003805 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004525 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003791 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004056 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006031 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006327 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004058 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005123 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004957 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014465 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004583 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004389 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006530 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003466 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012188 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004178 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005099 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004878 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003983 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003316 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003607 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004672 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003629 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003568 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006352 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003927 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003464 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006031 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003782 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003715 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012097 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004089 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004525 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003791 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003805 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004056 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003838 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004816 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004058 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006327 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003466 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005123 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004957 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003983 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014465 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004389 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006530 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004878 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004178 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005099 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012188 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003316 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004583 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003607 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004672 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005448 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006693 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003719 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006024 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005293 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003619 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005240 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004871 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009121 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003341 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004584 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007386 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004460 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004352 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005210 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005000 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005448 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006693 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006017 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003619 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004537 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005240 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004871 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003341 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003719 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006024 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004584 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007386 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004460 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004352 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005210 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005000 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009121 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8305 % Double Excitation Contribution (+/-): 0.1285 % / 1.0410 % ||T1||/||T2|| : 9.1927 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 | | 0.696273 | | 7 2 | 1 1 | 7 | | -0.696273 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030771 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029357 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030771 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021629 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196355 5.343088 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196353 5.343031 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.107113661257131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3163 % Double Excitation Contribution (+/-): 0.1056 % / 0.5781 % ||T1||/||T2|| : 12.0523 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 | | 0.696027 | | 7 2 | 1 1 | 7 | | 0.696027 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003970 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003970 | | 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003411 | | 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003411 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006069 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005984 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006069 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005984 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007102 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006882 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013206 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009237 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003701 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003894 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007198 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007198 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003894 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006002 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013206 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004533 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009237 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003701 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007102 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006882 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003614 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003614 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003629 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003568 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006351 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012095 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003837 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004814 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003465 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004088 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003926 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003781 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003715 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003804 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004523 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003789 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004057 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006030 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006330 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004059 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005122 | | 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004957 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014458 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004581 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004379 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006525 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003466 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012185 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004178 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005098 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004876 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003982 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003316 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003607 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004672 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003629 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003568 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006351 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003926 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003465 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006030 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003781 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003715 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012095 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004088 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004523 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003789 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003804 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004057 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003837 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004814 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004059 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006330 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003466 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005122 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004957 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003982 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014458 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004379 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006525 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004876 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004178 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005098 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012185 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003316 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004581 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003607 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004672 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005447 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006692 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003703 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006034 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005288 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003634 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005250 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004871 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009114 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003340 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004578 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007384 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004457 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004348 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005207 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004999 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005447 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006692 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006002 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003634 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004533 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005250 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004871 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003340 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003703 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006034 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004578 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007384 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004457 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004348 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005207 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004999 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009114 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003307 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8507009201 Total MP2 energy: -109.3032553752 Total CC2 energy: -109.3205989266 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6420055 | 17.46986 | 140903.917 | 93.53 | | ^1Ag | 2 | 0.7587583 | 20.64686 | 166528.186 | 90.00 | | ^1Ag | 3 | 0.7790444 | 21.19888 | 170980.488 | 94.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6083687 | 16.55456 | 133521.500 | 97.86 | | ^3Ag | 2 | 0.7171230 | 19.51391 | 157390.314 | 97.74 | | ^3Ag | 3 | 0.7646007 | 20.80584 | 167810.453 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4786248 | 13.02404 | 105046.001 | 87.90 | | ^1B3u | 2 | 0.6714152 | 18.27014 | 147358.607 | 96.48 | | ^1B3u | 3 | 0.7531608 | 20.49455 | 165299.694 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3937776 | 10.71523 | 86424.182 | 97.49 | | ^3B3u | 2 | 0.6460791 | 17.58071 | 141797.976 | 98.96 | | ^3B3u | 3 | 0.7443785 | 20.25557 | 163372.189 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4786248 | 13.02404 | 105046.001 | 87.90 | | ^1B2u | 2 | 0.6714152 | 18.27014 | 147358.607 | 96.48 | | ^1B2u | 3 | 0.7531608 | 20.49455 | 165299.694 | 93.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3937776 | 10.71523 | 86424.182 | 97.49 | | ^3B2u | 2 | 0.6460791 | 17.58071 | 141797.976 | 98.96 | | ^3B2u | 3 | 0.7443785 | 20.25557 | 163372.189 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7790446 | 21.19888 | 170980.528 | 92.55 | | ^1B1g | 2 | 0.7849373 | 21.35923 | 172273.823 | 93.33 | | ^1B1g | 3 | 1.1534336 | 31.38653 | 253149.420 | 18.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7705237 | 20.96702 | 169110.406 | 98.27 | | ^3B1g | 2 | 0.7849111 | 21.35852 | 172268.076 | 97.93 | | ^3B1g | 3 | 1.1557120 | 31.44852 | 253649.466 | 48.70 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2977823 | 8.10307 | 65355.652 | 97.47 | | ^1B1u | 2 | 0.4548090 | 12.37598 | 99819.034 | 96.97 | | ^1B1u | 3 | 0.6216966 | 16.91722 | 136446.622 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1899534 | 5.16889 | 41689.949 | 99.44 | | ^3B1u | 2 | 0.2332349 | 6.34664 | 51189.134 | 99.41 | | ^3B1u | 3 | 0.5488507 | 14.93499 | 120458.809 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2634668 | 7.16930 | 57824.286 | 94.53 | | ^1B2g | 2 | 0.6283724 | 17.09888 | 137911.803 | 97.12 | | ^1B2g | 3 | 0.8105408 | 22.05594 | 177893.143 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2238845 | 6.09221 | 49136.975 | 98.55 | | ^3B2g | 2 | 0.5841056 | 15.89432 | 128196.357 | 99.27 | | ^3B2g | 3 | 0.7897028 | 21.48891 | 173319.720 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2634668 | 7.16930 | 57824.286 | 94.53 | | ^1B3g | 2 | 0.6283724 | 17.09888 | 137911.803 | 97.12 | | ^1B3g | 3 | 0.8105408 | 22.05594 | 177893.143 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2238845 | 6.09221 | 49136.975 | 98.55 | | ^3B3g | 2 | 0.5841056 | 15.89432 | 128196.357 | 99.27 | | ^3B3g | 3 | 0.7897028 | 21.48891 | 173319.720 | 98.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2728068 | 7.42345 | 59874.177 | 97.89 | | ^1Au | 2 | 0.2977824 | 8.10307 | 65355.677 | 97.47 | | ^1Au | 3 | 0.9110490 | 24.79090 | 199952.144 | 94.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2332347 | 6.34664 | 51189.102 | 99.41 | | ^3Au | 2 | 0.2705049 | 7.36081 | 59368.965 | 99.22 | | ^3Au | 3 | 0.9037168 | 24.59138 | 198342.900 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6785934366 2 ^1Ag -108.5618406756 3 ^1Ag -108.5415544957 1 ^3Ag -108.7122302044 2 ^3Ag -108.6034758827 3 ^3Ag -108.5559982347 1 ^1B3u -108.8419741249 2 ^1B3u -108.6491837026 3 ^1B3u -108.5674380946 1 ^3B3u -108.9268213750 2 ^3B3u -108.6745198016 3 ^3B3u -108.5762204555 1 ^1B2u -108.8419741249 2 ^1B2u -108.6491837026 3 ^1B2u -108.5674380946 1 ^3B2u -108.9268213750 2 ^3B2u -108.6745198016 3 ^3B2u -108.5762204555 1 ^1B1g -108.5415543116 2 ^1B1g -108.5356616285 3 ^1B1g -108.1671652911 1 ^3B1g -108.5500752156 2 ^3B1g -108.5356878105 3 ^3B1g -108.1648869130 1 ^1B1u -109.0228166605 2 ^1B1u -108.8657899389 3 ^1B1u -108.6989023676 1 ^3B1u -109.1306455405 2 ^3B1u -109.0873640675 3 ^3B1u -108.7717482015 1 ^1B2g -109.0571320934 2 ^1B2g -108.6922265098 3 ^1B2g -108.5100581187 1 ^3B2g -109.0967143927 2 ^3B2g -108.7364933413 3 ^3B2g -108.5308961670 1 ^1B3g -109.0571320934 2 ^1B3g -108.6922265098 3 ^1B3g -108.5100581187 1 ^3B3g -109.0967143927 2 ^3B3g -108.7364933413 3 ^3B3g -108.5308961670 1 ^1Au -109.0477921018 2 ^1Au -109.0228165478 3 ^1Au -108.4095499162 1 ^3Au -109.0873642165 2 ^3Au -109.0500940151 3 ^3Au -108.4168821701 Total SCF energy: -108.8507009201 Total RSTAR energy: -109.3205989266 Total CCSD energy: -109.2718629850 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4785945 | 13.02322 | 105039.341 | 1.39 | | ^1Ag | 2 | 0.6198231 | 16.86624 | 136035.435 | 13.49 | | ^1Ag | 3 | 0.6241129 | 16.98298 | 136976.942 | 10.48 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6168484 | 16.78530 | 135382.572 | 98.35 | | ^3Ag | 2 | 0.6668241 | 18.14521 | 146350.976 | 51.95 | | ^3Ag | 3 | 0.7180751 | 19.53982 | 157599.265 | 95.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4496974 | 12.23689 | 98697.167 | 68.91 | | ^1B3u | 2 | 0.6141066 | 16.71069 | 134780.822 | 24.70 | | ^1B3u | 3 | 0.6457925 | 17.57291 | 141735.063 | 78.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3846288 | 10.46628 | 84416.258 | 96.80 | | ^3B3u | 2 | 0.5247612 | 14.27948 | 115171.759 | 4.41 | | ^3B3u | 3 | 0.5873868 | 15.98361 | 128916.504 | 8.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4496974 | 12.23689 | 98697.167 | 68.91 | | ^1B2u | 2 | 0.6141066 | 16.71069 | 134780.822 | 24.70 | | ^1B2u | 3 | 0.6457925 | 17.57291 | 141735.063 | 78.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3846288 | 10.46628 | 84416.258 | 96.80 | | ^3B2u | 2 | 0.5247612 | 14.27948 | 115171.759 | 4.41 | | ^3B2u | 3 | 0.5873868 | 15.98361 | 128916.504 | 8.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5409316 | 14.71950 | 118720.753 | 0.02 | | ^1B1g | 2 | 0.6198229 | 16.86624 | 136035.403 | 7.60 | | ^1B1g | 3 | 0.6241127 | 16.98297 | 136976.902 | 5.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4772878 | 12.98766 | 104752.559 | 0.46 | | ^3B1g | 2 | 0.5359798 | 14.58475 | 117633.967 | 2.00 | | ^3B1g | 3 | 0.6282617 | 17.09587 | 137887.499 | 6.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2639548 | 7.18258 | 57931.386 | 95.96 | | ^1B1u | 2 | 0.4487233 | 12.21038 | 98483.384 | 96.29 | | ^1B1u | 3 | 0.6347569 | 17.27261 | 139313.034 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1451217 | 3.94896 | 31850.522 | 99.41 | | ^3B1u | 2 | 0.1985070 | 5.40165 | 43567.241 | 99.34 | | ^3B1u | 3 | 0.5412111 | 14.72710 | 118782.104 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2550410 | 6.94002 | 55975.031 | 94.23 | | ^1B2g | 2 | 0.5964938 | 16.23142 | 130915.255 | 94.74 | | ^1B2g | 3 | 0.7356138 | 20.01707 | 161448.575 | 48.53 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2100276 | 5.71514 | 46095.730 | 98.71 | | ^3B2g | 2 | 0.5519956 | 15.02057 | 121149.038 | 98.89 | | ^3B2g | 3 | 0.7188720 | 19.56150 | 157774.173 | 49.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2550410 | 6.94002 | 55975.031 | 94.23 | | ^1B3g | 2 | 0.5964938 | 16.23142 | 130915.255 | 94.74 | | ^1B3g | 3 | 0.7356138 | 20.01707 | 161448.575 | 48.53 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2100276 | 5.71514 | 46095.730 | 98.71 | | ^3B3g | 2 | 0.5519956 | 15.02057 | 121149.038 | 98.89 | | ^3B3g | 3 | 0.7188720 | 19.56150 | 157774.173 | 49.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2438015 | 6.63418 | 53508.234 | 97.22 | | ^1Au | 2 | 0.2639548 | 7.18258 | 57931.387 | 95.96 | | ^1Au | 3 | 0.8738752 | 23.77935 | 191793.431 | 84.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1985068 | 5.40165 | 43567.214 | 99.34 | | ^3Au | 2 | 0.2343402 | 6.37672 | 51431.733 | 98.94 | | ^3Au | 3 | 0.7761672 | 21.12058 | 170348.998 | 3.26 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7932685294 2 ^1Ag -108.6520399331 3 ^1Ag -108.6477501087 1 ^3Ag -108.6550145924 2 ^3Ag -108.6050388684 3 ^3Ag -108.5537878922 1 ^1B3u -108.8221656001 2 ^1B3u -108.6577563670 3 ^1B3u -108.6260705130 1 ^3B3u -108.8872342095 2 ^3B3u -108.7471018333 3 ^3B3u -108.6844761696 1 ^1B2u -108.8221656001 2 ^1B2u -108.6577563670 3 ^1B2u -108.6260705130 1 ^3B2u -108.8872342095 2 ^3B2u -108.7471018333 3 ^3B2u -108.6844761696 1 ^1B1g -108.7309314269 2 ^1B1g -108.6520400759 3 ^1B1g -108.6477502900 1 ^3B1g -108.7945752038 2 ^3B1g -108.7358831915 3 ^3B1g -108.6436013061 1 ^1B1u -109.0079081675 2 ^1B1u -108.8231396669 3 ^1B1u -108.6371060898 1 ^3B1u -109.1267413257 2 ^3B1u -109.0733560271 3 ^3B1u -108.7306518918 1 ^1B2g -109.0168219743 2 ^1B2g -108.6753691859 3 ^1B2g -108.5362491455 1 ^3B2g -109.0618353830 2 ^3B2g -108.7198673477 3 ^3B2g -108.5529909498 1 ^1B3g -109.0168219743 2 ^1B3g -108.6753691859 3 ^1B3g -108.5362491455 1 ^3B3g -109.0618353830 2 ^3B3g -108.7198673477 3 ^3B3g -108.5529909498 1 ^1Au -109.0280615290 2 ^1Au -109.0079081601 3 ^1Au -108.3979878060 1 ^3Au -109.0733561518 2 ^3Au -109.0375227652 3 ^3Au -108.4956958309 Total SCF energy: -108.8507009201 Total RSTAR energy: -109.2718629850 Total CC3 energy: -109.3034664530 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4009773 | 10.91115 | 88004.347 | 0.90 | | ^1Ag | 2 | 0.5270502 | 14.34177 | 115674.151 | 0.39 | | ^1Ag | 3 | 0.5434081 | 14.78689 | 119264.282 | 2.96 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5731853 | 15.59717 | 125799.632 | 7.99 | | ^3Ag | 2 | 0.6076077 | 16.53385 | 133354.474 | 97.84 | | ^3Ag | 3 | 0.6988334 | 19.01622 | 153376.197 | 89.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4114543 | 11.19624 | 90303.774 | 41.02 | | ^1B3u | 2 | 0.5317957 | 14.47090 | 116715.659 | 39.74 | | ^1B3u | 3 | 0.5624342 | 15.30461 | 123440.042 | 16.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3764206 | 10.24292 | 82614.762 | 92.54 | | ^3B3u | 2 | 0.4285318 | 11.66094 | 94051.863 | 4.44 | | ^3B3u | 3 | 0.4801086 | 13.06442 | 105371.666 | 29.03 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4114543 | 11.19624 | 90303.774 | 41.02 | | ^1B2u | 2 | 0.5317957 | 14.47090 | 116715.659 | 39.74 | | ^1B2u | 3 | 0.5624342 | 15.30461 | 123440.042 | 16.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3764206 | 10.24292 | 82614.762 | 92.54 | | ^3B2u | 2 | 0.4285318 | 11.66094 | 94051.863 | 4.44 | | ^3B2u | 3 | 0.4801086 | 13.06442 | 105371.666 | 29.03 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4691717 | 12.76681 | 102971.286 | 0.02 | | ^1B1g | 2 | 0.5270492 | 14.34174 | 115673.922 | 0.20 | | ^1B1g | 3 | 0.5434041 | 14.78678 | 119263.414 | 1.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4031664 | 10.97072 | 88484.802 | 0.32 | | ^3B1g | 2 | 0.4547235 | 12.37366 | 99800.265 | 1.03 | | ^3B1g | 3 | 0.5196074 | 14.13924 | 114040.643 | 0.71 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2546292 | 6.92881 | 55884.648 | 95.86 | | ^1B1u | 2 | 0.4002112 | 10.89030 | 87836.201 | 96.32 | | ^1B1u | 3 | 0.6160719 | 16.76417 | 135212.156 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1478961 | 4.02446 | 32459.437 | 99.36 | | ^3B1u | 2 | 0.1963536 | 5.34305 | 43094.628 | 99.32 | | ^3B1u | 3 | 0.5341936 | 14.53615 | 117241.935 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2510545 | 6.83154 | 55100.101 | 93.00 | | ^1B2g | 2 | 0.5795611 | 15.77066 | 127198.956 | 91.73 | | ^1B2g | 3 | 0.6656160 | 18.11233 | 146085.822 | 32.74 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2072383 | 5.63924 | 45483.552 | 98.49 | | ^3B2g | 2 | 0.5400740 | 14.69616 | 118532.548 | 98.38 | | ^3B2g | 3 | 0.6261232 | 17.03768 | 137418.149 | 14.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2510545 | 6.83154 | 55100.101 | 93.00 | | ^1B3g | 2 | 0.5795611 | 15.77066 | 127198.956 | 91.73 | | ^1B3g | 3 | 0.6656160 | 18.11233 | 146085.822 | 32.74 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2072383 | 5.63924 | 45483.552 | 98.49 | | ^3B3g | 2 | 0.5400740 | 14.69616 | 118532.548 | 98.38 | | ^3B3g | 3 | 0.6261232 | 17.03768 | 137418.149 | 14.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2364126 | 6.43311 | 51886.564 | 97.33 | | ^1Au | 2 | 0.2546288 | 6.92880 | 55884.557 | 95.86 | | ^1Au | 3 | 0.8469230 | 23.04595 | 185878.122 | 61.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1963528 | 5.34303 | 43094.456 | 99.32 | | ^3Au | 2 | 0.2266808 | 6.16830 | 49750.680 | 98.83 | | ^3Au | 3 | 0.6706153 | 18.24837 | 147183.040 | 1.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9024891419 2 ^1Ag -108.7764162345 3 ^1Ag -108.7600583972 1 ^3Ag -108.7302811495 2 ^3Ag -108.6958587570 3 ^3Ag -108.6046330738 1 ^1B3u -108.8920121812 2 ^1B3u -108.7716707763 3 ^1B3u -108.7410322320 1 ^3B3u -108.9270458979 2 ^3B3u -108.8749346297 3 ^3B3u -108.8233578111 1 ^1B2u -108.8920121812 2 ^1B2u -108.7716707763 3 ^1B2u -108.7410322320 1 ^3B2u -108.9270458979 2 ^3B2u -108.8749346297 3 ^3B2u -108.8233578111 1 ^1B1g -108.8342947464 2 ^1B1g -108.7764172799 3 ^1B1g -108.7600623489 1 ^3B1g -108.9003000269 2 ^3B1g -108.8487429814 3 ^3B1g -108.7838590443 1 ^1B1u -109.0488372600 2 ^1B1u -108.9032552700 3 ^1B1u -108.6873945343 1 ^3B1u -109.1555703759 2 ^3B1u -109.1071128773 3 ^3B1u -108.7692728849 1 ^1B2g -109.0524119203 2 ^1B2g -108.7239053619 3 ^1B2g -108.6378504666 1 ^3B2g -109.0962281418 2 ^3B2g -108.7633924223 3 ^3B2g -108.6773432894 1 ^1B3g -109.0524119203 2 ^1B3g -108.7239053619 3 ^1B3g -108.6378504666 1 ^3B3g -109.0962281418 2 ^3B3g -108.7633924223 3 ^3B3g -108.6773432894 1 ^1Au -109.0670538711 2 ^1Au -109.0488376757 3 ^1Au -108.4565434058 1 ^3Au -109.1071136613 2 ^3Au -109.0767856742 3 ^3Au -108.6328511721 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8371.828 1802.353 Date and time (Linux) : Wed Oct 9 10:00:42 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 19 minutes 32 seconds Total wall time used in DALTON: 30 minutes 3 seconds Date and time (Linux) : Wed Oct 9 10:00:42 2019 Host name : nazare078.cluster