************************************************************************ *************** 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 09:07:31 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-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-pVDZ 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 1.900 ******************************************************************* *********** 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-pVDZ" 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 0.95000000 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 0.9500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.077874 0.000000 1.000000 0.000000 IC 7.077874 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71402.65 MHz ( 2.381736 cm-1) @ Nuclear repulsion energy : 25.789473684211 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 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 -15.723382 -1.394222 -0.453891 Huckel EHT eigenvalues for symmetry : 2 -0.667020 Huckel EHT eigenvalues for symmetry : 3 -0.667020 Huckel EHT eigenvalues for symmetry : 5 -15.705435 -0.804733 -0.195938 Huckel EHT eigenvalues for symmetry : 6 -0.350380 Huckel EHT eigenvalues for symmetry : 7 -0.350380 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:07:31 2019 Host name : nazare020.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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** 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 -108.535106424 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006056 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.921083552 4.94D-01 -3.86D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990024 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.933310145 9.75D-02 -1.22D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.996221 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.934025310 1.68D-02 -7.15D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995763 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.934048038 1.48D-03 -2.27D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995865 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.934048210 1.06D-04 -1.72D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995860 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.934048211 1.19D-05 -6.43D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995861 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.934048211 1.39D-06 -1.46D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995861 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.934048211 3.04D-07 -2.56D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.934048210780 3.04D-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 -15.65915438 -1.54043959 -0.63374742 0.77736563 0.88538805 1.72924840 2.85983542 3.87265057 2 B3u -0.65130150 0.84232558 1.98666836 3 B2u -0.65130150 0.84232558 1.98666836 4 B1g 1.72924840 5 B1u -15.65288015 -0.74344514 0.61462839 1.23890857 1.71808840 2.36622803 3.57100464 4.32085940 6 B2g 0.22701723 1.07528583 3.10169225 7 B3g 0.22701723 1.07528583 3.10169225 8 Au 2.36622803 E(LUMO) : 0.22701723 au (symmetry 6) - E(HOMO) : -0.63374742 au (symmetry 1) ------------------------------------------ gap : 0.86076465 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.934048210780 @ Nuclear repulsion: 25.789473684211 @ Electronic energy: -134.723521894991 @ Final gradient norm: 0.000000303810 Date and time (Linux) : Wed Oct 9 09:07:31 2019 Host name : nazare020.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 0.7069 -0.0198 -0.0085 0.2395 -0.3388 -0.0000 0.3483 2 N :s 0.0039 0.6556 0.1962 0.9021 -1.4663 -0.0000 0.7677 3 N :s -0.0001 -0.2119 0.2427 -0.8133 1.9592 0.0000 -1.0436 4 N :pz -0.0027 -0.3528 0.6665 -0.5071 -0.5677 -0.0000 -0.4357 5 N :pz 0.0017 0.1330 -0.1063 1.2084 0.6210 -0.0000 0.8425 6 N :dxx -0.0010 -0.0072 0.0042 0.0338 -0.1023 -0.3189 0.4149 7 N :dyy -0.0010 -0.0072 0.0042 0.0338 -0.1023 0.3189 0.4149 8 N :dzz -0.0003 0.0197 -0.0183 0.0749 -0.1273 0.0000 -0.3380 Orbital 8 1 N :s 0.4327 2 N :s 2.8271 3 N :s -0.8576 4 N :pz -0.1886 5 N :pz 0.1962 6 N :dxx -0.4366 7 N :dyy -0.4366 8 N :dzz -0.7163 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6414 -0.9017 0.4897 2 N :px -0.0618 1.0339 -0.3171 3 N :dxz -0.0497 0.1030 0.6002 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6414 -0.9017 0.4897 2 N :py -0.0618 1.0339 -0.3171 3 N :dyz -0.0497 0.1030 0.6002 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6379 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7084 -0.0013 0.0150 0.3690 -0.6017 0.0000 0.4651 2 N :s 0.0056 0.6225 -0.3405 1.1509 -2.5560 0.0000 1.8803 3 N :s -0.0027 0.0678 -4.8705 -4.6724 9.0911 -0.0000 1.8469 4 N :pz -0.0040 0.3444 -0.0081 0.8911 0.4449 -0.0000 -2.0519 5 N :pz 0.0022 -0.0339 3.0198 0.8295 -3.4244 0.0000 -0.4849 6 N :dxx -0.0008 0.0030 0.0097 0.0253 -0.1800 0.4026 -0.3065 7 N :dyy -0.0008 0.0030 0.0097 0.0253 -0.1800 -0.4026 -0.3065 8 N :dzz 0.0003 -0.0088 -0.0508 0.2234 0.1162 0.0000 0.7221 Orbital 8 1 N :s -0.2509 2 N :s 0.6551 3 N :s 4.5698 4 N :pz 0.7462 5 N :pz -1.8705 6 N :dxx -0.6492 7 N :dyy -0.6492 8 N :dzz -0.7219 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6110 1.0891 -0.5962 2 N :px 0.4877 -1.7241 -0.2486 3 N :dxz 0.0118 0.1100 1.2119 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6110 1.0891 -0.5962 2 N :py 0.4877 -1.7241 -0.2486 3 N :dyz 0.0118 0.1100 1.2119 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8052 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:07:31 2019 Host name : nazare020.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 -15.6592 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6529 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 : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.2191245079511219 Iter. 1: Coupled cluster CC2 energy : -109.2190465189741531 Iter. 2: Coupled cluster CC2 energy : -109.2220047199032109 Iter. 3: Coupled cluster CC2 energy : -109.2223240520568481 Iter. 4: Coupled cluster CC2 energy : -109.2223119488400442 Iter. 5: Coupled cluster CC2 energy : -109.2223126549489081 Iter. 6: Coupled cluster CC2 energy : -109.2223127608144608 Iter. 7: Coupled cluster CC2 energy : -109.2223127535773557 CC2 energy converged to within 0.10D-07 is -109.222312753577 Final 2-norm of the CC vector function: 2.38952467D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9340482108 Total MP2 energy: -109.2191245080 Total CC2 energy: -109.2223127536 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9544426727 25.9717062725 2 0.9938835568 27.0449473242 3 1.0768521943 29.3026387962 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.267870080903137 @@ 1 2 -108.228429196771089 @@ 1 3 -108.145460559287756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9377 % Double Excitation Contribution : 5.0623 % ||T1||/||T2|| : 4.3306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.932070 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.048219 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.103052 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.103068 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7177 % Double Excitation Contribution : 4.2823 % ||T1||/||T2|| : 4.7278 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 | 6 | | 0.936265 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.045966 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.054418 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.054417 | | 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | 0.045147 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093545 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9334 % Double Excitation Contribution : 5.0666 % ||T1||/||T2|| : 4.3286 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 | 7 | | -0.892629 | | 2 2 | 1 1 | 11 | | 0.259217 | | 3 3 | 1 1 | 13 | | 0.259289 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.046094 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.046091 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | -0.090563 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | -0.090563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194868 Printed all double excitations greater than 0.045018 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8794846176 23.9319938371 2 0.9635681020 26.2200218355 3 1.0056610070 27.3654280474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.342828135948267 @@ 1 2 -108.258744651594341 @@ 1 3 -108.216651746541672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2623 % Double Excitation Contribution (+/-): 0.2090 % / 0.5287 % ||T1||/||T2|| : 11.5998 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 | 6 | | 0.402863 | | 1 1 | 2 2 | 7 | | 0.319652 | | 5 5 | 1 1 | 15 | | 0.835515 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.018916 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029728 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.018915 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7284 % Double Excitation Contribution (+/-): 0.4259 % / 0.8457 % ||T1||/||T2|| : 8.8114 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 | 6 | | 0.845342 | | 1 1 | 2 2 | 7 | | -0.353573 | | 2 2 | 1 1 | 11 | | -0.219333 | | 3 3 | 1 1 | 13 | | -0.219334 | | 5 5 | 1 1 | 15 | | -0.205743 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.032890 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.032889 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041159 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7746 % Double Excitation Contribution (+/-): 0.8354 % / 1.3900 % ||T1||/||T2|| : 6.6284 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 | 6 | | -0.326028 | | 1 1 | 2 2 | 7 | | -0.643109 | | 2 2 | 1 1 | 11 | | -0.340572 | | 3 3 | 1 1 | 13 | | -0.340575 | | 5 5 | 1 1 | 15 | | 0.463094 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.041591 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.048671 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.041591 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.048672 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.039208 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5610702692 15.2674986632 2 1.0039571063 27.3190625503 3 1.0726364902 29.1879236536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.661242484407111 @@ 2 2 -108.218355647260395 @@ 2 3 -108.149676263335564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3574 % Double Excitation Contribution : 5.6426 % ||T1||/||T2|| : 4.0893 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 | 11 | | 0.962944 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.051077 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138662 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.109841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194275 Printed all double excitations greater than 0.047509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6968 % Double Excitation Contribution : 4.3032 % ||T1||/||T2|| : 4.7158 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 | 3 | | 0.974960 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.049871 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.061592 | | 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.046459 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.083754 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.084457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0995 % Double Excitation Contribution : 1.9005 % ||T1||/||T2|| : 7.1846 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 | 5 | | 0.979360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.035587 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.028734 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.051430 | | 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.027743 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.035592 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.033923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027571 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4547044429 12.3731372967 2 0.9789764848 26.6393052614 3 1.0327928770 28.1037237860 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.767608310713470 @@ 2 2 -108.243336268741956 @@ 2 3 -108.189519876552495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8193 % Double Excitation Contribution (+/-): 0.3057 % / 0.8750 % ||T1||/||T2|| : 9.1486 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 | 11 | | 0.983799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.024229 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036005 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.036041 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.049460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.3926 % / 0.8783 % ||T1||/||T2|| : 8.8141 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 | 3 | | 0.961783 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.032885 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.028095 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.026479 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039356 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4977 % Double Excitation Contribution (+/-): 0.1160 % / 0.3863 % ||T1||/||T2|| : 14.0739 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 | 5 | | 0.958904 | | 1 2 | 2 1 | 6 | | -0.200143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.017044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014175 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5610702692 15.2674986632 2 1.0039571063 27.3190625503 3 1.0726364902 29.1879236536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.661242484407111 @@ 3 2 -108.218355647260381 @@ 3 3 -108.149676263335564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3574 % Double Excitation Contribution : 5.6426 % ||T1||/||T2|| : 4.0893 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 | 11 | | 0.962944 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.051077 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.109841 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194275 Printed all double excitations greater than 0.047509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6968 % Double Excitation Contribution : 4.3032 % ||T1||/||T2|| : 4.7158 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 | 3 | | 0.974960 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.061592 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.049871 | | 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.046459 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.084457 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.083754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0995 % Double Excitation Contribution : 1.9005 % ||T1||/||T2|| : 7.1846 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 | 6 | | 0.979360 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.035587 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.051430 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.028734 | | 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.027743 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.033923 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.035592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4547044429 12.3731372967 2 0.9789764848 26.6393052614 3 1.0327928770 28.1037237860 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.767608310713456 @@ 3 2 -108.243336268741942 @@ 3 3 -108.189519876552495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8193 % Double Excitation Contribution (+/-): 0.3057 % / 0.8750 % ||T1||/||T2|| : 9.1486 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 | 11 | | 0.983799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.024229 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049460 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036005 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.036041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.3926 % / 0.8783 % ||T1||/||T2|| : 8.8141 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 | 3 | | 0.961783 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.032885 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.028095 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.026479 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039388 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4977 % Double Excitation Contribution (+/-): 0.1160 % / 0.3863 % ||T1||/||T2|| : 14.0739 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 | 6 | | 0.958904 | | 1 3 | 2 1 | 7 | | -0.200143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.017044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014175 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.365 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0803154768 29.3968795079 2 1.0833310569 29.4789376165 3 1.7027450492 46.3340497448 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.141997276751439 @@ 4 2 -108.138981696656174 @@ 4 3 -107.519567704397858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1159 % Double Excitation Contribution : 2.8841 % ||T1||/||T2|| : 5.8029 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 | 5 | | 0.696734 | | 3 2 | 1 1 | 3 | | 0.696734 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.042473 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.051045 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.042473 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.051045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3846 % Double Excitation Contribution : 2.6154 % ||T1||/||T2|| : 6.1020 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 | 5 | | -0.697727 | | 3 2 | 1 1 | 3 | | 0.697727 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.042568 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.045591 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.042568 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.045591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2799 % Double Excitation Contribution : 87.7201 % ||T1||/||T2|| : 0.3742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.350105 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.933991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.070085 Printed all double excitations greater than 0.187318 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 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 1.0574167849 28.7737744048 2 1.0837884291 29.4913833472 3 1.7215292951 46.8451950778 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.164895968646945 @@ 4 2 -108.138524324451780 @@ 4 3 -107.500783458471631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3000 % Double Excitation Contribution (+/-): 0.1284 % / 0.5716 % ||T1||/||T2|| : 11.9102 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 | 5 | | 0.704548 | | 3 2 | 1 1 | 3 | | 0.704548 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.018343 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.022604 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.018343 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.022604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.1343 % / 0.6769 % ||T1||/||T2|| : 11.0577 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 | 5 | | -0.704163 | | 3 2 | 1 1 | 3 | | 0.704163 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.018671 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.025819 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.018671 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.025819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4807862253 13.0828587001 2 0.6905046739 18.7895879811 3 0.8456655233 23.0117294677 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.741526528256699 @@ 5 2 -108.531808079647092 @@ 5 3 -108.376647230276177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2076 % Double Excitation Contribution : 1.7924 % ||T1||/||T2|| : 7.4021 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 | 13 | | 0.695729 | | 7 3 | 1 1 | 16 | | -0.695729 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.031371 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030286 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.030286 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.031371 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035875 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.028691 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.035875 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.028691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9055 % Double Excitation Contribution : 2.0945 % ||T1||/||T2|| : 6.8370 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 | 13 | | 0.678021 | | 7 3 | 1 1 | 16 | | 0.678021 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.031342 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030162 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030162 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.031342 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.037218 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.032045 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037218 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.032045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6371 % Double Excitation Contribution : 4.3629 % ||T1||/||T2|| : 4.6820 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 | 7 | | 0.973922 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.055528 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.048810 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089892 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041775 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3776947881 10.2775979923 2 0.4221091523 11.4861743219 3 0.7987183270 21.7342312721 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.844617965504980 @@ 5 2 -108.800203601273921 @@ 5 3 -108.423594426557401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6134 % Double Excitation Contribution (+/-): 0.1227 % / 0.2639 % ||T1||/||T2|| : 16.0514 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 | 13 | | 0.694325 | | 7 3 | 1 1 | 16 | | 0.694325 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003337 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003337 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004420 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004904 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004420 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004904 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004032 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004474 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002519 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003385 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003271 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003383 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004612 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006628 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.002764 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.004830 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011479 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004212 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009748 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003422 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003266 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005487 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003107 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.002810 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004032 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003385 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.002764 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004830 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009748 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009867 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004474 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011479 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004212 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.002519 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003271 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003383 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004612 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006628 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010377 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003633 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003266 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003422 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004222 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004577 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004222 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005487 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003107 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002810 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004577 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003889 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003939 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002566 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004426 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002869 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005367 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005367 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009046 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002902 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009046 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004584 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003331 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002949 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005796 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002990 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.002806 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002820 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003347 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004340 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003960 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.008504 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003107 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004142 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006696 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002977 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008504 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002820 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002783 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003020 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007898 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003834 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003889 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003939 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002566 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004426 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009046 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002869 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005367 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009046 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002902 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004584 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003331 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002949 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005367 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005796 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002806 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008504 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002820 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004142 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006696 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002977 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003347 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004340 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003107 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003960 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008504 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002990 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002820 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.007898 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002783 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003020 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003834 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003385 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003385 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003633 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009867 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.002487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5936 % Double Excitation Contribution (+/-): 0.1016 % / 0.3048 % ||T1||/||T2|| : 15.6538 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 | 13 | | -0.697085 | | 7 3 | 1 1 | 16 | | 0.697085 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003325 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003325 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004222 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005101 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004222 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005101 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004102 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011671 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003329 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002648 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003663 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003376 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003488 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004873 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006569 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003152 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004969 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011683 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.004241 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003504 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.012188 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004140 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005164 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003442 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.002815 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004102 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003663 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003152 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004969 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009184 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.005586 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011671 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011683 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004241 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002693 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003329 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.002648 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003488 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004873 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006569 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.012188 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003561 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004140 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003504 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002693 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004187 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004385 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004187 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005164 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003442 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002815 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004385 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003953 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004012 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002648 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004489 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002997 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005215 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009101 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002994 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004420 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004785 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003467 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002988 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005893 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002988 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.002821 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002654 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003775 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003127 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004735 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003252 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.004198 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003746 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008211 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004264 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002949 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004087 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007584 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003359 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002867 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.002841 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003034 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003874 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003780 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.002577 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003953 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004012 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002648 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004489 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004420 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002997 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005215 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009101 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002994 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004785 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003467 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002988 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004264 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005893 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | 0.002729 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003775 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002821 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003252 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008211 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002867 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003874 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.002577 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004087 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007584 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003127 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004735 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002949 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004198 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002988 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002654 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003746 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002841 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003034 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003780 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004461 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004836 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002838 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002623 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004006 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004593 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004461 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004836 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002838 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002623 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009184 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003561 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005586 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004006 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.002550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8290 % Double Excitation Contribution (+/-): 0.3749 % / 0.7961 % ||T1||/||T2|| : 9.1867 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 | 7 | | 0.969238 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040243 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040243 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.027384 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021643 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4098863643 11.1535753413 2 0.9490450388 25.8248291832 3 1.1008316420 29.9551527618 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.812426389279452 @@ 6 2 -108.273267714782207 @@ 6 3 -108.121481111544767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0600 % Double Excitation Contribution : 3.9400 % ||T1||/||T2|| : 4.9377 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 | 4 | | 0.971032 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054114 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.110410 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0663 % Double Excitation Contribution : 2.9337 % ||T1||/||T2|| : 5.7521 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 | 7 | | 0.981014 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.045736 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.040710 | | 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.037533 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.044250 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.044499 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.042161 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.059896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7056 % Double Excitation Contribution : 5.2944 % ||T1||/||T2|| : 4.2294 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 | 14 | | 0.951972 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.056570 | | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | 0.057735 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092254 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.093415 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046019 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3539546811 9.6315968195 2 0.9222677093 25.0961809820 3 1.0819854791 29.4423225811 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.868358072508073 @@ 6 2 -108.300045044283891 @@ 6 3 -108.140327274488683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2835 % / 0.6794 % ||T1||/||T2|| : 10.1419 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 | 4 | | 0.985128 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030812 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042363 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2026 % Double Excitation Contribution (+/-): 0.2099 % / 0.5875 % ||T1||/||T2|| : 11.1537 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 | 7 | | 0.975266 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.019150 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.021256 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.023535 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.020198 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.018656 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.020328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.3650 % / 0.9273 % ||T1||/||T2|| : 8.7399 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 | 14 | | 0.952978 | | 6 1 | 2 2 | 5 | | -0.251093 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.028683 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040962 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.033810 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.039740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4098863643 11.1535753413 2 0.9490450388 25.8248291832 3 1.1008316420 29.9551527618 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.812426389279452 @@ 7 2 -108.273267714782207 @@ 7 3 -108.121481111544753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0600 % Double Excitation Contribution : 3.9400 % ||T1||/||T2|| : 4.9377 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 | 4 | | 0.971032 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054114 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087641 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.110410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0663 % Double Excitation Contribution : 2.9337 % ||T1||/||T2|| : 5.7521 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 | 8 | | 0.981014 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.040710 | | 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.037533 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.045736 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.044250 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.042161 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.044499 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.059896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7056 % Double Excitation Contribution : 5.2944 % ||T1||/||T2|| : 4.2294 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 | 14 | | 0.951972 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.093415 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092254 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.056570 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | 0.057735 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046019 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3539546811 9.6315968195 2 0.9222677093 25.0961809820 3 1.0819854791 29.4423225811 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.868358072508073 @@ 7 2 -108.300045044283891 @@ 7 3 -108.140327274488683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.2835 % / 0.6794 % ||T1||/||T2|| : 10.1419 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 | 4 | | 0.985128 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030723 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042363 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2026 % Double Excitation Contribution (+/-): 0.2099 % / 0.5875 % ||T1||/||T2|| : 11.1537 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 | 8 | | 0.975266 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.019150 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.021256 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.020328 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.020198 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.023535 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.018656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7078 % Double Excitation Contribution (+/-): 0.3650 % / 0.9273 % ||T1||/||T2|| : 8.7399 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 | 14 | | 0.952978 | | 7 1 | 2 2 | 5 | | -0.251093 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.033810 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.039740 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.028683 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022735 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4623479188 12.5811268563 2 0.4807861077 13.0828555001 3 1.2893750647 35.0856802754 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.759964834810120 @@ 8 2 -108.741526645852417 @@ 8 3 -107.932937688908680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5792 % Double Excitation Contribution : 1.4208 % ||T1||/||T2|| : 8.3298 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 | 6 | | 0.695720 | | 7 2 | 1 1 | 3 | | -0.695716 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006579 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006579 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008332 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010256 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008332 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010255 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009732 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005310 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013311 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015665 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010281 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019993 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009257 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011933 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007637 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.011099 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008525 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008526 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011932 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007636 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009731 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005309 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010280 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019995 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013312 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015663 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009258 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.011100 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008767 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008411 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008766 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008411 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008046 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008204 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005495 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009278 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018973 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005200 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011253 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018973 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010012 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005049 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006156 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011254 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.004880 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.007603 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006380 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005712 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005143 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008498 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008498 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007603 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006380 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.017457 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017457 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005712 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007792 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005143 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008046 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008204 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005495 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009277 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005200 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011254 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011253 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018972 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018972 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010010 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005049 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006156 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.004879 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007603 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006380 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005712 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006380 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005142 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008498 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008498 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.007603 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017456 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005712 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005143 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.017456 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007792 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010327 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006947 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016817 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005310 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.005047 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009257 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007157 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013366 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010608 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006916 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005790 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009732 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.011571 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011221 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008541 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.005348 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015984 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006891 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009732 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010328 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005309 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009257 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008541 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006890 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.011572 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.005348 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011220 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006950 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.005047 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007157 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013366 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006915 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005790 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016817 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015984 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2076 % Double Excitation Contribution : 1.7924 % ||T1||/||T2|| : 7.4020 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 | 6 | | 0.695728 | | 7 2 | 1 1 | 3 | | 0.695729 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035881 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.028689 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035881 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.028689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198199 Printed all double excitations greater than 0.026776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1222 % Double Excitation Contribution : 4.8778 % ||T1||/||T2|| : 4.4160 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 | 7 | | 0.684923 | | 7 2 | 2 1 | 4 | | 0.685104 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.057900 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.069457 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.069470 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.057888 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.047965 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.056336 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.056325 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044172 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4221098647 11.4861937076 2 0.4595199802 12.5041747322 3 1.2726755414 34.6312631307 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.800202888862756 @@ 8 2 -108.762792773420742 @@ 8 3 -107.949637212211471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5936 % Double Excitation Contribution (+/-): 0.1016 % / 0.3048 % ||T1||/||T2|| : 15.6546 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 | 6 | | 0.697076 | | 7 2 | 1 1 | 3 | | 0.697094 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003325 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003325 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004222 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005101 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004221 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005101 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003665 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005996 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007208 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.006957 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008703 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004124 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003526 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.005774 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004118 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003561 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004118 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004123 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003526 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003666 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009182 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.006959 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005585 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008703 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005995 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007208 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.005776 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004385 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004187 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004384 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004187 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003953 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004012 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002647 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004489 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009101 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.002996 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004420 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002994 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004782 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003467 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002987 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005215 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005893 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002988 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.002821 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.002867 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.003876 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.002578 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004264 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003776 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003127 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004734 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003252 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004199 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004006 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002949 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004086 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.007584 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003358 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008211 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002653 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.002840 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003035 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003780 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003745 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003954 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004012 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002648 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004490 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.002996 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005215 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004420 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002994 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009102 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004782 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003467 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002987 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005893 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | -0.002729 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003775 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.002821 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003252 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002653 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003745 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004264 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004086 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.007584 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003358 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003127 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004734 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002948 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004198 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008211 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002988 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.002867 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.002578 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.003876 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004006 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.002841 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003035 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003780 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003152 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.004968 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003327 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008274 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004101 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002837 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002623 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.004594 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003376 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003487 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004872 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006568 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005163 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003442 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.002815 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004461 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004836 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006423 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004040 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003986 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.002648 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006200 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003390 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004101 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004460 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004836 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003152 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.004969 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002837 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002623 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004593 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009182 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003988 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005585 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003389 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006424 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.002648 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004039 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003328 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003376 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003487 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004872 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006568 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003442 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.002815 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008273 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003561 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006200 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199593 Printed all double excitations greater than 0.002550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4433 % Double Excitation Contribution (+/-): 0.1265 % / 0.4301 % ||T1||/||T2|| : 13.3655 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 | 6 | | 0.698699 | | 7 2 | 1 1 | 3 | | -0.698660 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017607 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.1935 % / 1.0021 % ||T1||/||T2|| : 9.0905 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 | 7 | | 0.694895 | | 7 2 | 2 1 | 4 | | 0.694852 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.023888 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.029653 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.029647 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.023893 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.022731 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.022740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2223127535773557 Iter. 1: Coupled cluster CCSD energy : -109.2197844316546735 Iter. 2: Coupled cluster CCSD energy : -109.2262821770168273 Iter. 3: Coupled cluster CCSD energy : -109.2270071213759621 Iter. 4: Coupled cluster CCSD energy : -109.2272822410434685 Iter. 5: Coupled cluster CCSD energy : -109.2273183530906380 Iter. 6: Coupled cluster CCSD energy : -109.2273205866163863 Iter. 7: Coupled cluster CCSD energy : -109.2273215604138557 Iter. 8: Coupled cluster CCSD energy : -109.2273215399041391 Iter. 9: Coupled cluster CCSD energy : -109.2273215203346410 Iter. 10: Coupled cluster CCSD energy : -109.2273215107113487 CCSD energy converged to within 0.10D-07 is -109.227321510711 Final 2-norm of the CC vector function: 2.47874933D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2223127536 Total CCSD energy: -109.2273215107 +--------------------------------------------+ ! 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: 1001 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 0.9027658482 24.5655083462 2 0.9077303784 24.7006000848 3 0.9575141177 26.0552845437 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.324555662540732 @@ 1 2 -108.319591132344911 @@ 1 3 -108.269807392993243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1087 % Double Excitation Contribution : 75.8913 % ||T1||/||T2|| : 0.5636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.466780 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.262644 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.262646 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.455432 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.455439 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.282435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.098201 Printed all double excitations greater than 0.174231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4605 % Double Excitation Contribution : 96.5395 % ||T1||/||T2|| : 0.1893 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 | 6 | | 0.085559 | | 1 1 | 2 2 | 7 | | 0.094359 | | 2 2 | 1 1 | 11 | | -0.090741 | | 3 3 | 1 1 | 13 | | -0.090747 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.328690 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.328694 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.281190 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.281217 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.672976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.037205 Printed all double excitations greater than 0.196509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6608 % Double Excitation Contribution : 14.3392 % ||T1||/||T2|| : 2.4442 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 | 6 | | 0.298781 | | 2 2 | 1 1 | 11 | | -0.203501 | | 3 3 | 1 1 | 13 | | -0.203514 | | 5 5 | 1 1 | 15 | | 0.824087 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091433 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091434 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.136676 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.136676 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.170760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.185106 Printed all double excitations greater than 0.075734 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.8745372481 23.7973690653 2 0.9613899139 26.1607503228 3 1.0079767996 27.4284439682 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.352784262563574 @@ 1 2 -108.265931596809523 @@ 1 3 -108.219344711126368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7760 % Double Excitation Contribution (+/-): 0.1415 % / 1.0825 % ||T1||/||T2|| : 8.9831 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 | 6 | | 0.416801 | | 1 1 | 2 2 | 7 | | 0.337976 | | 5 5 | 1 1 | 15 | | 0.819461 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033964 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033964 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037027 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5556 % Double Excitation Contribution (+/-): 0.3603 % / 1.0841 % ||T1||/||T2|| : 8.2603 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 | 6 | | 0.802011 | | 1 1 | 2 2 | 7 | | -0.421581 | | 2 2 | 1 1 | 11 | | -0.251118 | | 3 3 | 1 1 | 13 | | -0.251117 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024730 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024730 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042399 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution (+/-): 1.0991 % / 1.3275 % ||T1||/||T2|| : 6.3411 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 | 6 | | -0.390597 | | 1 1 | 2 2 | 7 | | -0.268082 | | 2 2 | 1 1 | 11 | | -0.537225 | | 3 3 | 1 1 | 13 | | -0.537231 | | 5 5 | 1 1 | 15 | | 0.407931 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.036258 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.036258 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.078379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197559 Printed all double excitations greater than 0.031155 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.5456407907 14.8476411975 2 0.9469398343 25.7675436549 3 0.9984420165 27.1689893234 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.681680719968412 @@ 2 2 -108.280381676409334 @@ 2 3 -108.228879494173569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5068 % Double Excitation Contribution : 11.4932 % ||T1||/||T2|| : 2.7750 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 | 11 | | 0.932044 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.234910 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.134600 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.098979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188156 Printed all double excitations greater than 0.067803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8910 % Double Excitation Contribution : 85.1090 % ||T1||/||T2|| : 0.4183 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 | 3 | | -0.312168 | | 6 5 | 1 1 | 11 | | 0.215017 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.594704 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.629315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.077178 Printed all double excitations greater than 0.184509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1733 % Double Excitation Contribution : 26.8267 % ||T1||/||T2|| : 1.6516 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 | 3 | | 0.849532 | +-----------------------------------------------------------------------------+ | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.379926 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.241298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.171083 Printed all double excitations greater than 0.103589 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.4492557964 12.2248720831 2 0.8674549165 23.6046490171 3 0.9459479327 25.7405526403 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.778065714358434 @@ 2 2 -108.359866594231690 @@ 2 3 -108.281373577973540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3280 % Double Excitation Contribution (+/-): 0.2259 % / 1.4461 % ||T1||/||T2|| : 7.6686 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 | 11 | | 0.980909 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026241 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039503 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034012 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.070931 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3080 % Double Excitation Contribution (+/-): 16.3683 % / 76.3237 % ||T1||/||T2|| : 0.2808 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 | 3 | | -0.254248 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.564718 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.390702 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.619053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.054066 Printed all double excitations greater than 0.192553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6742 % Double Excitation Contribution (+/-): 35.6412 % / 59.6846 % ||T1||/||T2|| : 0.2214 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 | 3 | | -0.140077 | | 6 5 | 1 1 | 11 | | 0.153182 | | 6 5 | 2 1 | 12 | | 0.050013 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.577104 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.567831 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.477806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.043240 Printed all double excitations greater than 0.195270 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.5456407907 14.8476411975 2 0.9469398343 25.7675436549 3 0.9984420165 27.1689893234 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.681680719968412 @@ 3 2 -108.280381676409320 @@ 3 3 -108.228879494173555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5068 % Double Excitation Contribution : 11.4932 % ||T1||/||T2|| : 2.7750 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 | 11 | | 0.932044 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.134600 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.234910 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.098979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188156 Printed all double excitations greater than 0.067803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8910 % Double Excitation Contribution : 85.1090 % ||T1||/||T2|| : 0.4183 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 | 3 | | -0.312168 | | 7 5 | 1 1 | 11 | | 0.215017 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.594704 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.629315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.077178 Printed all double excitations greater than 0.184509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1733 % Double Excitation Contribution : 26.8267 % ||T1||/||T2|| : 1.6516 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 | 3 | | 0.849532 | +-----------------------------------------------------------------------------+ | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.241298 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.379926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.171083 Printed all double excitations greater than 0.103589 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.4492557964 12.2248720831 2 0.8674549165 23.6046490171 3 0.9459479327 25.7405526403 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.778065714358434 @@ 3 2 -108.359866594231676 @@ 3 3 -108.281373577973540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3280 % Double Excitation Contribution (+/-): 0.2259 % / 1.4461 % ||T1||/||T2|| : 7.6686 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 | 11 | | 0.980909 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026241 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.070931 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039503 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034012 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3080 % Double Excitation Contribution (+/-): 16.3683 % / 76.3237 % ||T1||/||T2|| : 0.2808 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 | 3 | | -0.254248 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.564718 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.390702 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.619053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.054066 Printed all double excitations greater than 0.192553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6742 % Double Excitation Contribution (+/-): 35.6412 % / 59.6846 % ||T1||/||T2|| : 0.2214 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 | 3 | | -0.140077 | | 7 5 | 1 1 | 11 | | 0.153182 | | 7 5 | 2 1 | 12 | | 0.050013 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.567831 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.577104 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.477806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.043240 Printed all double excitations greater than 0.195270 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 0.8854746669 24.0949913700 2 1.0295029439 28.0142001509 3 1.0485706027 28.5330575426 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.341846843783898 @@ 4 2 -108.197818566843736 @@ 4 3 -108.178750907963803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3331 % Double Excitation Contribution : 99.6669 % ||T1||/||T2|| : 0.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.050387 | | 8 5 | 1 1 | 7 | | 0.027260 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.449860 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.868864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.011542 Printed all double excitations greater than 0.199667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3185 % Double Excitation Contribution : 39.6815 % ||T1||/||T2|| : 1.2329 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 | 5 | | 0.547329 | | 3 2 | 1 1 | 3 | | 0.547329 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.235190 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.323976 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.323976 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.235190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.155330 Printed all double excitations greater than 0.125986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3599 % Double Excitation Contribution : 21.6401 % ||T1||/||T2|| : 1.9029 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 | 5 | | -0.625152 | | 3 2 | 1 1 | 3 | | 0.625152 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.199331 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.199331 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.199331 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.199331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.177042 Printed all double excitations greater than 0.093038 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 0.8559374049 23.2912415836 2 0.9110010622 24.7895999184 3 0.9675615972 26.3286903695 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.371384105840420 @@ 4 2 -108.316320448541902 @@ 4 3 -108.259759913463640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0005 % Double Excitation Contribution (+/-): 0.5852 % / 99.4144 % ||T1||/||T2|| : 0.0021 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 | 5 | | 0.000868 | | 2 3 | 2 1 | 6 | | 0.001228 | | 3 2 | 1 1 | 3 | | -0.000868 | | 3 2 | 2 1 | 4 | | -0.001228 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.442355 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.869756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.000425 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8214 % Double Excitation Contribution (+/-): 0.0711 % / 98.1075 % ||T1||/||T2|| : 0.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.094218 | | 3 2 | 1 1 | 3 | | -0.094218 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457043 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.499501 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.499501 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.457043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.026992 Printed all double excitations greater than 0.198170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8654 % Double Excitation Contribution (+/-): 0.2132 % / 90.9214 % ||T1||/||T2|| : 0.3119 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 | 5 | | 0.208043 | | 3 2 | 1 1 | 3 | | -0.208043 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.410095 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.504945 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.504945 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.410095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.059550 Printed all double excitations greater than 0.190929 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.4714126599 12.8277910087 2 0.6914766236 18.8160360777 3 0.8474986118 23.0616103419 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.755908850857949 @@ 5 2 -108.535844887084153 @@ 5 3 -108.379822898955567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8432 % Double Excitation Contribution : 3.1568 % ||T1||/||T2|| : 5.5388 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 | 13 | | 0.690519 | | 7 3 | 1 1 | 16 | | -0.690519 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037070 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.038158 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.038158 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037070 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065178 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.041050 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065178 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.041050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0021 % Double Excitation Contribution : 2.9979 % ||T1||/||T2|| : 5.6883 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 | 13 | | 0.672658 | | 7 3 | 1 1 | 16 | | 0.672658 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057679 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044181 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057679 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.044181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2671 % Double Excitation Contribution : 5.7329 % ||T1||/||T2|| : 4.0550 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 | 7 | | 0.963797 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.074488 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.048511 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.048213 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.088004 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.088004 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.049493 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.049493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194182 Printed all double excitations greater than 0.047887 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.3660917714 9.9618638480 2 0.4149034250 11.2900965071 3 0.7949255729 21.6310251818 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.861229739300100 @@ 5 2 -108.812418085734549 @@ 5 3 -108.432395937836560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5142 % Double Excitation Contribution (+/-): 0.1258 % / 0.3600 % ||T1||/||T2|| : 14.3117 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 | 13 | | 0.693704 | | 7 3 | 1 1 | 16 | | 0.693704 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.002872 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003674 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003674 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.002872 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004655 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005073 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004655 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.002893 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.002893 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005073 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003870 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003402 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003199 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003521 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005408 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008079 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005004 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010075 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007798 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003003 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006406 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004050 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003107 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003870 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003402 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005004 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007798 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010309 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010075 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003199 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003521 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005408 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008079 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010414 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003471 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003003 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004599 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005227 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004599 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006406 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004050 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003107 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005227 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004263 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004555 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002976 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005177 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003230 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002807 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007306 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003158 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007306 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010867 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003420 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010867 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005568 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003319 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002807 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003292 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004055 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003033 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003962 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003430 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003017 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005732 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002904 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.002811 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003169 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003991 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005179 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005661 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010656 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003442 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011280 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003567 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004349 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010656 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003169 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002793 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007930 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005154 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004263 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004555 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002976 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005177 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010867 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003230 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002807 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002807 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003430 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007306 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003158 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010867 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003420 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005568 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003319 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003292 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004055 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007306 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003962 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003033 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003017 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005732 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.002811 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010656 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003169 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011280 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003567 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004349 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003991 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005179 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003442 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005661 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010656 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002904 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003169 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.007930 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002793 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005154 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003402 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003402 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003471 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010309 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.002788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4827 % Double Excitation Contribution (+/-): 0.0863 % / 0.4309 % ||T1||/||T2|| : 13.8679 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 | 13 | | -0.696430 | | 7 3 | 1 1 | 16 | | 0.696430 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003887 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003887 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004543 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005141 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004543 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005141 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004269 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013492 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003666 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003179 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003632 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003387 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003325 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005218 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008033 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005735 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.009910 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.003696 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002930 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013618 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004353 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006006 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004338 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003173 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004269 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003632 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005735 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006038 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.003696 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003815 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013492 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009910 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003191 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003666 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003179 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003387 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003325 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005218 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008033 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003137 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013618 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004353 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002930 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003191 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004441 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005064 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004441 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006006 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004338 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003173 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005064 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004388 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004642 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003040 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005154 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003246 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.002878 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007247 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003181 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011093 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003482 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004579 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005516 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003510 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003611 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003029 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003920 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003614 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002991 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005614 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003021 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004458 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003562 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005427 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003976 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005815 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003741 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010446 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005217 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003171 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003268 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011867 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003620 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004443 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003382 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004134 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005069 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004388 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004642 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003040 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005154 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004579 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003246 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002878 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003614 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007247 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003181 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011093 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003482 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005516 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003510 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003611 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003920 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003029 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002991 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005217 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005614 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004458 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003976 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010446 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003382 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004134 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003268 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011867 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003620 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004443 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003562 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005427 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003171 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005815 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003021 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003741 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005069 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004648 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006481 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003207 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004243 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003867 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004004 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006747 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003424 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004648 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006481 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003207 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004243 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006038 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003867 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003815 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004004 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006747 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003137 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9948 % Double Excitation Contribution (+/-): 0.2516 % / 1.7536 % ||T1||/||T2|| : 6.9907 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 | 7 | | 0.961382 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.040712 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.040712 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.055282 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028503 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.055282 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028321 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.4073822792 11.0854357194 2 0.9337020062 25.4073240283 3 1.0162760087 27.6542769360 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.819939231520664 @@ 6 2 -108.293619504511497 @@ 6 3 -108.211045502013675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3851 % Double Excitation Contribution : 5.6149 % ||T1||/||T2|| : 4.1000 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 | 4 | | 0.962523 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.051438 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.148973 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093480 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.054013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0525 % Double Excitation Contribution : 6.9475 % ||T1||/||T2|| : 3.6597 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 | 7 | | 0.954366 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.054258 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.119417 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.079165 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.087050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.1496 % Double Excitation Contribution : 59.8504 % ||T1||/||T2|| : 0.8190 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 | 14 | | -0.214349 | | 5 2 | 1 1 | 7 | | 0.166718 | | 6 1 | 1 1 | 1 | | -0.547844 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.554493 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.170685 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.450861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.126727 Printed all double excitations greater than 0.154726 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.3514866833 9.5644391842 2 0.9087107168 24.7272764505 3 0.9682713066 26.3480025440 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.875834827404262 @@ 6 2 -108.318610793911930 @@ 6 3 -108.259050204088254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8367 % Double Excitation Contribution (+/-): 0.2241 % / 0.9392 % ||T1||/||T2|| : 9.2175 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 | 4 | | 0.983590 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031405 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053179 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029233 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0469 % Double Excitation Contribution (+/-): 0.2362 % / 1.7169 % ||T1||/||T2|| : 7.0852 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 | 7 | | 0.972060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.065955 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.028324 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.051635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.2808 % Double Excitation Contribution (+/-): 11.1437 % / 62.5755 % ||T1||/||T2|| : 0.5971 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 | 14 | | 0.223119 | | 5 2 | 1 1 | 7 | | 0.114957 | | 6 1 | 1 1 | 1 | | -0.431548 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.455674 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.321784 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.600223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.102530 Printed all double excitations greater than 0.171720 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.4073822792 11.0854357194 2 0.9337020062 25.4073240283 3 1.0162760087 27.6542769360 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.819939231520650 @@ 7 2 -108.293619504511511 @@ 7 3 -108.211045502013661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3851 % Double Excitation Contribution : 5.6149 % ||T1||/||T2|| : 4.1000 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 | 4 | | 0.962523 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.051438 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093480 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.148973 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194304 Printed all double excitations greater than 0.047391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0525 % Double Excitation Contribution : 6.9475 % ||T1||/||T2|| : 3.6597 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 | 8 | | 0.954366 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.054258 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.119417 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.079165 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.087050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.1496 % Double Excitation Contribution : 59.8504 % ||T1||/||T2|| : 0.8190 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 | 14 | | -0.214349 | | 5 3 | 1 1 | 8 | | 0.166718 | | 7 1 | 1 1 | 1 | | -0.547844 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.170685 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.554493 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.450861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.126727 Printed all double excitations greater than 0.154726 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.3514866833 9.5644391842 2 0.9087107168 24.7272764505 3 0.9682713066 26.3480025440 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.875834827404262 @@ 7 2 -108.318610793911930 @@ 7 3 -108.259050204088254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8367 % Double Excitation Contribution (+/-): 0.2241 % / 0.9392 % ||T1||/||T2|| : 9.2175 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 | 4 | | 0.983590 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029233 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053179 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031405 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0469 % Double Excitation Contribution (+/-): 0.2362 % / 1.7169 % ||T1||/||T2|| : 7.0852 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 | 8 | | 0.972060 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.065955 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.028324 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.051635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.2808 % Double Excitation Contribution (+/-): 11.1437 % / 62.5755 % ||T1||/||T2|| : 0.5971 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 | 14 | | 0.223119 | | 5 3 | 1 1 | 8 | | 0.114957 | | 7 1 | 1 1 | 1 | | -0.431548 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.321784 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.455674 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.600223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.102530 Printed all double excitations greater than 0.171720 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 0.4574477329 12.4477860153 2 0.4714124248 12.8277846134 3 1.1016170327 29.9765243287 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.769873777833368 @@ 8 2 -108.755909085882664 @@ 8 3 -108.125704478023906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0342 % Double Excitation Contribution : 1.9658 % ||T1||/||T2|| : 7.0619 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 | 6 | | 0.693537 | | 7 2 | 1 1 | 3 | | -0.693537 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007188 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007188 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008691 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009912 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008691 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009912 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012540 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008553 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.016168 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014997 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.011238 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021216 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013622 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014846 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007191 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013062 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008308 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008308 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014846 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007191 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012540 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008553 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.011238 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021216 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.016168 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014997 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013622 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013062 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009704 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008576 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009704 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008576 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008668 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009506 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006208 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009995 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021598 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005898 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014506 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021598 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010643 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007120 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008275 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014506 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006171 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006291 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005772 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009093 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007901 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006383 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010464 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010464 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009093 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007901 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021483 | | 2 1 5 3 | 2 2 1 1 | 15 7 | 266 | 0.005708 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021483 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006383 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010734 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008668 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009506 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006208 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009995 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005898 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014506 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014506 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021598 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021598 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010643 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007120 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008275 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006171 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006291 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005772 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009093 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007901 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006383 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007901 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010464 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010464 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009093 | | 5 1 3 2 | 6 4 1 1 | 13 8 | 474 | -0.005708 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021483 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006383 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021483 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010734 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.012110 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007933 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005877 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020175 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008553 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013622 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006557 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015824 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012011 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008177 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006472 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012540 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005946 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018061 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018391 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011843 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012540 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.012110 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008553 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013622 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011843 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005946 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018061 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007933 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005877 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006557 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015824 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008177 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006472 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020175 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018391 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.005608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8432 % Double Excitation Contribution : 3.1568 % ||T1||/||T2|| : 5.5387 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 | 6 | | 0.690520 | | 7 2 | 1 1 | 3 | | 0.690520 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065181 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041050 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065181 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0233 % Double Excitation Contribution : 99.9767 % ||T1||/||T2|| : 0.0153 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 | 6 | | 0.008612 | | 6 3 | 2 1 | 7 | | -0.006502 | | 7 2 | 1 1 | 3 | | -0.008612 | | 7 2 | 2 1 | 4 | | 0.006502 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683068 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.003052 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 0.4149034686 11.2900976946 2 0.4484248521 12.2022609399 3 0.9217880395 25.0831285041 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.812418042093469 @@ 8 2 -108.778896658608986 @@ 8 3 -108.305533471171060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4827 % Double Excitation Contribution (+/-): 0.0863 % / 0.4309 % ||T1||/||T2|| : 13.8682 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 | 6 | | 0.696426 | | 7 2 | 1 1 | 3 | | 0.696430 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003887 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003887 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004542 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005141 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004542 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005141 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003632 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005307 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006662 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008298 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008556 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003994 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003284 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007100 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004000 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004000 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003994 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003284 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003632 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006040 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008297 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003815 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008556 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005308 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006662 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003135 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007100 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005064 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004442 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005064 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004442 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004388 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004642 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003039 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005154 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011094 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003246 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.002878 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003614 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003181 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004578 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003482 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005512 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003509 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003611 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004154 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007247 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003917 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003029 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002992 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005614 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003382 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004134 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005218 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004458 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003563 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005426 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003977 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005815 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004004 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003171 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003271 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011863 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003619 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004442 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010446 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003022 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005068 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003740 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004388 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004642 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003039 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005154 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003246 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003181 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007247 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004578 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003482 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011094 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005512 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003509 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.002878 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003611 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004154 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003029 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003917 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003613 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002992 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005614 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004458 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003977 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003021 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003740 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005218 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003271 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011864 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003619 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004442 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003563 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005426 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003171 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005815 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010446 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003382 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004134 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004004 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005068 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.005729 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003656 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003180 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009942 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004269 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003208 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004244 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006747 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003387 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003327 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005218 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008035 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006010 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004338 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003174 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004648 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006482 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005479 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006321 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006200 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005448 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004269 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004648 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006482 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.005729 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003208 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004244 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006747 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006040 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003814 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005448 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005478 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006320 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003656 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003180 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003387 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003327 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005218 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008035 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004338 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003174 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003135 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009942 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006200 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0950 % Double Excitation Contribution (+/-): 0.1092 % / 0.7958 % ||T1||/||T2|| : 10.4643 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 | 6 | | 0.697067 | | 7 2 | 1 1 | 3 | | -0.697067 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033032 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.020819 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033032 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.020819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5184 % Double Excitation Contribution (+/-): 0.3807 % / 98.1010 % ||T1||/||T2|| : 0.1242 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 | 9 | | -0.076227 | | 8 1 | 1 2 | 2 | | 0.096686 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687937 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.024644 Printed all double excitations greater than 0.198476 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2273215107113487 Iter. 1: Coupled cluster CC3 energy : -109.2374568957695971 Iter. 2: Coupled cluster CC3 energy : -109.2369492964415372 Iter. 3: Coupled cluster CC3 energy : -109.2372512822179402 Iter. 4: Coupled cluster CC3 energy : -109.2372637004988292 Iter. 5: Coupled cluster CC3 energy : -109.2372650929170987 Iter. 6: Coupled cluster CC3 energy : -109.2372664327979521 Iter. 7: Coupled cluster CC3 energy : -109.2372668435895804 Iter. 8: Coupled cluster CC3 energy : -109.2372669453361596 Iter. 9: Coupled cluster CC3 energy : -109.2372669531070244 CC3 energy converged to within 0.10D-07 is -109.237266953107 Final 2-norm of the CC vector function: 1.59347456D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2273215107 Total CC3 energy: -109.2372669531 +--------------------------------------------+ ! 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: 1001 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= 0.957514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8238161968 22.4171790485 2 0.8348382142 22.7171034011 3 0.9485297113 25.8108064100 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.413450756344020 @@ 1 2 -108.402428738858106 @@ 1 3 -108.288737241762448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4017 % Double Excitation Contribution : 97.5983 % ||T1||/||T2|| : 0.1569 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 | 7 | | 0.076865 | | 5 5 | 1 1 | 15 | | -0.125714 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.248904 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.248922 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586330 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.586371 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.239280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.030995 Printed all double excitations greater than 0.197584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9439 % Double Excitation Contribution : 97.0561 % ||T1||/||T2|| : 0.1742 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 | 11 | | -0.069228 | | 3 3 | 1 1 | 13 | | -0.069228 | | 5 5 | 1 1 | 15 | | 0.133543 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.349845 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.349845 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9129 Printed all single excitations greater than 0.034316 Printed all double excitations greater than 0.197034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9884 % Double Excitation Contribution : 13.0116 % ||T1||/||T2|| : 2.5856 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 | 6 | | 0.253204 | | 2 2 | 1 1 | 11 | | -0.202969 | | 3 3 | 1 1 | 13 | | -0.202975 | | 5 5 | 1 1 | 15 | | 0.848042 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.124115 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.124114 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.078307 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.091101 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.078340 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.091102 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.106430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.186535 Printed all double excitations greater than 0.072143 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= 0.948530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824069 22.424061 2 0.835031 22.722344 3 0.948559 25.811611 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.288707688536519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4122 % Double Excitation Contribution : 97.5878 % ||T1||/||T2|| : 0.1572 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 | 7 | | 0.076969 | | 5 5 | 1 1 | 15 | | -0.126063 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.249128 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.249158 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586190 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.586258 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.239231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.031063 Printed all double excitations greater than 0.197573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9520 % Double Excitation Contribution : 97.0480 % ||T1||/||T2|| : 0.1744 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 | 11 | | -0.069298 | | 3 3 | 1 1 | 13 | | -0.069298 | | 5 5 | 1 1 | 15 | | 0.133746 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.349884 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.349884 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9130 Printed all single excitations greater than 0.034362 Printed all double excitations greater than 0.197026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0143 % Double Excitation Contribution : 12.9857 % ||T1||/||T2|| : 2.5886 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 | 6 | | 0.253304 | | 2 2 | 1 1 | 11 | | -0.203025 | | 3 3 | 1 1 | 13 | | -0.203029 | | 5 5 | 1 1 | 15 | | 0.848135 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.124007 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.124004 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.078309 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.091001 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.078428 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.091002 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.106365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.186563 Printed all double excitations greater than 0.072071 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= 0.835031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827125 22.507206 2 0.837399 22.786786 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= 0.837399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827068 22.505657 2 0.837355 22.785575 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.399912444891967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5622 % Double Excitation Contribution : 97.4378 % ||T1||/||T2|| : 0.1622 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 | 7 | | 0.078412 | | 5 5 | 1 1 | 15 | | -0.130810 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251842 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.251883 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.584736 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.584829 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.238117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.032014 Printed all double excitations greater than 0.197421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0529 % Double Excitation Contribution : 96.9471 % ||T1||/||T2|| : 0.1775 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 | 11 | | -0.070259 | | 3 3 | 1 1 | 13 | | -0.070260 | | 5 5 | 1 1 | 15 | | 0.136150 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.350401 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.350402 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.749195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.034945 Printed all double excitations greater than 0.196923 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827329 22.512761 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827323 22.512592 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.409944398253288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5674 % Double Excitation Contribution : 97.4326 % ||T1||/||T2|| : 0.1623 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 | 7 | | 0.078464 | | 5 5 | 1 1 | 15 | | -0.130951 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251984 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.252030 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.584629 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.584731 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.238146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.032046 Printed all double excitations greater than 0.197416 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 1.007977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8383972431 22.8139495014 2 0.8720999671 23.7310472731 3 0.9604167023 26.1342678889 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.398869710050448 @@ 1 2 -108.365166986051207 @@ 1 3 -108.276850250771957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7155 % Double Excitation Contribution (+/-): 0.0684 % / 99.2161 % ||T1||/||T2|| : 0.0849 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 | 11 | | -0.058239 | | 3 3 | 1 1 | 13 | | 0.058234 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.965216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.016917 Printed all double excitations greater than 0.199283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4538 % Double Excitation Contribution (+/-): 0.1586 % / 1.3876 % ||T1||/||T2|| : 7.9797 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 | 6 | | 0.419337 | | 1 1 | 2 2 | 7 | | 0.338234 | | 5 5 | 1 1 | 15 | | 0.815803 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040225 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040225 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045417 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9345 % Double Excitation Contribution (+/-): 0.8253 % / 1.2402 % ||T1||/||T2|| : 6.8858 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 | 6 | | 0.785073 | | 1 1 | 2 2 | 7 | | -0.426967 | | 2 2 | 1 1 | 11 | | -0.270383 | | 3 3 | 1 1 | 13 | | -0.270379 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.065010 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045733 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028744 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= 0.960417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839437 22.842244 2 0.872156 23.732581 3 0.960444 26.135001 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.276823319047111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7229 % Double Excitation Contribution (+/-): 0.0683 % / 99.2087 % ||T1||/||T2|| : 0.0853 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 | 11 | | -0.058555 | | 3 3 | 1 1 | 13 | | 0.058554 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.965117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.017005 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.1582 % / 1.3829 % ||T1||/||T2|| : 7.9930 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 | 6 | | 0.419252 | | 1 1 | 2 2 | 7 | | 0.338177 | | 5 5 | 1 1 | 15 | | 0.815912 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040116 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040116 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045305 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9622 % Double Excitation Contribution (+/-): 0.7988 % / 1.2389 % ||T1||/||T2|| : 6.9335 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 | 6 | | 0.785586 | | 1 1 | 2 2 | 7 | | -0.427149 | | 2 2 | 1 1 | 11 | | -0.269657 | | 3 3 | 1 1 | 13 | | -0.269654 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.063184 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045711 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028550 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= 0.872156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841293 22.892749 2 0.872261 23.735420 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= 0.872261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841291 22.892691 2 0.872261 23.735420 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.365006288521556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7398 % Double Excitation Contribution (+/-): 0.0683 % / 99.1919 % ||T1||/||T2|| : 0.0863 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 | 11 | | -0.059267 | | 3 3 | 1 1 | 13 | | 0.059267 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.964927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.017203 Printed all double excitations greater than 0.199259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4697 % Double Excitation Contribution (+/-): 0.1577 % / 1.3726 % ||T1||/||T2|| : 8.0216 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 | 6 | | 0.419163 | | 1 1 | 2 2 | 7 | | 0.338133 | | 5 5 | 1 1 | 15 | | 0.816055 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039895 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039895 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.045027 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.045027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024741 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.841291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841917 22.909737 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.841917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841905 22.909395 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.395362137333152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7415 % Double Excitation Contribution (+/-): 0.0683 % / 99.1902 % ||T1||/||T2|| : 0.0864 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 | 11 | | -0.059336 | | 3 3 | 1 1 | 13 | | 0.059336 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.964887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.017222 Printed all double excitations greater than 0.199257 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.998442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5402266074 14.7003137752 2 0.8544852012 23.2517251120 3 0.9252537763 25.1774359991 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.697040345677820 @@ 2 2 -108.382781751892651 @@ 2 3 -108.312013176789591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5480 % Double Excitation Contribution : 16.4520 % ||T1||/||T2|| : 2.2535 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 | 11 | | 0.905082 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.289972 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.167011 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.129192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182809 Printed all double excitations greater than 0.081122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9359 % Double Excitation Contribution : 91.0641 % ||T1||/||T2|| : 0.3133 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 | 3 | | -0.116518 | | 6 5 | 1 1 | 11 | | 0.270231 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.569697 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.201459 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.693559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.059786 Printed all double excitations greater than 0.190855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2486 % Double Excitation Contribution : 97.7514 % ||T1||/||T2|| : 0.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.042054 | | 2 1 | 1 2 | 3 | | -0.122490 | | 6 5 | 1 1 | 11 | | 0.069253 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434800 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211915 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.817566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.029991 Printed all double excitations greater than 0.197739 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= 0.925254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540404 14.705151 2 0.856734 23.312916 3 0.927332 25.233974 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= 0.927332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540400 14.705042 2 0.856677 23.311378 3 0.927274 25.232413 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.309992822526283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7098 % Double Excitation Contribution : 16.2902 % ||T1||/||T2|| : 2.2669 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 | 11 | | 0.905979 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.288323 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.165982 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.128372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182986 Printed all double excitations greater than 0.080722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8923 % Double Excitation Contribution : 91.1077 % ||T1||/||T2|| : 0.3124 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 | 3 | | -0.118543 | | 6 5 | 1 1 | 11 | | 0.268520 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.570890 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.200863 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.692701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.059640 Printed all double excitations greater than 0.190901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3574 % Double Excitation Contribution : 97.6426 % ||T1||/||T2|| : 0.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.043068 | | 2 1 | 1 2 | 3 | | -0.126498 | | 6 5 | 1 1 | 11 | | 0.069187 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434330 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211390 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.817022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.030708 Printed all double excitations greater than 0.197629 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= 0.856677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540566 14.709562 2 0.858750 23.367779 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= 0.858750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540563 14.709458 2 0.858696 23.366310 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.378570827906032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8544 % Double Excitation Contribution : 16.1456 % ||T1||/||T2|| : 2.2790 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 | 11 | | 0.906781 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.286842 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.165074 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.127603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.183144 Printed all double excitations greater than 0.080363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8539 % Double Excitation Contribution : 91.1461 % ||T1||/||T2|| : 0.3117 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 | 3 | | -0.120358 | | 6 5 | 1 1 | 11 | | 0.266962 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.571833 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.200534 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.691962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.059511 Printed all double excitations greater than 0.190941 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541259 14.728403 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541258 14.728369 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.696009319341144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4189 % Double Excitation Contribution : 15.5811 % ||T1||/||T2|| : 2.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.909902 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.280955 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.161529 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.124579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.183760 Printed all double excitations greater than 0.078946 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.945948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4484941128 12.2041456196 2 0.7788387715 21.1932810488 3 0.8438242176 22.9616249904 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.788772840295735 @@ 2 2 -108.458428181612021 @@ 2 3 -108.393442735519685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7918 % Double Excitation Contribution (+/-): 0.2830 % / 1.9252 % ||T1||/||T2|| : 6.6548 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 | 11 | | 0.978042 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045086 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040565 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.087870 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6214 % Double Excitation Contribution (+/-): 21.2396 % / 76.1390 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.034981 | | 2 1 | 1 2 | 3 | | -0.138030 | | 2 1 | 2 2 | 4 | | 0.040584 | | 4 3 | 1 1 | 10 | | -0.034981 | | 6 5 | 1 1 | 11 | | -0.049257 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.576430 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.447493 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.603323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.032382 Printed all double excitations greater than 0.197361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7702 % Double Excitation Contribution (+/-): 35.6056 % / 60.6242 % ||T1||/||T2|| : 0.1979 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 | 11 | | 0.189270 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.580225 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.546504 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.520222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.038834 Printed all double excitations greater than 0.196194 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= 0.843824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448579 12.206463 2 0.781750 21.272513 3 0.847278 23.055617 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= 0.847278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448583 12.206577 2 0.781658 21.269989 3 0.847166 23.052547 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= 0.847166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448583 12.206573 2 0.781661 21.270071 3 0.847169 23.052647 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.390097740177808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8145 % Double Excitation Contribution (+/-): 0.2807 % / 1.9048 % ||T1||/||T2|| : 6.6900 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 | 11 | | 0.978166 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044826 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040315 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.087205 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.044081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6953 % Double Excitation Contribution (+/-): 20.9797 % / 76.3250 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.035108 | | 2 1 | 1 2 | 3 | | -0.140473 | | 2 1 | 2 2 | 4 | | 0.040656 | | 4 3 | 1 1 | 10 | | -0.035108 | | 6 5 | 1 1 | 11 | | -0.049423 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.575931 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.444659 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.605605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.032835 Printed all double excitations greater than 0.197286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7038 % Double Excitation Contribution (+/-): 35.7623 % / 60.5339 % ||T1||/||T2|| : 0.1961 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 | 11 | | 0.187461 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.581357 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.548132 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.517407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.038491 Printed all double excitations greater than 0.196261 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= 0.781661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448629 12.207825 2 0.783427 21.318144 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= 0.783427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448632 12.207891 2 0.783382 21.316906 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.453885047756117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8273 % Double Excitation Contribution (+/-): 0.2795 % / 1.8932 % ||T1||/||T2|| : 6.7101 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 | 11 | | 0.978238 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044695 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040194 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.086829 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7399 % Double Excitation Contribution (+/-): 20.8258 % / 76.4343 % ||T1||/||T2|| : 0.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.035182 | | 2 1 | 1 2 | 3 | | -0.141959 | | 2 1 | 2 2 | 4 | | 0.040702 | | 4 3 | 1 1 | 10 | | -0.035182 | | 6 5 | 1 1 | 11 | | -0.049468 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.575805 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.442972 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.606850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.033105 Printed all double excitations greater than 0.197241 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448914 12.215571 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448914 12.215578 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 -108.788352695434227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8868 % Double Excitation Contribution (+/-): 0.2732 % / 1.8400 % ||T1||/||T2|| : 6.8061 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 | 11 | | 0.978566 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.043984 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.039503 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.085065 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.042876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029073 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.998442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5402266074 14.7003137752 2 0.8544852012 23.2517251120 3 0.9252537763 25.1774359991 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.697040345677806 @@ 3 2 -108.382781751892651 @@ 3 3 -108.312013176789591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5480 % Double Excitation Contribution : 16.4520 % ||T1||/||T2|| : 2.2535 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 | 11 | | 0.905082 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.167011 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.289972 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.129192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182809 Printed all double excitations greater than 0.081122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9359 % Double Excitation Contribution : 91.0641 % ||T1||/||T2|| : 0.3133 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 | 3 | | -0.116518 | | 7 5 | 1 1 | 11 | | 0.270231 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.569697 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.693559 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.201459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.059786 Printed all double excitations greater than 0.190855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2486 % Double Excitation Contribution : 97.7514 % ||T1||/||T2|| : 0.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.042054 | | 3 1 | 1 2 | 3 | | -0.122490 | | 7 5 | 1 1 | 11 | | 0.069253 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211915 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434800 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.817566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.029991 Printed all double excitations greater than 0.197739 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= 0.925254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540404 14.705151 2 0.856734 23.312916 3 0.927332 25.233974 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= 0.927332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540400 14.705042 2 0.856677 23.311378 3 0.927274 25.232413 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.309992822526297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7098 % Double Excitation Contribution : 16.2902 % ||T1||/||T2|| : 2.2669 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 | 11 | | 0.905979 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.165982 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.288323 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.128372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182986 Printed all double excitations greater than 0.080722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8923 % Double Excitation Contribution : 91.1077 % ||T1||/||T2|| : 0.3124 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 | 3 | | -0.118543 | | 7 5 | 1 1 | 11 | | 0.268520 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.570890 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.692701 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.200863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.059640 Printed all double excitations greater than 0.190901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3574 % Double Excitation Contribution : 97.6426 % ||T1||/||T2|| : 0.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.043068 | | 3 1 | 1 2 | 3 | | -0.126498 | | 7 5 | 1 1 | 11 | | 0.069187 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211390 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434330 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.817022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.030708 Printed all double excitations greater than 0.197629 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= 0.856677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540566 14.709562 2 0.858750 23.367779 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= 0.858750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540563 14.709458 2 0.858696 23.366310 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.378570827906032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8544 % Double Excitation Contribution : 16.1456 % ||T1||/||T2|| : 2.2790 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 | 11 | | 0.906781 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.165074 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.286842 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.127603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.183144 Printed all double excitations greater than 0.080363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8539 % Double Excitation Contribution : 91.1461 % ||T1||/||T2|| : 0.3117 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 | 3 | | -0.120358 | | 7 5 | 1 1 | 11 | | 0.266962 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.571833 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.691962 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.200534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.059511 Printed all double excitations greater than 0.190941 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541259 14.728403 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541258 14.728369 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.696009319341144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4189 % Double Excitation Contribution : 15.5811 % ||T1||/||T2|| : 2.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.909902 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161529 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.280955 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.124579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.183760 Printed all double excitations greater than 0.078946 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.945948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4484941128 12.2041456196 2 0.7788387715 21.1932810488 3 0.8438242176 22.9616249904 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.788772840295735 @@ 3 2 -108.458428181612007 @@ 3 3 -108.393442735519685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7918 % Double Excitation Contribution (+/-): 0.2830 % / 1.9252 % ||T1||/||T2|| : 6.6548 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 | 11 | | 0.978042 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.087870 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045086 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040565 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6214 % Double Excitation Contribution (+/-): 21.2396 % / 76.1390 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.034981 | | 3 1 | 1 2 | 3 | | -0.138030 | | 3 1 | 2 2 | 4 | | 0.040584 | | 4 2 | 1 1 | 5 | | -0.034981 | | 7 5 | 1 1 | 11 | | -0.049257 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.576430 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.447493 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.603323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.032382 Printed all double excitations greater than 0.197361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7702 % Double Excitation Contribution (+/-): 35.6056 % / 60.6242 % ||T1||/||T2|| : 0.1979 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 | 11 | | 0.189270 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.546504 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.580225 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.520222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.038834 Printed all double excitations greater than 0.196194 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= 0.843824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448579 12.206463 2 0.781750 21.272513 3 0.847278 23.055617 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= 0.847278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448583 12.206577 2 0.781658 21.269989 3 0.847166 23.052547 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= 0.847166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448583 12.206573 2 0.781661 21.270071 3 0.847169 23.052647 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.390097740177808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8145 % Double Excitation Contribution (+/-): 0.2807 % / 1.9048 % ||T1||/||T2|| : 6.6900 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 | 11 | | 0.978166 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.087205 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.044826 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040315 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.044081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6953 % Double Excitation Contribution (+/-): 20.9797 % / 76.3250 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.035108 | | 3 1 | 1 2 | 3 | | -0.140473 | | 3 1 | 2 2 | 4 | | 0.040656 | | 4 2 | 1 1 | 5 | | -0.035108 | | 7 5 | 1 1 | 11 | | -0.049423 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.575931 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.444659 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.605605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.032835 Printed all double excitations greater than 0.197286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7038 % Double Excitation Contribution (+/-): 35.7623 % / 60.5339 % ||T1||/||T2|| : 0.1961 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 | 11 | | 0.187461 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.548132 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.581357 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.517407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.038491 Printed all double excitations greater than 0.196261 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= 0.781661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448629 12.207825 2 0.783427 21.318144 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= 0.783427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448632 12.207891 2 0.783382 21.316906 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.453885047756117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8273 % Double Excitation Contribution (+/-): 0.2795 % / 1.8932 % ||T1||/||T2|| : 6.7101 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 | 11 | | 0.978238 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.086829 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.044695 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040194 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7399 % Double Excitation Contribution (+/-): 20.8258 % / 76.4343 % ||T1||/||T2|| : 0.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.035182 | | 3 1 | 1 2 | 3 | | -0.141959 | | 3 1 | 2 2 | 4 | | 0.040702 | | 4 2 | 1 1 | 5 | | -0.035182 | | 7 5 | 1 1 | 11 | | -0.049468 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.575805 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.442972 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.606850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.033105 Printed all double excitations greater than 0.197241 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448914 12.215571 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.448914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448914 12.215578 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 -108.788352695434227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8868 % Double Excitation Contribution (+/-): 0.2732 % / 1.8400 % ||T1||/||T2|| : 6.8061 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 | 11 | | 0.978566 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.085065 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.043984 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.039503 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.042876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029073 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.048571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7935492340 21.5935730970 2 0.9797179370 26.6594812002 3 0.9894712375 26.9248820084 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.443717719064779 @@ 4 2 -108.257549016138555 @@ 4 3 -108.247795715603374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2368 % Double Excitation Contribution : 99.7632 % ||T1||/||T2|| : 0.0487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.043315 | | 8 5 | 1 1 | 7 | | 0.021548 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.393932 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.895739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.009732 Printed all double excitations greater than 0.199763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7063 % Double Excitation Contribution : 98.2937 % ||T1||/||T2|| : 0.1318 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 | 5 | | 0.089863 | | 3 2 | 1 1 | 3 | | 0.089863 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.306385 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.598288 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.238093 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.238093 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.598288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.026125 Printed all double excitations greater than 0.198286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5820 % Double Excitation Contribution : 81.4180 % ||T1||/||T2|| : 0.4777 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 | 5 | | 0.300971 | | 3 2 | 1 1 | 3 | | 0.300971 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.595001 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.595001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.086214 Printed all double excitations greater than 0.180464 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= 0.989471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795401 21.643969 2 0.981634 26.711607 3 0.990437 26.951173 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= 0.990437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795372 21.643166 2 0.981603 26.710785 3 0.990422 26.950756 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.246844859216338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2384 % Double Excitation Contribution : 99.7616 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.043419 | | 8 5 | 1 1 | 7 | | 0.021703 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.396146 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.894776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009766 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9567 % Double Excitation Contribution : 98.0433 % ||T1||/||T2|| : 0.1413 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 | 5 | | 0.096474 | | 3 2 | 1 1 | 3 | | 0.096474 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301790 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.600988 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.230962 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.230962 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.600988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.027977 Printed all double excitations greater than 0.198034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8725 % Double Excitation Contribution : 81.1275 % ||T1||/||T2|| : 0.4823 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 | 5 | | 0.303425 | | 3 2 | 1 1 | 3 | | 0.303425 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.596461 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.596461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.086885 Printed all double excitations greater than 0.180142 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= 0.981603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795642 21.650510 2 0.981882 26.718373 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= 0.981882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795633 21.650279 2 0.981873 26.718136 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.255393483780793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2387 % Double Excitation Contribution : 99.7613 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.043435 | | 8 5 | 1 1 | 7 | | 0.021725 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.396425 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.894655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009771 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9672 % Double Excitation Contribution : 98.0328 % ||T1||/||T2|| : 0.1417 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 | 5 | | 0.096744 | | 3 2 | 1 1 | 3 | | 0.096744 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301038 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.601128 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.230940 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.230940 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.601128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.028051 Printed all double excitations greater than 0.198023 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800934 21.794535 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800793 21.790691 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800797 21.790794 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.436469980419432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2433 % Double Excitation Contribution : 99.7567 % ||T1||/||T2|| : 0.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.043736 | | 8 5 | 1 1 | 7 | | 0.022142 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.402309 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.892055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.009865 Printed all double excitations greater than 0.199757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 0.967562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7635660214 20.7776883776 2 0.8392830244 22.8380528366 3 0.8904799261 24.2311914015 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.473700931722377 @@ 4 2 -108.397983928751373 @@ 4 3 -108.346787026963796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.5675 % / 99.4304 % ||T1||/||T2|| : 0.0046 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 | 5 | | 0.003030 | | 2 3 | 2 1 | 6 | | 0.001121 | | 3 2 | 1 1 | 3 | | -0.003030 | | 3 2 | 2 1 | 4 | | -0.001121 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.388933 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.893200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.000914 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7226 % Double Excitation Contribution (+/-): 0.0684 % / 99.2090 % ||T1||/||T2|| : 0.0853 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 | 5 | | -0.058538 | | 3 2 | 1 1 | 3 | | -0.058538 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462954 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502176 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502176 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.017001 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1885 % Double Excitation Contribution (+/-): 0.2482 % / 97.5633 % ||T1||/||T2|| : 0.1496 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 | 5 | | 0.101668 | | 3 2 | 1 1 | 3 | | -0.101668 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.448214 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492562 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492562 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.029587 Printed all double excitations greater than 0.197799 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= 0.890480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765929 20.841988 2 0.840915 22.882462 3 0.892500 24.286148 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= 0.892500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.765869 20.840348 2 0.840873 22.881330 3 0.892449 24.284784 Converged root to diff. 0.000050 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.344817520549242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0019 % Double Excitation Contribution (+/-): 0.5692 % / 99.4289 % ||T1||/||T2|| : 0.0044 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 | 5 | | 0.002887 | | 2 3 | 2 1 | 6 | | 0.001132 | | 3 2 | 1 1 | 3 | | -0.002887 | | 3 2 | 2 1 | 4 | | -0.001132 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.391577 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.892139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.000877 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7355 % Double Excitation Contribution (+/-): 0.0683 % / 99.1962 % ||T1||/||T2|| : 0.0861 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 | 5 | | -0.059085 | | 3 2 | 1 1 | 3 | | -0.059085 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462902 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502065 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502065 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.017152 Printed all double excitations greater than 0.199263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2663 % Double Excitation Contribution (+/-): 0.2455 % / 97.4882 % ||T1||/||T2|| : 0.1523 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 | 5 | | 0.103508 | | 3 2 | 1 1 | 3 | | -0.103508 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.447436 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.493699 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493699 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.447436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.030109 Printed all double excitations greater than 0.197721 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= 0.840873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767381 20.881490 2 0.841928 22.910032 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= 0.841928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767350 20.880662 2 0.841907 22.909457 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.395359869943164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0018 % Double Excitation Contribution (+/-): 0.5699 % / 99.4282 % ||T1||/||T2|| : 0.0043 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 | 5 | | 0.002802 | | 2 3 | 2 1 | 6 | | 0.001140 | | 3 2 | 1 1 | 3 | | -0.002802 | | 3 2 | 2 1 | 4 | | -0.001140 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.393181 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.891493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.000856 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7452 % Double Excitation Contribution (+/-): 0.0683 % / 99.1865 % ||T1||/||T2|| : 0.0866 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 | 5 | | -0.059490 | | 3 2 | 1 1 | 3 | | -0.059490 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.462855 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.502006 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.502006 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.462855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.017265 Printed all double excitations greater than 0.199253 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769441 20.937552 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769384 20.935993 Converged root to diff. 0.000057 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.467883341700940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0017 % Double Excitation Contribution (+/-): 0.5712 % / 99.4271 % ||T1||/||T2|| : 0.0041 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 | 5 | | 0.002680 | | 2 3 | 2 1 | 6 | | 0.001149 | | 3 2 | 1 1 | 3 | | -0.002680 | | 3 2 | 2 1 | 4 | | -0.001149 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.395359 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.890605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.000825 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 0.847499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4647571867 12.6466863703 2 0.6685134709 18.1911769065 3 0.8450360834 22.9946015374 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.772509766456267 @@ 5 2 -108.568753482194694 @@ 5 3 -108.392230869679040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4071 % Double Excitation Contribution : 3.5929 % ||T1||/||T2|| : 5.1801 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 | 13 | | 0.689326 | | 7 3 | 1 1 | 16 | | -0.689326 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077912 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044031 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.077912 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.044031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196374 Printed all double excitations greater than 0.037910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5674 % Double Excitation Contribution : 3.4326 % ||T1||/||T2|| : 5.3040 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 | 13 | | 0.674170 | | 7 3 | 1 1 | 16 | | 0.674170 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069045 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047289 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069045 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7169 % Double Excitation Contribution : 7.2831 % ||T1||/||T2|| : 3.5680 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 | 7 | | 0.955530 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.080571 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101386 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101386 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060159 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056269 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060159 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192579 Printed all double excitations greater than 0.053975 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= 0.845036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464769 12.646995 2 0.668538 18.191855 3 0.845040 22.994695 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.392227443544087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4071 % Double Excitation Contribution : 3.5929 % ||T1||/||T2|| : 5.1801 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 | 13 | | 0.689326 | | 7 3 | 1 1 | 16 | | -0.689326 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077912 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.044031 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.077912 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.044031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196374 Printed all double excitations greater than 0.037910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5674 % Double Excitation Contribution : 3.4326 % ||T1||/||T2|| : 5.3040 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 | 13 | | 0.674170 | | 7 3 | 1 1 | 16 | | 0.674170 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069046 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047290 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069046 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7181 % Double Excitation Contribution : 7.2819 % ||T1||/||T2|| : 3.5683 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 | 7 | | 0.955536 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.080560 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101377 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101377 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060152 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056268 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060152 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053970 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= 0.668538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465552 12.668305 2 0.670261 18.238736 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= 0.670261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465545 12.668116 2 0.670246 18.238331 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.567020596459912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4424 % Double Excitation Contribution : 3.5576 % ||T1||/||T2|| : 5.2066 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 | 13 | | 0.689434 | | 7 3 | 1 1 | 16 | | -0.689434 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076914 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043869 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.076914 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5949 % Double Excitation Contribution : 3.4051 % ||T1||/||T2|| : 5.3262 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 | 13 | | 0.674090 | | 7 3 | 1 1 | 16 | | 0.674090 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068175 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047174 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.068175 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036906 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466332 12.689531 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466329 12.689457 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.770937983580069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4764 % Double Excitation Contribution : 3.5236 % ||T1||/||T2|| : 5.2326 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 | 13 | | 0.689538 | | 7 3 | 1 1 | 16 | | -0.689538 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075954 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043712 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.075954 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037543 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.794926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3649024998 9.9295021220 2 0.4119476235 11.2096650575 3 0.7894795258 21.4828307019 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.872364453280611 @@ 5 2 -108.825319329605819 @@ 5 3 -108.447787427327327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4814 % Double Excitation Contribution (+/-): 0.1289 % / 0.3897 % ||T1||/||T2|| : 13.8500 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 | 13 | | 0.694159 | | 7 3 | 1 1 | 16 | | 0.694159 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003655 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003655 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004635 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004635 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004122 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002885 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003509 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003297 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003598 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008281 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003189 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005829 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011243 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008959 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002939 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006560 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004042 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003175 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004122 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003509 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003189 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005829 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008959 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009985 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002885 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011243 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003297 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003598 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005521 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008281 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010729 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003544 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002939 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004505 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005152 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004505 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006560 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004042 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003175 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005152 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004380 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004663 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003253 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005248 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003430 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007480 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007480 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011175 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003476 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011175 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006055 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003537 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003353 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004066 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003123 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004285 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003589 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003026 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005691 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002914 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004280 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005602 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005960 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010884 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003475 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003375 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012279 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003668 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004604 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010884 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008013 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005229 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004380 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004663 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003253 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005248 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011175 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003430 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003589 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007480 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011175 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003476 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006055 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003537 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003353 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004066 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007480 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004285 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003123 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003026 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005691 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010884 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003375 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012279 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003668 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004604 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004280 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005602 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003475 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005960 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010884 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002914 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008013 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005229 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003509 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003509 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003544 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009985 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4557 % Double Excitation Contribution (+/-): 0.0932 % / 0.4512 % ||T1||/||T2|| : 13.5172 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 | 13 | | -0.696751 | | 7 3 | 1 1 | 16 | | 0.696751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003809 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003809 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004478 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005094 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004478 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005094 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004449 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012970 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004158 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003162 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003051 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003713 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003470 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003393 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005328 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008184 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003314 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006605 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011073 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013858 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004386 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006150 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004320 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003226 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004449 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003713 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003314 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006605 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007147 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004227 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012970 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011073 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003086 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004158 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003162 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003051 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003470 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003393 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008184 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003250 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013858 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004386 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003086 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004335 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004335 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006150 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004320 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003226 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004955 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004491 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004739 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003293 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005197 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003423 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007377 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003172 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011381 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003525 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004723 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005783 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003704 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003658 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003108 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004178 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003747 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005548 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003002 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004515 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003778 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005849 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004012 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006104 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003764 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010672 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005294 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003180 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003851 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012812 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003712 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004672 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003320 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004122 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005147 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004491 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004739 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003293 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005197 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004723 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003423 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003747 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007377 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003172 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011381 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003525 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005783 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003704 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003658 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004178 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003108 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005294 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005548 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004515 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004012 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010672 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003320 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004122 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003851 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012812 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003712 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004672 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003778 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005849 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003180 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006104 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003002 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003764 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005147 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004728 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006701 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003216 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004412 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004068 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004063 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006943 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003565 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004728 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006701 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003216 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004412 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007147 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004068 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004227 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004063 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006943 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003250 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.002951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1519 % Double Excitation Contribution (+/-): 0.3157 % / 3.5324 % ||T1||/||T2|| : 4.9987 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 | 7 | | 0.952882 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046551 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046551 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.101700 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.101700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039233 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= 0.789480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364911 9.929736 2 0.411962 11.210046 3 0.789474 21.482683 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.447792846740171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4814 % Double Excitation Contribution (+/-): 0.1289 % / 0.3897 % ||T1||/||T2|| : 13.8501 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 | 13 | | 0.694158 | | 7 3 | 1 1 | 16 | | 0.694158 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003655 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003655 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004635 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004635 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004122 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002885 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003509 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003297 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003598 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008281 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003189 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005829 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011243 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008959 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002939 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006560 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004042 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003175 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004122 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003509 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003189 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005829 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008959 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009985 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002885 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011243 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003297 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003598 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005521 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008281 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010729 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003544 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002939 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004505 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005152 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004505 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006560 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004042 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003175 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005152 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004380 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004663 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003253 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005248 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003430 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007480 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007480 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011175 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003476 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011175 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006055 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003537 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003353 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004066 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003123 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004285 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003588 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003026 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005691 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002914 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004280 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005602 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005960 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010884 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003476 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003375 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012279 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003668 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004604 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010884 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008013 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005229 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004380 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004663 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003253 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005248 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011175 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003430 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003588 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007480 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011175 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003476 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006055 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003537 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003353 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004066 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007480 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004285 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003123 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003026 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005691 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010884 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003375 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012279 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003668 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004604 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004280 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005602 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003476 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005960 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010884 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002914 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008013 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005229 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003509 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003509 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003544 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009985 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4557 % Double Excitation Contribution (+/-): 0.0932 % / 0.4512 % ||T1||/||T2|| : 13.5172 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 | 13 | | -0.696751 | | 7 3 | 1 1 | 16 | | 0.696751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003809 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003809 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004478 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005094 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004478 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005094 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004449 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012970 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004158 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003162 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003051 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003713 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003470 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003393 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005328 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008184 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003314 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006605 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011073 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013858 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004386 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006150 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004320 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003226 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004449 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003713 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003314 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006605 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007147 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004227 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012970 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011073 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003086 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004158 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003162 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003051 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003470 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003393 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008184 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003250 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013858 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004386 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003086 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004335 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004335 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006150 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004320 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003226 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004955 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004491 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004739 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003293 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005197 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003423 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007377 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003172 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011381 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003525 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004723 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005783 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003704 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003658 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003108 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004178 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003747 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005548 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003002 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004515 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003778 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005849 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004012 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006104 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003764 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010672 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005294 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003180 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003851 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012812 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003712 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004672 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003320 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004122 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005147 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004491 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004739 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003293 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005197 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004723 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003423 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003747 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007377 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003172 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011381 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003525 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005783 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003704 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003658 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004178 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003108 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005294 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005548 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004515 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004012 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010672 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003320 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004122 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003851 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012812 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003712 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004672 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003778 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005849 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003180 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006104 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003002 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003764 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005147 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004728 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006701 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003216 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004412 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004068 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004063 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006943 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003565 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004728 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006701 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003216 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004412 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007147 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004068 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004227 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004063 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006943 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003250 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.002951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1519 % Double Excitation Contribution (+/-): 0.3157 % / 3.5324 % ||T1||/||T2|| : 4.9987 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 | 7 | | 0.952882 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046551 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046551 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.101700 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.101700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039233 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= 0.411962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365540 9.946848 2 0.412905 11.235711 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= 0.412905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365539 9.946816 2 0.412903 11.235660 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.824364028206432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4846 % Double Excitation Contribution (+/-): 0.1283 % / 0.3871 % ||T1||/||T2|| : 13.8930 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 | 13 | | 0.694112 | | 7 3 | 1 1 | 16 | | 0.694112 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003659 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003659 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004636 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005080 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004636 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005080 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004102 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003501 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003283 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003584 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005503 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008257 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003127 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005754 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011156 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008870 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002948 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006542 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004038 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003169 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004102 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003501 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003127 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005754 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008870 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010004 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011156 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003283 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003584 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005503 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008257 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010673 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003531 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002948 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004516 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005160 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004516 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006542 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004038 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003169 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005160 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004375 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003225 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005244 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003412 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007466 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007466 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011153 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003472 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011153 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006010 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003517 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003348 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004064 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003117 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004258 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003582 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003025 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005696 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002913 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003155 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004234 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005560 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005934 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010868 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003472 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003307 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012177 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003653 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004581 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010868 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003155 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008005 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005227 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004375 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003225 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005244 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011153 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003412 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003582 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007466 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011153 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003472 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006010 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003517 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003348 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004064 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007466 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004258 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003117 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003025 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005696 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010868 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003155 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003307 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012177 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003653 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004581 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004234 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005560 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003472 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005934 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010868 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002913 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003155 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008005 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005227 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003501 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003501 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003531 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010004 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4585 % Double Excitation Contribution (+/-): 0.0924 % / 0.4491 % ||T1||/||T2|| : 13.5523 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 | 13 | | -0.696725 | | 7 3 | 1 1 | 16 | | 0.696725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003814 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003814 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004481 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005097 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004481 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005097 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004436 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013029 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004124 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003148 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003030 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003706 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003457 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003379 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005313 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008163 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003246 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006535 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010984 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.013812 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004380 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006129 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004318 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003221 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004436 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003706 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003246 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006535 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007055 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004193 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013029 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010984 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003090 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004124 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003148 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003030 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003457 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003379 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005313 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008163 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003236 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.013812 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004380 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003090 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004344 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004962 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004344 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006129 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004318 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003221 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004962 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004487 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004733 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003267 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005195 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003406 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007362 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003173 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011358 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003523 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004713 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005748 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003687 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003654 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004153 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003102 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004159 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.003742 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002987 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005553 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003001 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004513 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003736 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005810 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004010 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006081 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003760 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010650 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005287 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003177 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003783 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012718 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003702 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004652 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003324 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004120 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005143 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004487 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004733 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003267 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005195 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004713 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003406 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003742 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007362 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003173 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003523 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005748 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003687 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003654 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004153 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004159 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003102 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002987 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005287 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005553 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004513 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004010 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010650 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003324 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004120 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003783 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012718 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003702 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004652 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003736 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005810 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003177 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006081 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003001 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003760 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005143 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004723 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006687 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003215 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004399 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004046 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004057 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006929 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003551 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004723 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006687 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003215 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004399 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007055 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004046 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004193 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004057 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006929 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003236 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002944 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365611 9.948780 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.871655998627460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4849 % Double Excitation Contribution (+/-): 0.1282 % / 0.3868 % ||T1||/||T2|| : 13.8978 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 | 13 | | 0.694110 | | 7 3 | 1 1 | 16 | | 0.694110 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003657 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003657 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004634 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005078 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004634 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005078 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004097 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003499 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003280 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003584 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005502 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008252 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003125 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005748 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011151 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008866 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002949 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006541 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004038 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003168 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004097 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003499 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003125 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005748 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008866 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010003 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011151 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003280 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003584 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005502 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008252 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010667 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003529 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002949 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004516 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005159 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004516 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006541 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004038 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003168 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005159 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004372 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004655 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003223 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005243 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003410 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007465 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003164 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007465 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011151 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003472 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011151 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006007 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003516 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003346 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004064 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003116 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004255 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003580 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003025 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005696 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002913 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003154 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004231 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005559 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005933 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010866 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003468 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003305 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012169 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003652 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004579 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010866 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003154 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008001 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005227 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004372 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004655 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003223 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005243 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011151 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003410 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003580 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007465 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003164 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011151 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003472 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006007 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003516 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003346 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004064 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007465 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004255 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003116 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003025 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005696 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010866 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003154 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003305 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012169 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003652 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004579 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004231 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005559 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003468 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005933 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010866 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002913 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003154 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008001 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005227 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003499 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003499 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003529 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010003 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002871 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.016276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056267882 11.0376663803 2 0.9218436744 25.0846424063 3 0.9533492738 25.9419533761 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.831640164879232 @@ 6 2 -108.315423278681905 @@ 6 3 -108.283917679290767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0304 % Double Excitation Contribution : 6.9696 % ||T1||/||T2|| : 3.6535 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 | 4 | | 0.955546 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054604 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170232 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108576 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8472 % Double Excitation Contribution : 17.1528 % ||T1||/||T2|| : 2.1977 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 | 7 | | 0.880773 | | 6 1 | 1 1 | 1 | | 0.197761 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.287007 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.102986 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.150395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.182041 Printed all double excitations greater than 0.082832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7486 % Double Excitation Contribution : 66.2514 % ||T1||/||T2|| : 0.7137 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 | 14 | | -0.124968 | | 5 2 | 1 1 | 7 | | 0.384012 | | 6 1 | 1 1 | 1 | | -0.394727 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.546108 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.180318 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.508949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.116187 Printed all double excitations greater than 0.162790 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= 0.953349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405691 11.039405 2 0.922265 25.096120 3 0.954744 25.979911 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= 0.954744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405690 11.039382 2 0.922257 25.095884 3 0.954714 25.979097 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.282552678792172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0650 % Double Excitation Contribution : 6.9350 % ||T1||/||T2|| : 3.6633 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 | 4 | | 0.955729 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054543 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169711 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108207 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5143 % Double Excitation Contribution : 16.4857 % ||T1||/||T2|| : 2.2507 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 | 7 | | 0.885761 | | 6 1 | 1 1 | 1 | | 0.193166 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.278899 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081513 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.103776 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.143723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182772 Printed all double excitations greater than 0.081205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3321 % Double Excitation Contribution : 66.6679 % ||T1||/||T2|| : 0.7071 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 | 14 | | -0.126387 | | 5 2 | 1 1 | 7 | | 0.372558 | | 6 1 | 1 1 | 1 | | -0.399581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.549544 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | -0.180514 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | -0.509869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.115468 Printed all double excitations greater than 0.163301 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= 0.922257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405723 11.040291 2 0.922460 25.101416 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= 0.922460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405723 11.040288 2 0.922459 25.101384 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.314808050530374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0821 % Double Excitation Contribution : 6.9179 % ||T1||/||T2|| : 3.6681 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 | 4 | | 0.955820 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054524 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169450 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108016 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192958 Printed all double excitations greater than 0.052604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8246 % Double Excitation Contribution : 16.1754 % ||T1||/||T2|| : 2.2764 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 | 7 | | 0.888090 | | 6 1 | 1 1 | 1 | | 0.190911 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.275023 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081617 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.104041 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.140637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.183112 Printed all double excitations greater than 0.080437 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406261 11.054920 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406260 11.054909 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.831006494664621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3045 % Double Excitation Contribution : 6.6955 % ||T1||/||T2|| : 3.7330 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 | 4 | | 0.956998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054179 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.166073 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105566 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.061141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051751 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 0.968271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3497337797 9.5167402503 2 0.8847809579 24.0761145883 3 0.9023705666 24.5547521864 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.887533173418035 @@ 6 2 -108.352485995161217 @@ 6 3 -108.334896386548877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6097 % Double Excitation Contribution (+/-): 0.2657 % / 1.1246 % ||T1||/||T2|| : 8.4219 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 | 4 | | 0.982497 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034505 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061363 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033818 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1860 % Double Excitation Contribution (+/-): 11.4520 % / 49.3620 % ||T1||/||T2|| : 0.8027 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 | 7 | | -0.598270 | | 6 1 | 1 1 | 1 | | -0.131688 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.465662 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.327055 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.489952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.125197 Printed all double excitations greater than 0.155967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4367 % Double Excitation Contribution (+/-): 0.8062 % / 5.7571 % ||T1||/||T2|| : 3.7731 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 | 7 | | 0.934207 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.126439 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.075204 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.166221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193325 Printed all double excitations greater than 0.051238 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= 0.902371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349819 9.519058 2 0.886333 24.118359 3 0.902875 24.568469 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= 0.902875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349819 9.519059 2 0.886323 24.118075 3 0.902872 24.568396 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.334394991548621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6151 % Double Excitation Contribution (+/-): 0.2647 % / 1.1201 % ||T1||/||T2|| : 8.4385 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 | 4 | | 0.982526 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034427 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061182 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033718 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7327 % Double Excitation Contribution (+/-): 10.7233 % / 46.5439 % ||T1||/||T2|| : 0.8638 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 | 7 | | -0.629174 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.453691 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.316223 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.473776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.130741 Printed all double excitations greater than 0.151350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9053 % Double Excitation Contribution (+/-): 0.9120 % / 6.1827 % ||T1||/||T2|| : 3.6187 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 | 7 | | 0.930241 | | 6 1 | 1 1 | 1 | | -0.193667 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.126265 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.081704 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.176045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192775 Printed all double excitations greater than 0.053272 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= 0.886323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349821 9.519117 2 0.886692 24.128106 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= 0.886692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349821 9.519118 2 0.886686 24.127954 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.350580922983909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6153 % Double Excitation Contribution (+/-): 0.2647 % / 1.1200 % ||T1||/||T2|| : 8.4390 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 | 4 | | 0.982527 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034426 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061176 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033717 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6498 % Double Excitation Contribution (+/-): 10.5313 % / 45.8188 % ||T1||/||T2|| : 0.8801 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 | 7 | | -0.636921 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.450542 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.313305 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.469544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.132136 Printed all double excitations greater than 0.150133 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350475 9.536916 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350475 9.536915 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.886791754535864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6524 % Double Excitation Contribution (+/-): 0.2580 % / 1.0896 % ||T1||/||T2|| : 8.5561 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 | 4 | | 0.982722 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033867 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059910 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032985 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023217 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.016276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4056267882 11.0376663803 2 0.9218436744 25.0846424063 3 0.9533492738 25.9419533761 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.831640164879218 @@ 7 2 -108.315423278681905 @@ 7 3 -108.283917679290767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0304 % Double Excitation Contribution : 6.9696 % ||T1||/||T2|| : 3.6535 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 | 4 | | 0.955546 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054604 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108576 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170232 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192905 Printed all double excitations greater than 0.052800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8472 % Double Excitation Contribution : 17.1528 % ||T1||/||T2|| : 2.1977 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 | 8 | | 0.880773 | | 7 1 | 1 1 | 1 | | 0.197761 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.287007 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.150395 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.102986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.182041 Printed all double excitations greater than 0.082832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7486 % Double Excitation Contribution : 66.2514 % ||T1||/||T2|| : 0.7137 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 | 14 | | -0.124968 | | 5 3 | 1 1 | 8 | | 0.384012 | | 7 1 | 1 1 | 1 | | -0.394727 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.180318 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.546108 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.508949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.116187 Printed all double excitations greater than 0.162790 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= 0.953349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405691 11.039405 2 0.922265 25.096120 3 0.954744 25.979911 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= 0.954744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405690 11.039382 2 0.922257 25.095884 3 0.954714 25.979097 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.282552678792172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0650 % Double Excitation Contribution : 6.9350 % ||T1||/||T2|| : 3.6633 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 | 4 | | 0.955729 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054543 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108207 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169711 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192940 Printed all double excitations greater than 0.052669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5143 % Double Excitation Contribution : 16.4857 % ||T1||/||T2|| : 2.2507 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 | 8 | | 0.885761 | | 7 1 | 1 1 | 1 | | 0.193166 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.278899 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081513 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.143723 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.103776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.182772 Printed all double excitations greater than 0.081205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3321 % Double Excitation Contribution : 66.6679 % ||T1||/||T2|| : 0.7071 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 | 14 | | -0.126387 | | 5 3 | 1 1 | 8 | | 0.372558 | | 7 1 | 1 1 | 1 | | -0.399581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | -0.180514 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.549544 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | -0.509869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.115468 Printed all double excitations greater than 0.163301 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= 0.922257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405723 11.040291 2 0.922460 25.101416 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= 0.922460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405723 11.040288 2 0.922459 25.101384 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.314808050530374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0821 % Double Excitation Contribution : 6.9179 % ||T1||/||T2|| : 3.6681 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 | 4 | | 0.955820 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054524 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108016 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169450 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.192958 Printed all double excitations greater than 0.052604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8246 % Double Excitation Contribution : 16.1754 % ||T1||/||T2|| : 2.2764 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 | 8 | | 0.888090 | | 7 1 | 1 1 | 1 | | 0.190911 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.275023 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081617 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.140637 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.104041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.183112 Printed all double excitations greater than 0.080437 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406261 11.054920 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406260 11.054909 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.831006494664621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3045 % Double Excitation Contribution : 6.6955 % ||T1||/||T2|| : 3.7330 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 | 4 | | 0.956998 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054179 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105566 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.166073 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.061141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051751 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 0.968271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3497337797 9.5167402503 2 0.8847809579 24.0761145883 3 0.9023705666 24.5547521864 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.887533173418035 @@ 7 2 -108.352485995161217 @@ 7 3 -108.334896386548891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6097 % Double Excitation Contribution (+/-): 0.2657 % / 1.1246 % ||T1||/||T2|| : 8.4219 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 | 4 | | 0.982497 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033818 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061363 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034505 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1860 % Double Excitation Contribution (+/-): 11.4520 % / 49.3620 % ||T1||/||T2|| : 0.8027 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 | 8 | | -0.598270 | | 7 1 | 1 1 | 1 | | -0.131688 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.327055 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.465662 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.489952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.125197 Printed all double excitations greater than 0.155967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4367 % Double Excitation Contribution (+/-): 0.8062 % / 5.7571 % ||T1||/||T2|| : 3.7731 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 | 8 | | 0.934207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.075204 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.166221 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.126439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193325 Printed all double excitations greater than 0.051238 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= 0.902371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349819 9.519058 2 0.886333 24.118359 3 0.902875 24.568469 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= 0.902875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349819 9.519059 2 0.886323 24.118075 3 0.902872 24.568396 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.334394991548621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6151 % Double Excitation Contribution (+/-): 0.2647 % / 1.1201 % ||T1||/||T2|| : 8.4385 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 | 4 | | 0.982526 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033718 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061182 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034427 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7327 % Double Excitation Contribution (+/-): 10.7233 % / 46.5439 % ||T1||/||T2|| : 0.8638 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 | 8 | | -0.629174 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.316223 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.453691 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.473776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.130741 Printed all double excitations greater than 0.151350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9053 % Double Excitation Contribution (+/-): 0.9120 % / 6.1827 % ||T1||/||T2|| : 3.6187 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 | 8 | | 0.930241 | | 7 1 | 1 1 | 1 | | -0.193667 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.081704 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.176045 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.126265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.192775 Printed all double excitations greater than 0.053272 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= 0.886323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349821 9.519117 2 0.886692 24.128106 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= 0.886692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349821 9.519118 2 0.886686 24.127954 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.350580922983909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6153 % Double Excitation Contribution (+/-): 0.2647 % / 1.1200 % ||T1||/||T2|| : 8.4390 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 | 4 | | 0.982527 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033717 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061176 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034426 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6498 % Double Excitation Contribution (+/-): 10.5313 % / 45.8188 % ||T1||/||T2|| : 0.8801 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 | 8 | | -0.636921 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.313305 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.450542 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.469544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.132136 Printed all double excitations greater than 0.150133 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350475 9.536916 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350475 9.536915 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.886791754535864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6524 % Double Excitation Contribution (+/-): 0.2580 % / 1.0896 % ||T1||/||T2|| : 8.5561 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 | 4 | | 0.982722 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032985 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059910 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033867 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023217 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.101617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4514755466 12.2852745591 2 0.4634004257 12.6097670270 3 1.0017360230 27.2586237996 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.785791406538394 @@ 8 2 -108.773866527399647 @@ 8 3 -108.235530930076550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9876 % Double Excitation Contribution : 2.0124 % ||T1||/||T2|| : 6.9780 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 | 6 | | 0.693785 | | 7 2 | 1 1 | 3 | | -0.693785 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006982 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006982 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008495 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009740 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008495 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009740 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012941 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008871 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015102 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014291 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010285 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020915 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013973 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014843 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007017 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013063 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008278 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008278 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014843 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007017 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012941 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008871 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010285 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020915 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015102 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014291 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013973 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013063 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009401 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008290 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009401 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008290 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008893 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009671 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006784 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010126 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022102 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006037 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014786 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022102 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011358 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007601 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008353 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014786 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006478 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006245 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005943 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009127 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007937 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006325 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010564 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010564 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009127 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007937 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021852 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021852 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006325 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010840 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008893 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009671 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006784 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010126 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006037 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014786 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014786 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022102 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022102 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011358 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007601 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008353 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006478 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006245 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005943 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009127 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007937 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006325 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007937 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010564 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010564 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009127 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021852 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006325 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021852 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010840 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.014245 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009407 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006004 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020543 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008871 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006159 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013973 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006676 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016126 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012254 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008150 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006573 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012941 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009107 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017190 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018763 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010567 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012941 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.014245 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008871 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013973 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010567 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009107 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017190 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009407 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006004 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006159 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006676 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016126 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008150 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006573 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020543 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018763 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.005674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3446 % Double Excitation Contribution : 3.6554 % ||T1||/||T2|| : 5.1339 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 | 6 | | 0.689132 | | 7 2 | 1 1 | 3 | | 0.689132 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079699 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.044273 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079699 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.044273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.010542 | | 7 2 | 1 1 | 3 | | -0.010542 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682232 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.003017 Printed all double excitations greater than 0.199977 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= 1.001736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451914 12.297210 2 0.463971 12.625306 3 1.004854 27.343478 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= 1.004854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451902 12.296868 2 0.463955 12.624858 3 1.004760 27.340920 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.232506603633567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9892 % Double Excitation Contribution : 2.0108 % ||T1||/||T2|| : 6.9807 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 | 6 | | 0.693782 | | 7 2 | 1 1 | 3 | | -0.693782 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006985 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006985 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008495 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009747 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008495 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009747 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012932 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008865 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015120 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014332 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010301 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020944 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013966 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014833 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007023 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013053 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008281 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008281 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014833 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007023 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012932 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008865 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010301 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020944 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015120 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014332 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013966 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013053 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009406 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008299 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009406 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008299 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008888 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009667 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006765 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010122 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022090 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006031 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014780 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022090 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011333 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007589 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008353 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014780 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006463 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006246 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005938 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009128 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007935 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006325 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010559 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010559 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009128 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007935 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021843 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021843 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006325 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010839 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008888 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009667 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006765 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010122 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006031 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014780 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014780 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022090 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022090 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011333 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007589 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008353 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006463 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006246 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005938 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009128 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007935 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006325 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007935 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010559 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010559 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009128 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021843 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006325 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021843 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010839 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.014190 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009369 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005993 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020515 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008865 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006145 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013966 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006664 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016108 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012239 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008145 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006569 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012932 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009039 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017229 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018736 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010617 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012932 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.014190 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008865 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013966 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010617 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009039 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017229 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009369 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005993 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006145 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006664 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016108 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008145 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006569 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020515 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018736 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.005672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3711 % Double Excitation Contribution : 3.6289 % ||T1||/||T2|| : 5.1533 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 | 6 | | 0.689213 | | 7 2 | 1 1 | 3 | | 0.689213 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078944 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.044168 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078944 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.044168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0222 % Double Excitation Contribution : 99.9778 % ||T1||/||T2|| : 0.0149 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 | 6 | | 0.010426 | | 7 2 | 1 1 | 3 | | -0.010426 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682257 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.002978 Printed all double excitations greater than 0.199978 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= 0.463955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453780 12.347984 2 0.466337 12.689680 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= 0.466337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453774 12.347806 2 0.466329 12.689455 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.770938051982100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9955 % Double Excitation Contribution : 2.0045 % ||T1||/||T2|| : 6.9920 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 | 6 | | 0.693747 | | 7 2 | 1 1 | 3 | | -0.693747 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007003 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007003 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008503 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009765 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008503 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009765 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012895 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008830 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015232 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014479 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010398 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021039 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013928 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014810 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007046 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013028 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008289 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008289 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014810 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007046 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012895 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008830 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010398 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021039 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015232 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014479 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013928 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013028 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009430 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008333 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009430 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008333 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008871 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009652 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006687 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010118 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022045 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006012 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014747 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022045 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011230 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007528 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008341 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014747 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006427 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006250 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005911 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009131 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007933 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006327 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010542 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010542 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009131 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007933 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021805 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021805 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006327 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010835 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008871 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009652 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006687 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010118 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006012 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014747 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014747 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022045 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022045 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011230 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007528 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008341 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006427 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006250 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005911 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009131 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007933 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006327 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007933 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010542 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010542 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009131 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021805 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006327 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021805 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010835 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.013926 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009183 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005929 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020428 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008830 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006069 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013928 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006630 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016041 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012185 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008136 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006553 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012895 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008703 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017375 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018646 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010815 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012895 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.013926 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008830 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013928 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010815 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008703 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017375 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009183 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005929 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006069 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006630 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016041 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008136 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006553 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020428 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018646 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.005663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4765 % Double Excitation Contribution : 3.5235 % ||T1||/||T2|| : 5.2327 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 | 6 | | 0.689539 | | 7 2 | 1 1 | 3 | | 0.689539 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.075945 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043717 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.075945 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037542 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453808 12.348742 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.783459033848914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9955 % Double Excitation Contribution : 2.0045 % ||T1||/||T2|| : 6.9920 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 | 6 | | 0.693747 | | 7 2 | 1 1 | 3 | | -0.693747 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007003 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007003 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.008503 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009765 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.008503 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009765 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012895 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008830 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015232 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014479 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.010398 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021039 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013928 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014810 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007046 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013028 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008289 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008289 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014810 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007046 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012895 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008830 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.010398 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021039 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015232 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014479 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013928 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013028 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009430 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008333 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009430 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008333 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008871 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009652 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006687 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010118 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022045 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006012 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014747 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022045 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011230 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007528 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008341 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014747 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.006427 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006250 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005911 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009131 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007933 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006327 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010542 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010542 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009131 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007933 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.021805 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021805 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006327 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010835 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008871 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009652 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006687 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010118 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006012 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014747 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014747 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022045 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022045 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011230 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007528 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008341 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.006427 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006250 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005911 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009131 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007933 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006327 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007933 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010542 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010542 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009131 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021805 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006327 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.021805 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010835 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.013926 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009183 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005929 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020428 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008830 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006069 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013928 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.006630 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016041 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012185 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008136 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006553 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012895 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008703 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017375 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018646 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010815 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012895 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.013926 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008830 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013928 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010815 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008703 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017375 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009183 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005929 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006069 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.006630 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016041 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008136 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006553 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020428 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018646 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.005663 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 0.921788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115703214 11.1993981446 2 0.4414214881 12.0116897111 3 0.8424783128 22.9250010580 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.825696631724412 @@ 8 2 -108.795845465011396 @@ 8 3 -108.394788640314545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4547 % Double Excitation Contribution (+/-): 0.0934 % / 0.4519 % ||T1||/||T2|| : 13.5044 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 | 6 | | 0.696763 | | 7 2 | 1 1 | 3 | | 0.696763 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003807 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003807 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004478 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005092 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004478 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005092 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003716 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004984 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006416 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008283 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008504 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003989 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003212 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007240 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004016 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004016 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003989 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003212 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003716 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007180 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008283 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004239 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008504 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004984 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006416 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003257 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007240 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004952 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004331 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004952 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004331 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004493 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004741 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003303 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005199 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003429 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003748 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003171 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004726 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003526 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005794 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003711 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003660 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004154 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007382 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004187 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003110 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005545 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003319 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004122 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005297 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004516 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003794 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005863 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004013 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006111 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004064 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003182 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003873 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012849 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003718 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004680 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010679 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003002 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005148 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003766 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004493 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004741 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003303 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005199 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003429 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003171 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007382 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004726 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003526 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005794 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003711 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003660 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004154 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003110 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004187 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003748 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005545 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004516 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004013 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003002 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003766 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005297 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003873 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012849 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003718 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004680 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003794 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005863 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003182 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006111 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010679 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003319 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004122 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004064 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005148 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003340 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006631 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004173 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003165 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010205 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004454 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003217 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004418 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003059 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006947 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003475 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003398 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005335 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008192 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006158 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004320 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003228 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004730 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006706 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006897 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005949 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006318 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005021 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004454 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004730 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006706 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003340 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006631 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003217 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004418 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006947 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007180 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004239 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005021 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006897 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005949 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004173 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003165 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003059 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003475 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003398 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005335 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008192 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004320 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003228 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003257 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010205 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006318 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.1189 % / 0.9446 % ||T1||/||T2|| : 9.6452 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 | 6 | | 0.696888 | | 7 2 | 1 1 | 3 | | -0.696888 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040481 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022494 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040481 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1877 % Double Excitation Contribution (+/-): 0.4347 % / 98.3776 % ||T1||/||T2|| : 0.1096 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 | 9 | | -0.065092 | | 8 1 | 1 2 | 2 | | 0.087210 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.688589 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.688589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.021796 Printed all double excitations greater than 0.198809 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= 0.842478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411815 11.206056 2 0.441798 12.021948 3 0.844263 22.973557 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= 0.844263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411810 11.205927 2 0.441792 12.021771 3 0.844224 22.972509 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.393042755270855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4554 % Double Excitation Contribution (+/-): 0.0932 % / 0.4514 % ||T1||/||T2|| : 13.5134 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 | 6 | | 0.696759 | | 7 2 | 1 1 | 3 | | 0.696759 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003808 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003808 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004479 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005093 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004479 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005093 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003713 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004985 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006425 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008277 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008508 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003987 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003213 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007233 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004016 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004016 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003987 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003213 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003713 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007153 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008277 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004230 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008508 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004985 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006425 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003254 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007233 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004955 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004333 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004955 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004333 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004491 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004740 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003295 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005197 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011382 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003424 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003749 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003171 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004724 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003526 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005786 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003708 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003658 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007377 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004185 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003110 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005546 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003319 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004122 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005295 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004515 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003782 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005852 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004012 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006106 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004063 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003181 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003853 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012828 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003717 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004676 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010672 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005147 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003764 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004491 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004740 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003295 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005197 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003424 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003171 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007377 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004724 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003526 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011382 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005786 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003708 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003658 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003110 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004185 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003749 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005546 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004515 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004012 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003764 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005295 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003853 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012828 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003717 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004676 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003782 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005852 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003181 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006106 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010672 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003319 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004122 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004063 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005147 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003324 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006619 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004168 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003161 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010196 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004451 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004414 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003055 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006944 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003471 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003394 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005333 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008187 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006152 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004320 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003226 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004728 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006702 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006872 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005959 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006311 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005031 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004451 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004728 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006702 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003324 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006619 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004414 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006944 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007153 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004230 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005031 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006872 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005959 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004168 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003161 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003055 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003471 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003394 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005333 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008187 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004320 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003226 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003254 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010196 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006311 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.002952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9422 % Double Excitation Contribution (+/-): 0.1188 % / 0.9390 % ||T1||/||T2|| : 9.6714 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 | 6 | | 0.696899 | | 7 2 | 1 1 | 3 | | -0.696900 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040199 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022450 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040199 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1932 % Double Excitation Contribution (+/-): 0.4330 % / 98.3737 % ||T1||/||T2|| : 0.1099 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 | 9 | | -0.065299 | | 8 1 | 1 2 | 2 | | 0.087379 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.688572 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.688572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.021847 Printed all double excitations greater than 0.198803 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= 0.441792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412838 11.233904 2 0.443394 12.065374 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= 0.443394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412835 11.233816 2 0.443390 12.065257 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.793876907600577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.0925 % / 0.4492 % ||T1||/||T2|| : 13.5497 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 | 6 | | 0.696726 | | 7 2 | 1 1 | 3 | | 0.696726 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003814 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003814 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004481 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005097 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004481 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005097 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003707 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005003 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006457 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008269 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008523 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003979 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003220 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007212 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004015 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004015 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003979 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003220 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003707 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007061 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008269 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004196 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008523 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005003 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006457 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003237 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007212 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004962 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004344 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004962 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004344 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004487 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004733 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003268 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005196 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011360 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003408 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003742 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003172 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004713 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003523 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005751 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003688 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003655 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007363 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004161 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003103 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005553 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003324 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004120 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005287 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004513 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003738 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005813 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004010 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006083 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004057 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003177 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003787 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012724 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003703 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004653 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010651 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005143 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003760 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004487 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004733 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003268 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005196 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003408 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003172 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007363 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004713 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003523 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011360 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005751 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003688 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003655 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003103 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004161 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003742 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005553 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004513 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004010 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003760 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005287 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003787 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012724 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003703 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004653 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003738 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005813 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003177 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006083 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010651 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003324 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004120 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004057 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005143 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003250 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006540 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004127 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003148 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010155 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004438 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004400 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003032 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006930 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003458 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003380 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005314 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008164 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006130 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004318 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003221 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004724 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006688 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006768 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005998 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006285 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005072 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004438 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004724 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006688 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003250 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006540 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004400 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006930 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007061 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004196 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005072 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006768 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005998 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004127 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003148 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003032 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003458 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003380 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005314 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008164 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004318 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003221 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003237 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010155 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006285 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9662 % Double Excitation Contribution (+/-): 0.1178 % / 0.9160 % ||T1||/||T2|| : 9.7843 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 | 6 | | 0.696946 | | 7 2 | 1 1 | 3 | | -0.696946 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039041 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.022270 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039041 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.022270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020335 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412896 11.235476 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.824370791907413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.0925 % / 0.4492 % ||T1||/||T2|| : 13.5497 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 | 6 | | 0.696726 | | 7 2 | 1 1 | 3 | | 0.696726 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003814 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003814 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004481 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005097 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004481 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005097 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003707 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005003 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006457 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008269 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008523 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003979 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003220 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007212 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004015 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004015 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003979 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003220 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003707 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007061 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008269 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004196 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008523 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005003 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006457 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003237 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007212 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004962 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004344 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004962 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004344 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004487 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004733 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003268 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005196 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011360 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003408 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003742 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003172 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004713 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003523 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005751 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003688 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003655 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004153 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007363 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.004161 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003103 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002987 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005553 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003324 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004120 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005287 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004513 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003738 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005813 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004010 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006083 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004057 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003177 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003787 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012724 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003703 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004653 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010651 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003001 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005143 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003760 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004487 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004733 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003268 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005196 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003408 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003172 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007363 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004713 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003523 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011360 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005751 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003688 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003655 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004153 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003103 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.004161 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003742 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002987 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005553 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004513 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004010 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003001 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003760 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005287 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003787 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012724 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003703 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004653 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003738 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005813 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003177 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006083 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010651 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003324 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004120 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004057 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005143 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.003250 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.006540 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004127 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003148 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010155 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004438 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003215 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004400 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003032 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006930 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003458 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003380 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005314 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008164 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006130 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004318 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003221 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004724 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006688 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.006768 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005998 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006285 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005072 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004438 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004724 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006688 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.003250 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.006540 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003215 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004400 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006930 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007061 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004196 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005072 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.006768 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005998 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004127 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003148 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003032 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003458 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003380 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005314 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008164 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004318 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003221 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003237 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010155 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006285 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002944 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9340482108 Total MP2 energy: -109.2191245080 Total CC2 energy: -109.2223127536 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9544427 | 25.97171 | 209475.952 | 94.94 | | ^1Ag | 2 | 0.9938836 | 27.04495 | 218132.225 | 95.72 | | ^1Ag | 3 | 1.0768522 | 29.30264 | 236341.736 | 94.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8794846 | 23.93199 | 193024.560 | 99.26 | | ^3Ag | 2 | 0.9635681 | 26.22002 | 211478.752 | 98.73 | | ^3Ag | 3 | 1.0056610 | 27.36543 | 220717.077 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5610703 | 15.26750 | 123140.689 | 94.36 | | ^1B3u | 2 | 1.0039571 | 27.31906 | 220343.114 | 95.70 | | ^1B3u | 3 | 1.0726365 | 29.18792 | 235416.496 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4547044 | 12.37314 | 99796.089 | 98.82 | | ^3B3u | 2 | 0.9789765 | 26.63931 | 214860.501 | 98.73 | | ^3B3u | 3 | 1.0327929 | 28.10372 | 226671.834 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5610703 | 15.26750 | 123140.689 | 94.36 | | ^1B2u | 2 | 1.0039571 | 27.31906 | 220343.114 | 95.70 | | ^1B2u | 3 | 1.0726365 | 29.18792 | 235416.496 | 98.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4547044 | 12.37314 | 99796.089 | 98.82 | | ^3B2u | 2 | 0.9789765 | 26.63931 | 214860.501 | 98.73 | | ^3B2u | 3 | 1.0327929 | 28.10372 | 226671.834 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0803155 | 29.39688 | 237101.839 | 97.12 | | ^1B1g | 2 | 1.0833311 | 29.47894 | 237763.682 | 97.38 | | ^1B1g | 3 | 1.7027450 | 46.33405 | 373709.339 | 12.28 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0574168 | 28.77377 | 232076.157 | 99.30 | | ^3B1g | 2 | 1.0837884 | 29.49138 | 237864.064 | 99.19 | | ^3B1g | 3 | 1.7215293 | 46.84520 | 377832.004 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4807862 | 13.08286 | 105520.379 | 98.21 | | ^1B1u | 2 | 0.6905047 | 18.78959 | 151548.257 | 97.91 | | ^1B1u | 3 | 0.8456655 | 23.01173 | 185602.127 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3776948 | 10.27760 | 82894.424 | 99.61 | | ^3B1u | 2 | 0.4221092 | 11.48617 | 92642.250 | 99.59 | | ^3B1u | 3 | 0.7987183 | 21.73423 | 175298.409 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4098864 | 11.15358 | 89959.658 | 96.06 | | ^1B2g | 2 | 0.9490450 | 25.82483 | 208291.308 | 97.07 | | ^1B2g | 3 | 1.1008316 | 29.95515 | 241604.617 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3539547 | 9.63160 | 77684.072 | 99.04 | | ^3B2g | 2 | 0.9222677 | 25.09618 | 202414.364 | 99.20 | | ^3B2g | 3 | 1.0819855 | 29.44232 | 237468.362 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4098864 | 11.15358 | 89959.658 | 96.06 | | ^1B3g | 2 | 0.9490450 | 25.82483 | 208291.308 | 97.07 | | ^1B3g | 3 | 1.1008316 | 29.95515 | 241604.617 | 94.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3539547 | 9.63160 | 77684.072 | 99.04 | | ^3B3g | 2 | 0.9222677 | 25.09618 | 202414.364 | 99.20 | | ^3B3g | 3 | 1.0819855 | 29.44232 | 237468.362 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4623479 | 12.58113 | 101473.638 | 98.58 | | ^1Au | 2 | 0.4807861 | 13.08286 | 105520.353 | 98.21 | | ^1Au | 3 | 1.2893751 | 35.08568 | 282985.114 | 95.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4221099 | 11.48619 | 92642.406 | 99.59 | | ^3Au | 2 | 0.4595200 | 12.50417 | 100852.977 | 99.44 | | ^3Au | 3 | 1.2726755 | 34.63126 | 279319.993 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2678700809 2 ^1Ag -108.2284291968 3 ^1Ag -108.1454605593 1 ^3Ag -108.3428281359 2 ^3Ag -108.2587446516 3 ^3Ag -108.2166517465 1 ^1B3u -108.6612424844 2 ^1B3u -108.2183556473 3 ^1B3u -108.1496762633 1 ^3B3u -108.7676083107 2 ^3B3u -108.2433362687 3 ^3B3u -108.1895198766 1 ^1B2u -108.6612424844 2 ^1B2u -108.2183556473 3 ^1B2u -108.1496762633 1 ^3B2u -108.7676083107 2 ^3B2u -108.2433362687 3 ^3B2u -108.1895198766 1 ^1B1g -108.1419972768 2 ^1B1g -108.1389816967 3 ^1B1g -107.5195677044 1 ^3B1g -108.1648959686 2 ^3B1g -108.1385243245 3 ^3B1g -107.5007834585 1 ^1B1u -108.7415265283 2 ^1B1u -108.5318080796 3 ^1B1u -108.3766472303 1 ^3B1u -108.8446179655 2 ^3B1u -108.8002036013 3 ^3B1u -108.4235944266 1 ^1B2g -108.8124263893 2 ^1B2g -108.2732677148 3 ^1B2g -108.1214811115 1 ^3B2g -108.8683580725 2 ^3B2g -108.3000450443 3 ^3B2g -108.1403272745 1 ^1B3g -108.8124263893 2 ^1B3g -108.2732677148 3 ^1B3g -108.1214811115 1 ^3B3g -108.8683580725 2 ^3B3g -108.3000450443 3 ^3B3g -108.1403272745 1 ^1Au -108.7599648348 2 ^1Au -108.7415266459 3 ^1Au -107.9329376889 1 ^3Au -108.8002028889 2 ^3Au -108.7627927734 3 ^3Au -107.9496372122 Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2223127536 Total CCSD energy: -109.2273215107 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9027658 | 24.56551 | 198134.200 | 24.11 | | ^1Ag | 2 | 0.9077304 | 24.70060 | 199223.788 | 3.46 | | ^1Ag | 3 | 0.9575141 | 26.05528 | 210150.056 | 85.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8745372 | 23.79737 | 191938.738 | 98.78 | | ^3Ag | 2 | 0.9613899 | 26.16075 | 211000.695 | 98.56 | | ^3Ag | 3 | 1.0079768 | 27.42844 | 221225.334 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5456408 | 14.84764 | 119754.310 | 88.51 | | ^1B3u | 2 | 0.9469398 | 25.76754 | 207829.269 | 14.89 | | ^1B3u | 3 | 0.9984420 | 27.16899 | 219132.691 | 73.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4492558 | 12.22487 | 98600.249 | 98.33 | | ^3B3u | 2 | 0.8674549 | 23.60465 | 190384.346 | 7.31 | | ^3B3u | 3 | 0.9459479 | 25.74055 | 207611.572 | 4.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5456408 | 14.84764 | 119754.310 | 88.51 | | ^1B2u | 2 | 0.9469398 | 25.76754 | 207829.269 | 14.89 | | ^1B2u | 3 | 0.9984420 | 27.16899 | 219132.691 | 73.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4492558 | 12.22487 | 98600.249 | 98.33 | | ^3B2u | 2 | 0.8674549 | 23.60465 | 190384.346 | 7.31 | | ^3B2u | 3 | 0.9459479 | 25.74055 | 207611.572 | 4.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8854747 | 24.09499 | 194339.224 | 0.33 | | ^1B1g | 2 | 1.0295029 | 28.01420 | 225949.777 | 60.32 | | ^1B1g | 3 | 1.0485706 | 28.53306 | 230134.644 | 78.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8559374 | 23.29124 | 187856.545 | 0.00 | | ^3B1g | 2 | 0.9110011 | 24.78960 | 199941.620 | 1.82 | | ^3B1g | 3 | 0.9675616 | 26.32869 | 212355.223 | 8.87 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4714127 | 12.82779 | 103463.119 | 96.84 | | ^1B1u | 2 | 0.6914766 | 18.81604 | 151761.576 | 97.00 | | ^1B1u | 3 | 0.8474986 | 23.06161 | 186004.444 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3660918 | 9.96186 | 80347.856 | 99.51 | | ^3B1u | 2 | 0.4149034 | 11.29010 | 91060.775 | 99.48 | | ^3B1u | 3 | 0.7949256 | 21.63103 | 174465.995 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4073823 | 11.08544 | 89410.075 | 94.39 | | ^1B2g | 2 | 0.9337020 | 25.40732 | 204923.902 | 93.05 | | ^1B2g | 3 | 1.0162760 | 27.65428 | 223046.800 | 40.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3514867 | 9.56444 | 77142.410 | 98.84 | | ^3B2g | 2 | 0.9087107 | 24.72728 | 199438.948 | 98.05 | | ^3B2g | 3 | 0.9682713 | 26.34800 | 212510.986 | 26.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4073823 | 11.08544 | 89410.075 | 94.39 | | ^1B3g | 2 | 0.9337020 | 25.40732 | 204923.902 | 93.05 | | ^1B3g | 3 | 1.0162760 | 27.65428 | 223046.800 | 40.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3514867 | 9.56444 | 77142.410 | 98.84 | | ^3B3g | 2 | 0.9087107 | 24.72728 | 199438.948 | 98.05 | | ^3B3g | 3 | 0.9682713 | 26.34800 | 212510.986 | 26.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4574477 | 12.44779 | 100398.172 | 98.03 | | ^1Au | 2 | 0.4714124 | 12.82778 | 103463.067 | 96.84 | | ^1Au | 3 | 1.1016170 | 29.97652 | 241776.990 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4149035 | 11.29010 | 91060.785 | 99.48 | | ^3Au | 2 | 0.4484249 | 12.20226 | 98417.878 | 99.10 | | ^3Au | 3 | 0.9217880 | 25.08313 | 202309.088 | 1.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3245556625 2 ^1Ag -108.3195911323 3 ^1Ag -108.2698073930 1 ^3Ag -108.3527842626 2 ^3Ag -108.2659315968 3 ^3Ag -108.2193447111 1 ^1B3u -108.6816807200 2 ^1B3u -108.2803816764 3 ^1B3u -108.2288794942 1 ^3B3u -108.7780657144 2 ^3B3u -108.3598665942 3 ^3B3u -108.2813735780 1 ^1B2u -108.6816807200 2 ^1B2u -108.2803816764 3 ^1B2u -108.2288794942 1 ^3B2u -108.7780657144 2 ^3B2u -108.3598665942 3 ^3B2u -108.2813735780 1 ^1B1g -108.3418468438 2 ^1B1g -108.1978185668 3 ^1B1g -108.1787509080 1 ^3B1g -108.3713841058 2 ^3B1g -108.3163204485 3 ^3B1g -108.2597599135 1 ^1B1u -108.7559088509 2 ^1B1u -108.5358448871 3 ^1B1u -108.3798228990 1 ^3B1u -108.8612297393 2 ^3B1u -108.8124180857 3 ^3B1u -108.4323959378 1 ^1B2g -108.8199392315 2 ^1B2g -108.2936195045 3 ^1B2g -108.2110455020 1 ^3B2g -108.8758348274 2 ^3B2g -108.3186107939 3 ^3B2g -108.2590502041 1 ^1B3g -108.8199392315 2 ^1B3g -108.2936195045 3 ^1B3g -108.2110455020 1 ^3B3g -108.8758348274 2 ^3B3g -108.3186107939 3 ^3B3g -108.2590502041 1 ^1Au -108.7698737778 2 ^1Au -108.7559090859 3 ^1Au -108.1257044780 1 ^3Au -108.8124180421 2 ^3Au -108.7788966586 3 ^3Au -108.3055334712 Total SCF energy: -108.9340482108 Total RSTAR energy: -109.2273215107 Total CC3 energy: -109.2372669531 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8273226 | 22.51259 | 181576.311 | 2.57 | | ^1Ag | 2 | 0.8373545 | 22.78558 | 183778.070 | 3.05 | | ^1Ag | 3 | 0.9485593 | 25.81161 | 208184.693 | 87.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8419048 | 22.90940 | 184776.747 | 0.74 | | ^3Ag | 2 | 0.8722607 | 23.73542 | 191439.086 | 98.47 | | ^3Ag | 3 | 0.9604436 | 26.13500 | 210793.011 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5412576 | 14.72837 | 118792.319 | 84.42 | | ^1B3u | 2 | 0.8586961 | 23.36631 | 188462.014 | 8.85 | | ^1B3u | 3 | 0.9272741 | 25.23241 | 203513.146 | 2.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4489143 | 12.21558 | 98525.290 | 97.89 | | ^3B3u | 2 | 0.7833819 | 21.31691 | 171932.453 | 2.74 | | ^3B3u | 3 | 0.8471692 | 23.05265 | 185932.149 | 3.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5412576 | 14.72837 | 118792.319 | 84.42 | | ^1B2u | 2 | 0.8586961 | 23.36631 | 188462.014 | 8.85 | | ^1B2u | 3 | 0.9272741 | 25.23241 | 203513.146 | 2.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4489143 | 12.21558 | 98525.290 | 97.89 | | ^3B2u | 2 | 0.7833819 | 21.31691 | 171932.453 | 2.74 | | ^3B2u | 3 | 0.8471692 | 23.05265 | 185932.149 | 3.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8007970 | 21.79079 | 175754.619 | 0.24 | | ^1B1g | 2 | 0.9818735 | 26.71814 | 215496.316 | 1.97 | | ^1B1g | 3 | 0.9904221 | 26.95076 | 217372.522 | 18.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7693836 | 20.93599 | 168860.183 | 0.00 | | ^3B1g | 2 | 0.8419071 | 22.90946 | 184777.245 | 0.75 | | ^3B1g | 3 | 0.8924494 | 24.28478 | 195870.008 | 2.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4663290 | 12.68946 | 102347.378 | 96.48 | | ^1B1u | 2 | 0.6702464 | 18.23833 | 147102.071 | 96.59 | | ^1B1u | 3 | 0.8450395 | 22.99469 | 185464.733 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3656110 | 9.94878 | 80242.329 | 99.48 | | ^3B1u | 2 | 0.4129029 | 11.23566 | 90621.716 | 99.46 | | ^3B1u | 3 | 0.7894741 | 21.48268 | 173269.537 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4062605 | 11.05491 | 89163.864 | 93.30 | | ^1B2g | 2 | 0.9224589 | 25.10138 | 202456.326 | 83.82 | | ^1B2g | 3 | 0.9547143 | 25.97910 | 209535.561 | 33.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3504752 | 9.53692 | 76920.414 | 98.65 | | ^3B2g | 2 | 0.8866860 | 24.12795 | 194605.088 | 43.65 | | ^3B2g | 3 | 0.9028720 | 24.56840 | 198157.489 | 92.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4062605 | 11.05491 | 89163.864 | 93.30 | | ^1B3g | 2 | 0.9224589 | 25.10138 | 202456.326 | 83.82 | | ^1B3g | 3 | 0.9547143 | 25.97910 | 209535.561 | 33.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3504752 | 9.53692 | 76920.414 | 98.65 | | ^3B3g | 2 | 0.8866860 | 24.12795 | 194605.088 | 43.65 | | ^3B3g | 3 | 0.9028720 | 24.56840 | 198157.489 | 92.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4538079 | 12.34874 | 99599.325 | 98.00 | | ^1Au | 2 | 0.4663289 | 12.68945 | 102347.363 | 96.48 | | ^1Au | 3 | 1.0047603 | 27.34092 | 220519.405 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4128962 | 11.23548 | 90620.232 | 99.46 | | ^3Au | 2 | 0.4433900 | 12.06526 | 97312.866 | 98.97 | | ^3Au | 3 | 0.8442242 | 22.97251 | 185285.793 | 1.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4099443983 2 ^1Ag -108.3999124449 3 ^1Ag -108.2887076885 1 ^3Ag -108.3953621373 2 ^3Ag -108.3650062885 3 ^3Ag -108.2768233190 1 ^1B3u -108.6960093193 2 ^1B3u -108.3785708279 3 ^1B3u -108.3099928225 1 ^3B3u -108.7883526954 2 ^3B3u -108.4538850478 3 ^3B3u -108.3900977402 1 ^1B2u -108.6960093193 2 ^1B2u -108.3785708279 3 ^1B2u -108.3099928225 1 ^3B2u -108.7883526954 2 ^3B2u -108.4538850478 3 ^3B2u -108.3900977402 1 ^1B1g -108.4364699804 2 ^1B1g -108.2553934838 3 ^1B1g -108.2468448592 1 ^3B1g -108.4678833417 2 ^3B1g -108.3953598699 3 ^3B1g -108.3448175205 1 ^1B1u -108.7709379836 2 ^1B1u -108.5670205965 3 ^1B1u -108.3922274435 1 ^3B1u -108.8716559986 2 ^3B1u -108.8243640282 3 ^3B1u -108.4477928467 1 ^1B2g -108.8310064947 2 ^1B2g -108.3148080505 3 ^1B2g -108.2825526788 1 ^3B2g -108.8867917545 2 ^3B2g -108.3505809230 3 ^3B2g -108.3343949915 1 ^1B3g -108.8310064947 2 ^1B3g -108.3148080505 3 ^1B3g -108.2825526788 1 ^3B3g -108.8867917545 2 ^3B3g -108.3505809230 3 ^3B3g -108.3343949915 1 ^1Au -108.7834590338 2 ^1Au -108.7709380520 3 ^1Au -108.2325066036 1 ^3Au -108.8243707919 2 ^3Au -108.7938769076 3 ^3Au -108.3930427553 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1336.232 262.889 Date and time (Linux) : Wed Oct 9 09:11:54 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 16 seconds Total wall time used in DALTON: 4 minutes 23 seconds Date and time (Linux) : Wed Oct 9 09:11:54 2019 Host name : nazare020.cluster