************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.000 ******************************************************************* *********** 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 1.00000000 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 1.0000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 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: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.842520 0.000000 1.000000 0.000000 IC 7.842520 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64440.89 MHz ( 2.149517 cm-1) @ Nuclear repulsion energy : 24.500000000000 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: 0.03 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 -15.710764 -1.377456 -0.467665 Huckel EHT eigenvalues for symmetry : 2 -0.656200 Huckel EHT eigenvalues for symmetry : 3 -0.656200 Huckel EHT eigenvalues for symmetry : 5 -15.698929 -0.810175 -0.212611 Huckel EHT eigenvalues for symmetry : 6 -0.361200 Huckel EHT eigenvalues for symmetry : 7 -0.361200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.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 -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 -108.604210021 2.84D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008967 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.943790341 4.45D-01 -3.40D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995048 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.954100018 9.03D-02 -1.03D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000572 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.954715160 1.60D-02 -6.15D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000067 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.954735972 1.52D-03 -2.08D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000167 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.954736149 1.00D-04 -1.77D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000160 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.954736150 7.08D-06 -4.89D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000161 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.954736150 7.63D-07 -3.95D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -108.954736149735 7.63D-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 -15.67534624 -1.50082164 -0.63001668 0.79236552 0.88309757 1.74467902 2.82771662 3.87136913 2 B3u -0.62583792 0.86002156 1.92376642 3 B2u -0.62583792 0.86002156 1.92376642 4 B1g 1.74467902 5 B1u -15.67097683 -0.76162132 0.60394315 1.16237711 1.63386106 2.32644356 3.37740965 4.24708564 6 B2g 0.19659161 1.06024163 3.04044338 7 B3g 0.19659161 1.06024163 3.04044338 8 Au 2.32644356 E(LUMO) : 0.19659161 au (symmetry 7) - E(HOMO) : -0.62583792 au (symmetry 3) ------------------------------------------ gap : 0.82242953 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.029 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.954736149735 @ Nuclear repulsion: 24.500000000000 @ Electronic energy: -133.454736149735 @ Final gradient norm: 0.000000763309 Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.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 0.7070 -0.0127 -0.0110 -0.2630 -0.3297 0.0000 -0.3155 2 N :s 0.0033 0.6596 0.1965 -1.0002 -1.4345 0.0000 -0.7362 3 N :s 0.0000 -0.2026 0.2349 0.9616 1.9204 -0.0000 0.9968 4 N :pz -0.0023 -0.3346 0.6679 0.5018 -0.5913 -0.0000 0.4835 5 N :pz 0.0015 0.1213 -0.1013 -1.1320 0.6951 0.0000 -0.8157 6 N :dxx -0.0009 -0.0065 0.0035 -0.0385 -0.0993 -0.3234 -0.3984 7 N :dyy -0.0009 -0.0065 0.0035 -0.0385 -0.0993 0.3234 -0.3984 8 N :dzz -0.0004 0.0189 -0.0180 -0.0915 -0.1124 0.0000 0.3294 Orbital 8 1 N :s 0.3736 2 N :s 2.6693 3 N :s -0.7341 4 N :pz -0.2019 5 N :pz 0.1667 6 N :dxx -0.4581 7 N :dyy -0.4581 8 N :dzz -0.6654 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6342 -0.9287 0.4549 2 N :px -0.0454 1.0479 -0.2892 3 N :dxz -0.0485 0.1040 0.5962 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6342 -0.9287 0.4549 2 N :py -0.0454 1.0479 -0.2892 3 N :dyz -0.0485 0.1040 0.5962 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6468 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7081 0.0009 0.0172 0.2899 -0.6448 0.0000 0.2990 2 N :s 0.0044 0.6398 -0.3484 0.8484 -2.6740 0.0000 1.2395 3 N :s -0.0022 0.0629 -4.0973 -3.1216 8.6129 0.0000 2.1647 4 N :pz -0.0035 0.3311 0.0434 0.9537 0.4403 -0.0000 -1.8293 5 N :pz 0.0021 -0.0368 2.7473 0.2163 -3.2779 -0.0000 -0.6444 6 N :dxx -0.0008 0.0026 0.0065 0.0169 -0.1672 -0.3941 -0.2859 7 N :dyy -0.0008 0.0026 0.0065 0.0169 -0.1672 0.3941 -0.2859 8 N :dzz 0.0003 -0.0095 -0.0501 0.2225 0.0552 0.0000 0.7596 Orbital 8 1 N :s -0.1726 2 N :s 0.9104 3 N :s 3.8680 4 N :pz 0.6449 5 N :pz -1.6645 6 N :dxx -0.6490 7 N :dyy -0.6490 8 N :dzz -0.7051 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6235 1.0852 -0.4504 2 N :px 0.4254 -1.6849 -0.2803 3 N :dxz 0.0127 0.0848 1.1479 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6235 1.0852 -0.4504 2 N :py 0.4254 -1.6849 -0.2803 3 N :dyz 0.0127 0.0848 1.1479 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7882 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:25:58 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.2608773119978309 Iter. 1: Coupled cluster CC2 energy : -109.2607575337235630 Iter. 2: Coupled cluster CC2 energy : -109.2646638627979314 Iter. 3: Coupled cluster CC2 energy : -109.2651386238419917 Iter. 4: Coupled cluster CC2 energy : -109.2651250052239220 Iter. 5: Coupled cluster CC2 energy : -109.2651264266552147 Iter. 6: Coupled cluster CC2 energy : -109.2651266393573906 Iter. 7: Coupled cluster CC2 energy : -109.2651266354575199 CC2 energy converged to within 0.10D-07 is -109.265126635458 Final 2-norm of the CC vector function: 2.68250275D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9547361497 Total MP2 energy: -109.2608773120 Total CC2 energy: -109.2651266355 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9504329965 25.8625974341 2 1.0008548459 27.2346457491 3 1.0663911716 29.0179798893 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.314693638940369 @@ 1 2 -108.264271789597871 @@ 1 3 -108.198735463829891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9527 % Double Excitation Contribution : 6.0473 % ||T1||/||T2|| : 3.9416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942811 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.055724 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.116909 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.116911 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.051376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193858 Printed all double excitations greater than 0.049182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9512 % Double Excitation Contribution : 4.0488 % ||T1||/||T2|| : 4.8681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.938650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.043486 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041893 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041892 | | 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | 0.048468 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093570 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4336 % Double Excitation Contribution : 5.5664 % ||T1||/||T2|| : 4.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.878446 | | 2 2 | 1 1 | 16 | | -0.270314 | | 3 3 | 1 1 | 18 | | -0.270332 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.049616 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.049614 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.094058 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.094058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047187 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8840635906 24.0565940297 2 0.9671946984 26.3187065445 3 0.9992493943 27.1909591904 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.381063044862159 @@ 1 2 -108.297931937037518 @@ 1 3 -108.265877241138995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0696 % Double Excitation Contribution (+/-): 0.2731 % / 0.6573 % ||T1||/||T2|| : 10.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.329658 | | 1 1 | 2 3 | 12 | | 0.320462 | | 5 5 | 1 2 | 26 | | 0.861881 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.023815 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035612 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.023815 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7555 % Double Excitation Contribution (+/-): 0.4285 % / 0.8160 % ||T1||/||T2|| : 8.9082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.838422 | | 1 1 | 2 3 | 12 | | 0.378627 | | 2 2 | 1 1 | 16 | | 0.243492 | | 3 3 | 1 1 | 18 | | 0.243507 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.033001 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.033002 | | 1 5 5 1 | 1 2 2 3 | 30 14 | (-) 1332 | -0.022667 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040905 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4819 % Double Excitation Contribution (+/-): 0.9459 % / 1.5722 % ||T1||/||T2|| : 6.2219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.412638 | | 1 1 | 2 3 | 12 | | -0.668306 | | 2 2 | 1 1 | 16 | | -0.268307 | | 3 3 | 1 1 | 18 | | -0.268312 | | 5 5 | 1 2 | 26 | | 0.445201 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045342 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.054044 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045342 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.054043 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.040756 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.040756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5444350317 14.8148308255 2 1.0104515441 27.4957851923 3 1.0668255202 29.0297991138 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.720691603736228 @@ 2 2 -108.254675091350009 @@ 2 3 -108.198301115306450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5940 % Double Excitation Contribution : 6.4060 % ||T1||/||T2|| : 3.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.959370 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.053237 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.149638 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119044 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1076 % Double Excitation Contribution : 4.8924 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.972647 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.045332 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.070214 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.057489 | | 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.050094 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087384 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1361 % Double Excitation Contribution : 1.8639 % ||T1||/||T2|| : 7.2561 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 | 7 | | 0.979401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.049919 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.033193 | | 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.028510 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.033113 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.031711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027305 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4398184851 11.9680697816 2 0.9858262845 26.8256977926 3 1.0253614170 27.9015034717 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.825308150326052 @@ 2 2 -108.279300350927457 @@ 2 3 -108.239765218472442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.3442 % / 0.9851 % ||T1||/||T2|| : 8.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.983724 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039263 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.039271 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.053485 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5644 % Double Excitation Contribution (+/-): 0.4488 % / 0.9868 % ||T1||/||T2|| : 8.2860 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 | 7 | | 0.225708 | | 2 1 | 1 3 | 5 | | 0.939713 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.034648 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.028949 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.029459 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.024166 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.040311 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.1275 % / 0.4200 % ||T1||/||T2|| : 13.4774 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 | 7 | | 0.943073 | | 2 1 | 1 3 | 5 | | -0.263025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.015606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014799 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5444350317 14.8148308255 2 1.0104515441 27.4957851923 3 1.0668255202 29.0297991138 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.720691603736228 @@ 3 2 -108.254675091350023 @@ 3 3 -108.198301115306435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5940 % Double Excitation Contribution : 6.4060 % ||T1||/||T2|| : 3.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.959370 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.053237 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119044 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.149638 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.057015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193488 Printed all double excitations greater than 0.050620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1076 % Double Excitation Contribution : 4.8924 % ||T1||/||T2|| : 4.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.972647 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.045332 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.057489 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.070214 | | 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.050094 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087860 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195046 Printed all double excitations greater than 0.044238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1361 % Double Excitation Contribution : 1.8639 % ||T1||/||T2|| : 7.2561 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 | 8 | | 0.979401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.049919 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.033193 | | 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.028510 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.031711 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.033113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027305 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4398184851 11.9680697816 2 0.9858262845 26.8256977926 3 1.0253614170 27.9015034717 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.825308150326052 @@ 3 2 -108.279300350927471 @@ 3 3 -108.239765218472442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.3442 % / 0.9851 % ||T1||/||T2|| : 8.6153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.983724 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.053485 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039263 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026969 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.039271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5644 % Double Excitation Contribution (+/-): 0.4488 % / 0.9868 % ||T1||/||T2|| : 8.2860 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 | 8 | | 0.225708 | | 3 1 | 1 3 | 5 | | 0.939713 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.034648 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.028949 | | 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.024166 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.029459 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.040121 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.040311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.1275 % / 0.4200 % ||T1||/||T2|| : 13.4774 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 | 8 | | 0.943073 | | 3 1 | 1 3 | 5 | | -0.263025 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.015606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014799 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0746738655 29.2433634532 2 1.0779561906 29.3326800632 3 1.6198852194 44.0793190813 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.190452770006331 @@ 4 2 -108.187170444883591 @@ 4 3 -107.645241416053068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3858 % Double Excitation Contribution : 3.6142 % ||T1||/||T2|| : 5.1642 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 | 6 | | 0.694012 | | 3 2 | 1 1 | 4 | | 0.694032 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.042141 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.048139 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.057626 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.042141 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.057626 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.048139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7481 % Double Excitation Contribution : 3.2519 % ||T1||/||T2|| : 5.4545 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 | 6 | | 0.695369 | | 3 2 | 1 1 | 4 | | -0.695364 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.036653 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.048292 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.051594 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.036652 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.036653 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.036653 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.051597 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.048294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0468 % Double Excitation Contribution : 93.9532 % ||T1||/||T2|| : 0.2537 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 | 6 | | 0.052720 | | 2 3 | 2 1 | 7 | | 0.165622 | | 3 2 | 1 1 | 4 | | 0.052719 | | 3 2 | 2 1 | 5 | | 0.165620 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520448 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.445270 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520858 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.444870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.049180 Printed all double excitations greater than 0.193859 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 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 1.0530072344 28.6537844302 2 1.0781394834 29.3376677160 3 1.6228690001 44.1605118851 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.212119401090035 @@ 4 2 -108.186987152009053 @@ 4 3 -107.642257635321911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1473 % Double Excitation Contribution (+/-): 0.1447 % / 0.7080 % ||T1||/||T2|| : 10.7830 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 | 6 | | 0.703944 | | 3 2 | 1 1 | 4 | | 0.703944 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.020910 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.025642 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.025644 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.020911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9990 % Double Excitation Contribution (+/-): 0.1524 % / 0.8486 % ||T1||/||T2|| : 9.9447 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 | 6 | | -0.703410 | | 3 2 | 1 1 | 4 | | 0.703413 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.021329 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.021282 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.029243 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.021329 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.029243 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.021283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5938 % Double Excitation Contribution (+/-): 0.0302 % / 81.3760 % ||T1||/||T2|| : 0.4779 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 | 6 | | 0.091449 | | 2 3 | 2 1 | 7 | | 0.290871 | | 3 2 | 1 1 | 4 | | -0.091448 | | 3 2 | 2 1 | 5 | | -0.290872 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.520257 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.368521 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.520257 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.368523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.086241 Printed all double excitations greater than 0.180451 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4384373542 11.9304872983 2 0.6501014256 17.6901596683 3 0.8297699178 22.5791880378 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.826689281216048 @@ 5 2 -108.615025209825561 @@ 5 3 -108.435356717704636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1653 % Double Excitation Contribution : 1.8347 % ||T1||/||T2|| : 7.3147 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 | 19 | | 0.696017 | | 7 3 | 1 1 | 22 | | -0.696017 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030900 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032420 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032420 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.030900 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.030132 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035357 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.030132 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8942 % Double Excitation Contribution : 2.1058 % ||T1||/||T2|| : 6.8182 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 | 19 | | 0.674038 | | 7 3 | 1 1 | 22 | | 0.674038 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030996 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032361 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.032361 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030996 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.033631 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035164 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.033631 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4288 % Double Excitation Contribution : 4.5712 % ||T1||/||T2|| : 4.5691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.970833 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.058561 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.056452 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093173 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042761 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3333092886 9.0698071123 2 0.3780559897 10.2874267875 3 0.7834554510 21.3189072874 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.931817346877168 @@ 5 2 -108.887070645798048 @@ 5 3 -108.481671184498751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6046 % Double Excitation Contribution (+/-): 0.1273 % / 0.2681 % ||T1||/||T2|| : 15.8717 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 | 19 | | 0.695423 | | 7 3 | 1 1 | 22 | | 0.695423 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005161 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005300 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005161 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005300 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.002898 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.002898 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003476 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003476 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003868 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003155 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004330 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011609 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004548 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009938 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004751 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002730 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005271 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002843 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003021 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003108 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003092 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004740 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006657 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003317 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003178 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003868 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003155 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004330 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002730 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003108 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003092 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004740 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006657 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010710 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003423 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009938 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003356 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003178 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003317 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010141 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004751 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011609 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004548 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005271 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002843 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003021 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004808 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004018 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004808 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004018 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002866 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009064 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003041 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009064 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004463 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003362 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002890 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003650 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003918 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004634 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005218 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005218 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002645 | | 6 1 1 2 | 1 4 2 1 | 4 10 | (+) 1238 | -0.002551 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.003144 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006261 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002667 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003328 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003548 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004526 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003943 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007219 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002876 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.002882 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002880 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008706 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008706 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002995 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002828 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002880 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007974 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003809 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009064 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002866 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009064 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003041 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004463 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003362 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002890 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005218 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003650 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003918 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004634 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005218 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002880 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002645 | | 7 1 1 3 | 2 4 1 1 | 2 11 | (+) 1616 | -0.002551 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003144 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006261 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003943 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007219 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003548 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004526 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002882 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003328 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008706 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002876 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002667 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002880 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007974 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008706 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002995 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002828 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003809 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003155 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003155 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003423 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010710 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003356 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.002515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5839 % Double Excitation Contribution (+/-): 0.1035 % / 0.3126 % ||T1||/||T2|| : 15.4711 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 | 19 | | -0.697878 | | 7 3 | 1 1 | 22 | | 0.697878 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004957 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005524 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004957 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005524 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003524 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003524 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003946 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003440 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.002771 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004412 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011806 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.004599 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.003397 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011955 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003028 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002871 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004978 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003147 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003052 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003181 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003209 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004988 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006620 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003400 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.012583 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003817 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.002617 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003946 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003440 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.002771 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004412 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002871 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003181 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003209 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004988 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006620 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.012583 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.002617 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009460 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.003397 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003449 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003817 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003400 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005840 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011955 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011806 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004599 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003028 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004978 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003147 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003052 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004635 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.003993 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004635 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003993 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002985 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009114 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003142 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004056 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004672 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003501 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002914 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003705 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003987 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004700 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005047 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.002632 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003139 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006369 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.002680 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004555 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003901 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.002622 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003533 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003379 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004943 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003912 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008128 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003222 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002748 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002714 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003793 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008415 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.003063 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002843 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002929 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003913 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002687 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003759 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004056 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002985 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009114 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003142 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004672 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003501 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002914 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003705 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003987 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004700 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005047 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002929 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002632 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004555 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003139 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006369 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003901 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.002622 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003913 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002687 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003912 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008128 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003379 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004943 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002748 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003533 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003222 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002680 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002714 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003793 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008415 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003063 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002843 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003759 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004511 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004808 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002782 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004156 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004652 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004511 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004808 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002782 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009460 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003449 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005840 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004156 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.002580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6998 % Double Excitation Contribution (+/-): 0.4210 % / 0.8792 % ||T1||/||T2|| : 8.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.975775 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043316 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043316 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.030473 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.030473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022805 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3777306476 10.2785737803 2 0.9162923459 24.9335830724 3 1.1107421603 30.2248316835 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.887395987835291 @@ 6 2 -108.348834289575990 @@ 6 3 -108.154384475108571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8357 % Double Excitation Contribution : 4.1643 % ||T1||/||T2|| : 4.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.970507 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.058052 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114360 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.091483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1197 % Double Excitation Contribution : 2.8803 % ||T1||/||T2|| : 5.8068 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 | 10 | | 0.978937 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.034890 | | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.047480 | | 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.042093 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.038748 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.039333 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.038027 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.057655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8321 % Double Excitation Contribution : 8.1679 % ||T1||/||T2|| : 3.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.744247 | | 6 1 | 1 2 | 4 | | 0.571679 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.076487 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.154858 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.069759 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.096437 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057159 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3244378182 8.8284021228 2 0.8840900815 24.0573148838 3 1.0940927596 29.7717784430 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.940688817274420 @@ 6 2 -108.381036553960485 @@ 6 3 -108.171033875849872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9711 % Double Excitation Contribution (+/-): 0.3072 % / 0.7217 % ||T1||/||T2|| : 9.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.985646 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032707 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.044338 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2499 % Double Excitation Contribution (+/-): 0.1916 % / 0.5585 % ||T1||/||T2|| : 11.5029 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 | 10 | | 0.968224 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.019149 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.018243 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.021346 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.017817 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.018377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4498 % Double Excitation Contribution (+/-): 0.2903 % / 1.2599 % ||T1||/||T2|| : 7.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.285717 | | 6 1 | 1 2 | 4 | | 0.884609 | | 6 1 | 2 3 | 8 | | -0.203914 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | -0.031239 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046301 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.040819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024901 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3777306476 10.2785737803 2 0.9162923459 24.9335830724 3 1.1107421603 30.2248316835 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.887395987835291 @@ 7 2 -108.348834289575990 @@ 7 3 -108.154384475108586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8357 % Double Excitation Contribution : 4.1643 % ||T1||/||T2|| : 4.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.970507 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.058052 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114360 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.091483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1197 % Double Excitation Contribution : 2.8803 % ||T1||/||T2|| : 5.8068 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 | 11 | | 0.978937 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.034890 | | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.047480 | | 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.042093 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.038748 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.038027 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.039333 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.057655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8321 % Double Excitation Contribution : 8.1679 % ||T1||/||T2|| : 3.3531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.744247 | | 7 1 | 1 2 | 4 | | 0.571679 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.076487 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.154858 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.069759 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.096437 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.191658 Printed all double excitations greater than 0.057159 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3244378182 8.8284021228 2 0.8840900815 24.0573148838 3 1.0940927596 29.7717784430 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.940688817274435 @@ 7 2 -108.381036553960485 @@ 7 3 -108.171033875849872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9711 % Double Excitation Contribution (+/-): 0.3072 % / 0.7217 % ||T1||/||T2|| : 9.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.985646 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032707 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032617 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.044338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2499 % Double Excitation Contribution (+/-): 0.1916 % / 0.5585 % ||T1||/||T2|| : 11.5029 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 | 11 | | 0.968224 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.019149 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.018243 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.018377 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.017817 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.021346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4498 % Double Excitation Contribution (+/-): 0.2903 % / 1.2599 % ||T1||/||T2|| : 7.9692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.285717 | | 7 1 | 1 2 | 4 | | 0.884609 | | 7 1 | 2 3 | 8 | | -0.203914 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | -0.031239 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046301 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.040819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024901 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4186680775 11.3925379134 2 0.4384372526 11.9304845319 3 1.2595544400 34.2742197994 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.846458557954421 @@ 8 2 -108.826689382876424 @@ 8 3 -108.005572195485655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5493 % Double Excitation Contribution : 1.4507 % ||T1||/||T2|| : 8.2420 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 | 7 | | 0.696208 | | 7 2 | 1 1 | 4 | | -0.696201 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006998 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006998 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.004947 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.004947 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009805 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011130 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009804 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011130 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009677 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005071 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015716 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.016383 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013062 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020551 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009375 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.012658 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007229 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.011933 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008018 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007229 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009676 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005071 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013059 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020553 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015718 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.016382 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009376 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.011934 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008018 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.012657 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009283 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008033 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009282 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008032 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.019020 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005388 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019020 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009782 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.006009 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.010893 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007538 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008157 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.005024 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009714 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010892 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009090 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007841 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.005129 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.005129 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.005841 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005364 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009090 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007841 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.017886 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.005137 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005364 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.017886 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.005841 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007744 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005388 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019020 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.019019 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009779 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.006009 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007538 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008156 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.005024 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009713 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010893 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.010893 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.005841 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009090 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007841 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007841 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005363 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009090 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.005138 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.017886 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.005129 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.005129 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.005841 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005364 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.017886 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007743 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009677 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006428 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006923 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009375 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006570 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009159 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013469 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005071 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006291 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005798 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016176 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010221 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006320 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006253 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009085 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011093 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016900 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.005001 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005071 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006429 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006923 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009087 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009676 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011092 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009162 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006294 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005798 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016900 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010221 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006320 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006253 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.005001 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009375 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016176 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006570 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.004818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1653 % Double Excitation Contribution : 1.8347 % ||T1||/||T2|| : 7.3146 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 | 7 | | 0.696016 | | 7 2 | 1 1 | 4 | | 0.696017 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.030130 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035362 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.030130 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7709 % Double Excitation Contribution : 5.2291 % ||T1||/||T2|| : 4.2572 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 | 8 | | 0.684042 | | 7 2 | 2 1 | 5 | | 0.684098 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.063008 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.075344 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.075349 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.063003 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.057737 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.048925 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.057735 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.048922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194701 Printed all double excitations greater than 0.045734 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3780565059 10.2874408342 2 0.4154817925 11.3058346872 3 1.2444145123 33.8622414119 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.887070129592644 @@ 8 2 -108.849644842985839 @@ 8 3 -108.020712123112048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5840 % Double Excitation Contribution (+/-): 0.1035 % / 0.3125 % ||T1||/||T2|| : 15.4716 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 | 7 | | 0.697870 | | 7 2 | 1 1 | 4 | | 0.697886 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003524 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003524 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004957 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005525 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004957 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005525 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003441 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.007015 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007520 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008189 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009033 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004443 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003344 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006153 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003874 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003344 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003442 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009459 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008191 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005840 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009033 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.007013 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007520 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006154 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003450 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003874 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004443 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004635 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003994 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004634 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003994 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009114 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002984 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004055 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003142 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004671 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003500 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002914 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005047 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003705 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003988 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004699 | | 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.002632 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | -0.003139 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.006370 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002680 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.002622 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002929 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003915 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.002687 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004555 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003901 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.003533 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004157 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003378 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004942 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003912 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.008129 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003222 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002748 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008415 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003063 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002843 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002714 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003793 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003760 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002984 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004056 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003142 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009114 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004668 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003501 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002914 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003705 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003988 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004700 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005047 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002714 | | 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.002632 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004555 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | -0.003139 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.006369 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003901 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003793 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003912 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.008128 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003378 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004943 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002747 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008415 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003222 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002680 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.002622 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.003533 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002929 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.002687 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003914 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004156 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002843 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003063 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003759 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004511 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004809 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.002969 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003403 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004652 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003180 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003208 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.002771 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.004412 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004987 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006619 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002782 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003027 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002871 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006245 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004977 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003147 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003053 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003945 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005435 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003954 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008322 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002781 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003945 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009459 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.002971 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005840 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003402 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005437 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004510 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004808 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003953 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.002771 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.004412 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003027 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002870 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008321 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003450 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004978 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003147 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003052 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004652 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006245 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003180 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003208 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004987 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.002580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4306 % Double Excitation Contribution (+/-): 0.1286 % / 0.4409 % ||T1||/||T2|| : 13.2144 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 | 7 | | 0.699248 | | 7 2 | 1 1 | 4 | | -0.699204 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017332 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7293 % Double Excitation Contribution (+/-): 0.2032 % / 1.0676 % ||T1||/||T2|| : 8.8144 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 | 8 | | 0.695373 | | 7 2 | 2 1 | 5 | | 0.695356 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.026319 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.032471 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.032471 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.026319 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.023031 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.023035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2651266354575199 Iter. 1: Coupled cluster CCSD energy : -109.2564222674755996 Iter. 2: Coupled cluster CCSD energy : -109.2637107902214098 Iter. 3: Coupled cluster CCSD energy : -109.2650998117608765 Iter. 4: Coupled cluster CCSD energy : -109.2655172230200122 Iter. 5: Coupled cluster CCSD energy : -109.2655750051807644 Iter. 6: Coupled cluster CCSD energy : -109.2655792239272330 Iter. 7: Coupled cluster CCSD energy : -109.2655807376613808 Iter. 8: Coupled cluster CCSD energy : -109.2655806869746300 Iter. 9: Coupled cluster CCSD energy : -109.2655806629804971 Iter. 10: Coupled cluster CCSD energy : -109.2655806499430327 Iter. 11: Coupled cluster CCSD energy : -109.2655806491878110 CCSD energy converged to within 0.10D-07 is -109.265580649188 Final 2-norm of the CC vector function: 9.87729620D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2651266355 Total CCSD energy: -109.2655806492 +--------------------------------------------+ ! 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: 1995 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 0.8122365957 22.1020820760 2 0.8574340947 23.3319685865 3 0.9497204982 25.8432093688 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.453344053449811 @@ 1 2 -108.408146554454163 @@ 1 3 -108.315860150981493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9284 % Double Excitation Contribution : 98.0716 % ||T1||/||T2|| : 0.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.030287 | | 2 2 | 1 1 | 16 | | 0.069833 | | 3 3 | 1 1 | 18 | | 0.069833 | | 5 5 | 1 2 | 26 | | -0.081992 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.373175 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.373174 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.769154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.027773 Printed all double excitations greater than 0.198062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4156 % Double Excitation Contribution : 92.5844 % ||T1||/||T2|| : 0.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.095163 | | 5 5 | 1 2 | 26 | | -0.248405 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.282319 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.282315 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.589379 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.589373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.054463 Printed all double excitations greater than 0.192442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3677 % Double Excitation Contribution : 11.6323 % ||T1||/||T2|| : 2.7562 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 | 16 | | -0.198251 | | 3 3 | 1 1 | 18 | | -0.198259 | | 5 5 | 1 2 | 26 | | 0.879432 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.116436 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.116437 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.090877 | | 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.086022 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.090879 | | 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.086023 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.092498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.188008 Printed all double excitations greater than 0.068212 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.8140182882 22.1505643951 2 0.8787644560 23.9123972432 3 0.9627460799 26.1976534766 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.451562360952693 @@ 1 2 -108.386816193154033 @@ 1 3 -108.302834569294120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6940 % Double Excitation Contribution (+/-): 0.0625 % / 99.2435 % ||T1||/||T2|| : 0.0836 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 | 16 | | -0.057404 | | 3 3 | 1 1 | 18 | | 0.057406 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.967484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.016662 Printed all double excitations greater than 0.199305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4848 % Double Excitation Contribution (+/-): 0.1614 % / 1.3538 % ||T1||/||T2|| : 8.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.346481 | | 1 1 | 2 3 | 12 | | 0.349865 | | 5 5 | 1 2 | 26 | | 0.841002 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040546 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040547 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.043686 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.043685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4392 % Double Excitation Contribution (+/-): 1.6079 % / 0.9529 % ||T1||/||T2|| : 6.1685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.745168 | | 1 1 | 2 3 | 12 | | 0.408571 | | 2 2 | 1 1 | 16 | | 0.342988 | | 3 3 | 1 1 | 18 | | 0.342989 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.110217 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037516 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032005 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.5269946865 14.3402548900 2 0.8741861186 23.7878143453 3 0.9384050354 25.5352999641 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.738585962721999 @@ 2 2 -108.391394530548112 @@ 2 3 -108.327175613740479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3832 % Double Excitation Contribution : 13.6168 % ||T1||/||T2|| : 2.5187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.921059 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.261684 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.144038 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.115782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185885 Printed all double excitations greater than 0.073802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6311 % Double Excitation Contribution : 91.3689 % ||T1||/||T2|| : 0.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.136339 | | 6 5 | 1 2 | 16 | | 0.253843 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.598202 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.671975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.058758 Printed all double excitations greater than 0.191174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8377 % Double Excitation Contribution : 96.1623 % ||T1||/||T2|| : 0.1998 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 | 8 | | -0.071100 | | 2 1 | 1 3 | 5 | | -0.162041 | | 6 5 | 1 2 | 16 | | 0.075759 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.425248 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.200835 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.810875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.039180 Printed all double excitations greater than 0.196125 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.4337935819 11.8041238255 2 0.7925045276 21.5651451882 3 0.8670953121 23.5948636838 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.831787067264969 @@ 2 2 -108.473076121605558 @@ 2 3 -108.398485337103267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1289 % Double Excitation Contribution (+/-): 0.2316 % / 1.6395 % ||T1||/||T2|| : 7.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980540 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.042426 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034909 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077262 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.028544 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.038649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4860 % Double Excitation Contribution (+/-): 16.9620 % / 79.5520 % ||T1||/||T2|| : 0.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.164221 | | 2 1 | 2 3 | 6 | | 0.043909 | | 6 5 | 1 2 | 16 | | -0.045185 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.577209 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.399070 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.636409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.037342 Printed all double excitations greater than 0.196483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1542 % Double Excitation Contribution (+/-): 37.8374 % / 59.0085 % ||T1||/||T2|| : 0.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.038180 | | 6 5 | 1 2 | 16 | | 0.168204 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.596607 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.571133 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.471348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.035520 Printed all double excitations greater than 0.196821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.5269946865 14.3402548900 2 0.8741861186 23.7878143453 3 0.9384050354 25.5352999641 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.738585962721999 @@ 3 2 -108.391394530548112 @@ 3 3 -108.327175613740479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3832 % Double Excitation Contribution : 13.6168 % ||T1||/||T2|| : 2.5187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.921059 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.144038 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.261684 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.115782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.185885 Printed all double excitations greater than 0.073802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6311 % Double Excitation Contribution : 91.3689 % ||T1||/||T2|| : 0.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.136339 | | 7 5 | 1 2 | 16 | | 0.253843 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.598202 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.671975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.058758 Printed all double excitations greater than 0.191174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8377 % Double Excitation Contribution : 96.1623 % ||T1||/||T2|| : 0.1998 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 | 9 | | -0.071100 | | 3 1 | 1 3 | 5 | | -0.162041 | | 7 5 | 1 2 | 16 | | 0.075759 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.200835 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.425248 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.810875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.039180 Printed all double excitations greater than 0.196125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.4337935819 11.8041238255 2 0.7925045276 21.5651451882 3 0.8670953121 23.5948636838 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.831787067264969 @@ 3 2 -108.473076121605558 @@ 3 3 -108.398485337103267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1289 % Double Excitation Contribution (+/-): 0.2316 % / 1.6395 % ||T1||/||T2|| : 7.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980540 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077262 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.042426 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.028544 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034909 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.038649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4860 % Double Excitation Contribution (+/-): 16.9620 % / 79.5520 % ||T1||/||T2|| : 0.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.164221 | | 3 1 | 2 3 | 6 | | 0.043909 | | 7 5 | 1 2 | 16 | | -0.045185 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.577209 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.399070 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.636409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.037342 Printed all double excitations greater than 0.196483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1542 % Double Excitation Contribution (+/-): 37.8374 % / 59.0085 % ||T1||/||T2|| : 0.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.038180 | | 7 5 | 1 2 | 16 | | 0.168204 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.571133 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.596607 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.471348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.035520 Printed all double excitations greater than 0.196821 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 0.8375490112 22.7908679371 2 0.8852753799 24.0895684939 3 0.9631098456 26.2075520458 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.428031638036543 @@ 4 2 -108.380305269295874 @@ 4 3 -108.302470803559032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2962 % Double Excitation Contribution : 99.7038 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.047827 | | 8 5 | 1 2 | 9 | | -0.024888 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.415354 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.887553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.010885 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.488171 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.488170 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.488169 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.488170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1460 % Double Excitation Contribution : 79.8540 % ||T1||/||T2|| : 0.5023 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 | 6 | | -0.312596 | | 3 2 | 1 1 | 4 | | -0.312596 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.577407 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.179802 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.577407 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.179802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.089769 Printed all double excitations greater than 0.178722 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 0.8081951004 21.9921073940 2 0.8140182406 22.1505630999 3 0.8718295380 23.7236885237 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.457385548774468 @@ 4 2 -108.451562408550004 @@ 4 3 -108.393751111203173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0005 % Double Excitation Contribution (+/-): 0.5871 % / 99.4124 % ||T1||/||T2|| : 0.0022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.001519 | | 3 2 | 2 1 | 5 | | 0.001519 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.407558 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.887914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.000432 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6943 % Double Excitation Contribution (+/-): 0.0625 % / 99.2432 % ||T1||/||T2|| : 0.0836 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 | 6 | | -0.057415 | | 3 2 | 1 1 | 4 | | -0.057415 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500328 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.467153 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500328 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.467153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.016665 Printed all double excitations greater than 0.199305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8313 % Double Excitation Contribution (+/-): 0.1775 % / 96.9912 % ||T1||/||T2|| : 0.1707 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 | 6 | | 0.115559 | | 3 2 | 1 1 | 4 | | -0.115559 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.513459 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.439905 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.513459 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.439905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.033653 Printed all double excitations greater than 0.197148 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.4273656712 11.6292114775 2 0.6520999140 17.7445413023 3 0.8326179242 22.6566862367 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.838214977974985 @@ 5 2 -108.613480735217195 @@ 5 3 -108.432962724944929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7978 % Double Excitation Contribution : 3.2022 % ||T1||/||T2|| : 5.4980 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 | 19 | | 0.690762 | | 7 3 | 1 1 | 22 | | -0.690762 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.039076 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038205 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038205 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.039076 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043142 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063525 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.043142 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.063525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0752 % Double Excitation Contribution : 2.9248 % ||T1||/||T2|| : 5.7611 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 | 19 | | 0.668478 | | 7 3 | 1 1 | 22 | | 0.668478 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047018 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.052696 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047018 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0218 % Double Excitation Contribution : 5.9782 % ||T1||/||T2|| : 3.9658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.961263 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.077245 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.055424 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089221 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089221 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.051683 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.050560 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051683 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.050560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193930 Printed all double excitations greater than 0.048901 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.3187285748 8.6730457062 2 0.3687416289 10.0339701394 3 0.7788051788 21.1923669461 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.946852074437729 @@ 5 2 -108.896839020243959 @@ 5 3 -108.486775470350409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5142 % Double Excitation Contribution (+/-): 0.1285 % / 0.3573 % ||T1||/||T2|| : 14.3121 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 | 19 | | 0.694842 | | 7 3 | 1 1 | 22 | | 0.694842 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005368 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005438 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005368 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005438 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003408 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003408 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003784 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003784 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003703 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003135 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004366 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002790 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009549 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007414 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002997 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006147 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003731 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003384 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003033 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003189 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005493 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008033 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002834 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003703 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003135 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004366 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003033 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003189 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005493 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008033 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010679 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002790 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003780 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007414 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003095 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002834 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010392 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009549 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002997 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006147 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003731 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003384 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005411 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004341 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005411 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004341 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003222 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010865 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003607 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010865 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005440 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003071 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003334 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004011 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003542 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003869 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004017 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004545 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005441 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007081 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003210 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007081 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006129 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002992 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004845 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004076 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005470 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003184 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011919 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003457 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004194 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003194 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003231 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010846 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010846 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003231 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007953 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005069 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010865 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003222 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010865 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003607 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005440 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003071 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003334 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004011 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007081 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003542 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004017 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004545 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005441 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003869 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007081 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003210 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002992 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003231 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006129 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011919 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004076 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005470 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003194 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004845 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003184 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010846 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003457 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004194 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003231 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007953 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010846 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005069 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003135 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003135 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003780 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010679 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003095 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 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 : 10.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.0845 % / 0.4363 % ||T1||/||T2|| : 13.8211 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 | 19 | | -0.697245 | | 7 3 | 1 1 | 22 | | 0.697245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005222 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005514 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005222 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005514 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.003064 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003064 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.004067 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.004067 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004182 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003392 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005013 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.009289 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006198 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013728 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003261 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003653 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002944 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005791 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003984 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003480 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003183 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003039 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005299 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008000 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013992 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003914 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002929 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004182 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003392 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005013 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002944 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003183 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003039 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005299 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008000 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.002939 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013992 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002929 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005732 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.006198 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003914 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003783 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013728 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009289 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003261 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003653 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005791 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003984 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003480 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005267 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004204 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005267 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004204 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003216 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011084 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003668 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004128 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005354 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003247 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003654 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004089 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003464 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004037 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004134 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004628 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005414 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006975 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003232 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005998 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.002979 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005539 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004622 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003211 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004991 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003691 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005733 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003137 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.002999 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012491 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003479 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004271 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002954 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003086 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003773 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010638 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003436 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.004988 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004128 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003216 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011084 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003668 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005354 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003247 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003654 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004089 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003464 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004134 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004628 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005414 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004037 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006975 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003232 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002979 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003436 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005539 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005998 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004622 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003211 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002999 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012491 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003691 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005733 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002954 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004991 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003137 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003479 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004271 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003086 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003773 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010638 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004988 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004686 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006434 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003133 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004043 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004134 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006799 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003428 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004686 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006434 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003133 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004043 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005732 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.002939 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003428 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003783 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004134 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4927 % Double Excitation Contribution (+/-): 0.2628 % / 2.2445 % ||T1||/||T2|| : 6.2356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.966073 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042950 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042950 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.071230 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.071230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031669 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.3756960390 10.2232092644 2 0.8977174192 24.4281336067 3 0.9612433523 26.1567621785 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.889884610150020 @@ 6 2 -108.367863229954935 @@ 6 3 -108.304337296894630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2684 % Double Excitation Contribution : 5.7316 % ||T1||/||T2|| : 4.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.962478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054110 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.151417 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094426 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0038 % Double Excitation Contribution : 8.9962 % ||T1||/||T2|| : 3.1805 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 | 10 | | 0.933413 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174968 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.076486 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.099410 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4418 % Double Excitation Contribution : 59.5582 % ||T1||/||T2|| : 0.8240 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 | 10 | | -0.256906 | | 6 1 | 1 2 | 4 | | 0.547793 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.546697 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.177050 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.456705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.127188 Printed all double excitations greater than 0.154348 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.3215987008 8.7511458095 2 0.8680993489 23.6221849156 3 0.9123940350 24.8275046364 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.943981948367096 @@ 6 2 -108.397481300278272 @@ 6 3 -108.353186614219169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8062 % Double Excitation Contribution (+/-): 0.2284 % / 0.9654 % ||T1||/||T2|| : 9.0976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.984225 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032511 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054268 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029650 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7200 % Double Excitation Contribution (+/-): 0.2544 % / 2.0257 % ||T1||/||T2|| : 6.5467 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 | 10 | | 0.962203 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.082662 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.060720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6111 % Double Excitation Contribution (+/-): 11.0637 % / 62.3252 % ||T1||/||T2|| : 0.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.148571 | | 5 2 | 1 1 | 10 | | -0.150735 | | 6 1 | 1 2 | 4 | | 0.455188 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.449117 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.321387 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.604798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.103172 Printed all double excitations greater than 0.171335 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.3756960390 10.2232092644 2 0.8977174192 24.4281336067 3 0.9612433523 26.1567621785 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.889884610150020 @@ 7 2 -108.367863229954935 @@ 7 3 -108.304337296894630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2684 % Double Excitation Contribution : 5.7316 % ||T1||/||T2|| : 4.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.962478 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054110 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.151417 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094426 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0038 % Double Excitation Contribution : 8.9962 % ||T1||/||T2|| : 3.1805 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 | 11 | | 0.933413 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174968 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.076486 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064473 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.099410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190792 Printed all double excitations greater than 0.059987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4418 % Double Excitation Contribution : 59.5582 % ||T1||/||T2|| : 0.8240 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 | 11 | | -0.256906 | | 7 1 | 1 2 | 4 | | 0.547793 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.546697 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.177050 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.456705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.127188 Printed all double excitations greater than 0.154348 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.3215987008 8.7511458095 2 0.8680993489 23.6221849156 3 0.9123940350 24.8275046364 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.943981948367096 @@ 7 2 -108.397481300278272 @@ 7 3 -108.353186614219169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8062 % Double Excitation Contribution (+/-): 0.2284 % / 0.9654 % ||T1||/||T2|| : 9.0976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.984225 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032511 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029650 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054268 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7200 % Double Excitation Contribution (+/-): 0.2544 % / 2.0257 % ||T1||/||T2|| : 6.5467 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 | 11 | | 0.962203 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.082662 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.060720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6111 % Double Excitation Contribution (+/-): 11.0637 % / 62.3252 % ||T1||/||T2|| : 0.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.148571 | | 5 3 | 1 1 | 11 | | -0.150735 | | 7 1 | 1 2 | 4 | | 0.455188 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.449117 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.321387 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.604798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.103172 Printed all double excitations greater than 0.171335 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 0.4122014991 11.2165733630 2 0.4273655337 11.6292077347 3 1.0655227054 28.9943477217 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.853379150121469 @@ 8 2 -108.838215115520129 @@ 8 3 -108.200057943764151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9991 % Double Excitation Contribution : 2.0009 % ||T1||/||T2|| : 6.9985 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 | 7 | | 0.693982 | | 7 2 | 1 1 | 4 | | -0.693984 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007556 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007556 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009962 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010629 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009962 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010629 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012447 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008162 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.018516 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.015562 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.014242 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021552 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013722 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015390 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006617 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013809 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007593 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006617 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012447 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008162 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.014243 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021552 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.018517 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.015562 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013722 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013809 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007593 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015390 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.010101 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008113 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.010101 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008113 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021584 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006352 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021583 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010289 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006573 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008175 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014020 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008138 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009491 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010519 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014020 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011122 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005721 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009414 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006365 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006365 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006517 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011122 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009414 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.021865 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006587 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021865 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006517 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010546 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006352 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021584 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021583 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010289 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006573 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008175 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008139 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009491 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010519 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014020 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014020 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006517 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011122 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005721 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009414 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009414 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011122 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006586 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021865 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006365 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006365 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006517 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.021865 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010546 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012447 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.012283 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013722 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.005983 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010625 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015759 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008162 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.007085 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005872 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018845 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011583 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007479 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007015 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018272 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006797 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020426 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008162 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.012283 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012447 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018273 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010625 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.007085 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005872 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020426 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011582 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007480 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007015 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006797 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013722 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018845 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.005983 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.005658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7978 % Double Excitation Contribution : 3.2022 % ||T1||/||T2|| : 5.4980 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 | 7 | | 0.690761 | | 7 2 | 1 1 | 4 | | 0.690762 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043142 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.063528 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043142 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.063528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0215 % Double Excitation Contribution : 99.9785 % ||T1||/||T2|| : 0.0147 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 | 7 | | 0.009727 | | 6 3 | 2 1 | 8 | | -0.003569 | | 7 2 | 1 1 | 4 | | -0.009727 | | 7 2 | 2 1 | 5 | | 0.003569 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683905 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.002931 Printed all double excitations greater than 0.199979 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 0.3687416584 10.0339709401 2 0.4025592684 10.9541949187 3 0.8857140773 24.1015060582 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.896838990819305 @@ 8 2 -108.863021380824009 @@ 8 3 -108.379866571865392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.0845 % / 0.4363 % ||T1||/||T2|| : 13.8211 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 | 7 | | 0.697244 | | 7 2 | 1 1 | 4 | | 0.697246 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004067 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004067 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003064 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003064 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005222 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005514 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005222 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005514 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003393 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006061 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006833 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009426 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008728 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004226 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003026 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007382 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003651 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003026 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003393 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005732 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009427 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003783 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008728 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006061 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006833 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.002939 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007382 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003651 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004227 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005268 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004204 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005268 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004204 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011084 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003216 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004128 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003668 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005353 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003248 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003654 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004089 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006976 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003464 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004134 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004628 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005414 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004036 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003231 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002979 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005998 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003211 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003436 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004142 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005539 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004622 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004991 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004134 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003691 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005733 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003137 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.002999 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012490 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003479 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004271 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002954 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010638 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003087 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003774 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004987 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003216 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004128 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003668 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011084 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005353 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003248 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003654 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004089 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003463 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004037 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004134 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004628 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005414 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003231 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006976 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003086 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005539 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005998 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004622 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002979 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003774 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003000 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012488 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003691 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005732 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002954 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003137 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010638 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003478 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004270 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003211 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004991 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003436 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004142 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004134 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004987 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004687 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006434 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005575 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006798 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003183 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003040 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005013 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005299 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008001 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003134 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004044 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003260 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002944 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006337 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005791 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003984 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003480 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004182 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003955 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006319 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003653 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010038 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003133 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004044 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004182 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005732 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003783 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005575 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003954 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004687 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006434 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006319 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005012 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003259 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002944 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.002939 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010038 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005791 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003984 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003480 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003653 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006798 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006337 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003183 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003040 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005299 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0934 % Double Excitation Contribution (+/-): 0.1067 % / 0.7999 % ||T1||/||T2|| : 10.4549 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 | 7 | | 0.697652 | | 7 2 | 1 1 | 4 | | -0.697652 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021853 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.032106 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021853 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.032106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4754 % Double Excitation Contribution (+/-): 0.3647 % / 98.1599 % ||T1||/||T2|| : 0.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.071445 | | 8 1 | 1 3 | 3 | | 0.098083 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689188 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.024293 Printed all double excitations greater than 0.198519 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.2655806491878110 Iter. 1: Coupled cluster CC3 energy : -109.2776326194575205 Iter. 2: Coupled cluster CC3 energy : -109.2767538864876400 Iter. 3: Coupled cluster CC3 energy : -109.2771430918634366 Iter. 4: Coupled cluster CC3 energy : -109.2771631499233393 Iter. 5: Coupled cluster CC3 energy : -109.2771661345590815 Iter. 6: Coupled cluster CC3 energy : -109.2771687624386630 Iter. 7: Coupled cluster CC3 energy : -109.2771694999234882 Iter. 8: Coupled cluster CC3 energy : -109.2771696790177032 Iter. 9: Coupled cluster CC3 energy : -109.2771696904288774 Iter. 10: Coupled cluster CC3 energy : -109.2771696941368162 CC3 energy converged to within 0.10D-07 is -109.277169694137 Final 2-norm of the CC vector function: 8.54032727D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2655806492 Total CC3 energy: -109.2771696941 +--------------------------------------------+ ! 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: 1995 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= 0.949720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7364714905 20.0404086888 2 0.7426976960 20.2098323579 3 0.7715408626 20.9946948472 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.540698203596094 @@ 1 2 -108.534471998130343 @@ 1 3 -108.505628831489105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8977 % Double Excitation Contribution : 99.1023 % ||T1||/||T2|| : 0.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.030716 | | 2 2 | 1 1 | 16 | | 0.052336 | | 2 2 | 2 1 | 17 | | -0.020662 | | 3 3 | 1 1 | 18 | | 0.052336 | | 3 3 | 2 1 | 19 | | -0.020662 | | 5 5 | 1 2 | 26 | | -0.039547 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368884 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368884 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.018949 Printed all double excitations greater than 0.199100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4020 % Double Excitation Contribution : 99.5980 % ||T1||/||T2|| : 0.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.056824 | | 5 5 | 4 2 | 29 | | -0.026785 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.247352 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.247360 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.633750 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.633769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.012681 Printed all double excitations greater than 0.199598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9283 % Double Excitation Contribution : 98.0717 % ||T1||/||T2|| : 0.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.060968 | | 5 5 | 1 2 | 26 | | -0.119015 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249744 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249744 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.619636 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.619637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.027772 Printed all double excitations greater than 0.198062 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= 0.771541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740535 20.150995 2 0.748308 20.362499 3 0.776683 21.134624 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= 0.776683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740430 20.148134 2 0.748156 20.358350 3 0.776543 21.130805 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= 0.776543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740433 20.148211 2 0.748160 20.358459 3 0.776546 21.130904 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.500623239746588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9285 % Double Excitation Contribution : 99.0715 % ||T1||/||T2|| : 0.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.030367 | | 2 2 | 1 1 | 16 | | 0.053028 | | 2 2 | 2 1 | 17 | | -0.020789 | | 3 3 | 1 1 | 18 | | 0.053028 | | 3 3 | 2 1 | 19 | | -0.020789 | | 5 5 | 1 2 | 26 | | -0.041465 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368927 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368927 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.019272 Printed all double excitations greater than 0.199069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4105 % Double Excitation Contribution : 99.5895 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.057242 | | 5 5 | 4 2 | 29 | | -0.027406 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.251998 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.251998 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.631998 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.631998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.012815 Printed all double excitations greater than 0.199589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0890 % Double Excitation Contribution : 97.9110 % ||T1||/||T2|| : 0.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.063406 | | 5 5 | 1 2 | 26 | | -0.124107 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.254047 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.254047 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.618832 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.618832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.028907 Printed all double excitations greater than 0.197900 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= 0.748160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741037 20.164633 2 0.748990 20.381055 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= 0.748990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741020 20.164187 2 0.748967 20.380421 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.528202963748484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9328 % Double Excitation Contribution : 99.0672 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.030339 | | 2 2 | 1 1 | 16 | | 0.053122 | | 2 2 | 2 1 | 17 | | -0.020799 | | 3 3 | 1 1 | 18 | | 0.053122 | | 3 3 | 2 1 | 19 | | -0.020799 | | 5 5 | 1 2 | 26 | | -0.041714 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368895 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368895 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.779050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.019316 Printed all double excitations greater than 0.199065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4119 % Double Excitation Contribution : 99.5881 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.057314 | | 5 5 | 4 2 | 29 | | -0.027486 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252590 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.252590 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.631762 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.631762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.012835 Printed all double excitations greater than 0.199588 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741186 20.168704 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741183 20.168615 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.535986697129360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9331 % Double Excitation Contribution : 99.0669 % ||T1||/||T2|| : 0.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | -0.030341 | | 2 2 | 1 1 | 16 | | 0.053131 | | 2 2 | 2 1 | 17 | | -0.020807 | | 3 3 | 1 1 | 18 | | 0.053131 | | 3 3 | 2 1 | 19 | | -0.020807 | | 5 5 | 1 2 | 26 | | -0.041724 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368909 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368909 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.779033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.019319 Printed all double excitations greater than 0.199065 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.962746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7411410641 20.1674742490 2 0.8754742319 23.8228656901 3 0.9122731713 24.8242157696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.536028630038345 @@ 1 2 -108.401695462238919 @@ 1 3 -108.364896522804116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3845 % Double Excitation Contribution (+/-): 0.0614 % / 99.5541 % ||T1||/||T2|| : 0.0621 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 | 16 | | -0.042145 | | 3 3 | 1 1 | 18 | | 0.042145 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.012402 Printed all double excitations greater than 0.199615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8634 % Double Excitation Contribution (+/-): 0.2789 % / 1.8577 % ||T1||/||T2|| : 6.7678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.347750 | | 1 1 | 2 3 | 12 | | 0.348992 | | 5 5 | 1 2 | 26 | | 0.835519 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049632 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049632 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.033010 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055915 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8454 % Double Excitation Contribution (+/-): 74.5894 % / 2.5652 % ||T1||/||T2|| : 0.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.144791 | | 2 2 | 1 1 | 16 | | -0.290154 | | 3 3 | 1 1 | 18 | | -0.290154 | | 5 5 | 1 2 | 26 | | 0.167038 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.845171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.095594 Printed all double excitations greater than 0.175675 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= 0.912273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742275 20.198340 2 0.875559 23.825183 3 0.913617 24.860782 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= 0.913617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742246 20.197532 2 0.875559 23.825185 3 0.913585 24.859907 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.363584889833461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3878 % Double Excitation Contribution (+/-): 0.0614 % / 99.5508 % ||T1||/||T2|| : 0.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.042338 | | 3 3 | 1 1 | 18 | | 0.042338 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.012455 Printed all double excitations greater than 0.199612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8827 % Double Excitation Contribution (+/-): 0.2699 % / 1.8473 % ||T1||/||T2|| : 6.7993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.347724 | | 1 1 | 2 3 | 12 | | 0.348978 | | 5 5 | 1 2 | 26 | | 0.835728 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049439 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049439 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.031692 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055692 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.5985 % Double Excitation Contribution (+/-): 73.8605 % / 2.5411 % ||T1||/||T2|| : 0.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.146757 | | 2 2 | 1 1 | 16 | | -0.297098 | | 3 3 | 1 1 | 18 | | -0.297098 | | 5 5 | 1 2 | 26 | | 0.163488 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.840946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.097157 Printed all double excitations greater than 0.174816 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= 0.875559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743079 20.220214 2 0.875627 23.827024 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.401542663086715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3904 % Double Excitation Contribution (+/-): 0.0613 % / 99.5483 % ||T1||/||T2|| : 0.0626 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 | 16 | | -0.042490 | | 3 3 | 1 1 | 18 | | 0.042490 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.012497 Printed all double excitations greater than 0.199609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8963 % Double Excitation Contribution (+/-): 0.2656 % / 1.8381 % ||T1||/||T2|| : 6.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.347772 | | 1 1 | 2 3 | 12 | | 0.349092 | | 5 5 | 1 2 | 26 | | 0.835760 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049299 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049299 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.031032 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055472 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029008 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745841 20.295366 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745786 20.293861 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.531384003971809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3995 % Double Excitation Contribution (+/-): 0.0613 % / 99.5392 % ||T1||/||T2|| : 0.0633 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 | 16 | | -0.043015 | | 3 3 | 1 1 | 18 | | 0.043015 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.012641 Printed all double excitations greater than 0.199600 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.938405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5190113642 14.1230176396 2 0.7793012282 21.2058651347 3 0.8474396244 23.0600052132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.758158329974151 @@ 2 2 -108.497868465979806 @@ 2 3 -108.429730069778373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3850 % Double Excitation Contribution : 20.6150 % ||T1||/||T2|| : 1.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.882431 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.331839 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.181944 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.158237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.178197 Printed all double excitations greater than 0.090807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3158 % Double Excitation Contribution : 88.6842 % ||T1||/||T2|| : 0.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.077502 | | 6 5 | 1 2 | 16 | | 0.323316 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.540260 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.221327 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.699215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.067278 Printed all double excitations greater than 0.188345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3513 % Double Excitation Contribution : 98.6487 % ||T1||/||T2|| : 0.1170 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 | 8 | | -0.034883 | | 2 1 | 1 3 | 5 | | -0.065997 | | 6 5 | 1 2 | 16 | | 0.084493 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.444145 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222665 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.821714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.023249 Printed all double excitations greater than 0.198644 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= 0.847440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519349 14.132214 2 0.782167 21.283843 3 0.850149 23.133721 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= 0.850149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519340 14.131969 2 0.782094 21.281862 3 0.850071 23.131598 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.427099077426092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6825 % Double Excitation Contribution : 20.3175 % ||T1||/||T2|| : 1.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.884115 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.329136 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.180390 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.156742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178530 Printed all double excitations greater than 0.090150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1336 % Double Excitation Contribution : 88.8664 % ||T1||/||T2|| : 0.3540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.078715 | | 6 5 | 1 2 | 16 | | 0.320228 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.542692 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.220578 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.698462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.066734 Printed all double excitations greater than 0.188538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3789 % Double Excitation Contribution : 98.6211 % ||T1||/||T2|| : 0.1182 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 | 8 | | -0.035833 | | 2 1 | 1 3 | 5 | | -0.067497 | | 6 5 | 1 2 | 16 | | 0.084483 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.444325 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222096 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.821416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.023486 Printed all double excitations greater than 0.198616 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= 0.782094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519582 14.138551 2 0.784120 21.337004 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= 0.784120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519576 14.138377 2 0.784068 21.335579 Converged root to diff. 0.000052 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.493101584279628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8869 % Double Excitation Contribution : 20.1131 % ||T1||/||T2|| : 1.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.885270 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.327271 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.179345 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.155654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178759 Printed all double excitations greater than 0.089695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0083 % Double Excitation Contribution : 88.9917 % ||T1||/||T2|| : 0.3517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.079582 | | 6 5 | 1 2 | 16 | | 0.318072 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.544244 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.220210 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.697985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.066357 Printed all double excitations greater than 0.188671 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520442 14.161949 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520440 14.161883 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.756730047139982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5892 % Double Excitation Contribution : 19.4108 % ||T1||/||T2|| : 2.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.889225 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.320740 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175768 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.151895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.179543 Printed all double excitations greater than 0.088115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.867095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4325011896 11.7689560408 2 0.7024426639 19.1144372121 3 0.7637406263 20.7824396194 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.844668504561199 @@ 2 2 -108.574727030262764 @@ 2 3 -108.513429067823381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4193 % Double Excitation Contribution (+/-): 0.2921 % / 2.2886 % ||T1||/||T2|| : 6.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976827 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.048435 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041724 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098422 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.052434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9333 % Double Excitation Contribution (+/-): 21.3944 % / 76.6723 % ||T1||/||T2|| : 0.1404 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 | 9 | | 0.032443 | | 2 1 | 1 3 | 5 | | -0.109633 | | 2 1 | 2 3 | 6 | | 0.038810 | | 4 3 | 1 1 | 12 | | -0.032443 | | 6 5 | 1 2 | 16 | | -0.055856 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581496 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.450389 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.605157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.027808 Printed all double excitations greater than 0.198057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9501 % Double Excitation Contribution (+/-): 35.7480 % / 59.3019 % ||T1||/||T2|| : 0.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.218447 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.583063 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.538135 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.520077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.044498 Printed all double excitations greater than 0.194987 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= 0.763741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432622 11.772246 2 0.705491 19.197378 3 0.767352 20.880711 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= 0.767352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432627 11.772372 2 0.705390 19.194629 3 0.767230 20.877401 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= 0.767230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432627 11.772368 2 0.705393 19.194722 3 0.767235 20.877513 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 -108.509935181764732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4518 % Double Excitation Contribution (+/-): 0.2895 % / 2.2587 % ||T1||/||T2|| : 6.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.977001 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.048122 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041453 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.097538 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.051891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9705 % Double Excitation Contribution (+/-): 21.1137 % / 76.9158 % ||T1||/||T2|| : 0.1418 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 | 9 | | 0.032567 | | 2 1 | 1 3 | 5 | | -0.111084 | | 2 1 | 2 3 | 6 | | 0.038861 | | 4 3 | 1 1 | 12 | | -0.032567 | | 6 5 | 1 2 | 16 | | -0.056027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581164 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.447341 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.607910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.028075 Printed all double excitations greater than 0.198020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8334 % Double Excitation Contribution (+/-): 35.9418 % / 59.2248 % ||T1||/||T2|| : 0.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.215800 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584511 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.540262 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.516950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.043970 Printed all double excitations greater than 0.195107 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= 0.705393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432690 11.774100 2 0.707119 19.241677 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= 0.707119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432693 11.774173 2 0.707072 19.240416 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.570097388334190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4692 % Double Excitation Contribution (+/-): 0.2882 % / 2.2426 % ||T1||/||T2|| : 6.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.977094 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047971 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041326 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.097055 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.051584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9907 % Double Excitation Contribution (+/-): 20.9580 % / 77.0513 % ||T1||/||T2|| : 0.1425 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 | 9 | | 0.032631 | | 2 1 | 1 3 | 5 | | -0.111889 | | 2 1 | 2 3 | 6 | | 0.038892 | | 4 3 | 1 1 | 12 | | -0.032631 | | 6 5 | 1 2 | 16 | | -0.056070 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581009 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.445643 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.609414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.028218 Printed all double excitations greater than 0.197999 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433004 11.782644 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433005 11.782654 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 -108.844165127978158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution (+/-): 0.2826 % / 2.1787 % ||T1||/||T2|| : 6.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.977467 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047305 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040740 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.095133 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.050379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 0.938405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5190113642 14.1230176396 2 0.7793012282 21.2058651347 3 0.8474396244 23.0600052132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.758158329974151 @@ 3 2 -108.497868465979806 @@ 3 3 -108.429730069778373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3850 % Double Excitation Contribution : 20.6150 % ||T1||/||T2|| : 1.9624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.882431 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.181944 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.331839 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.158237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.178197 Printed all double excitations greater than 0.090807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3158 % Double Excitation Contribution : 88.6842 % ||T1||/||T2|| : 0.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.077502 | | 7 5 | 1 2 | 16 | | 0.323316 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.540260 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.699215 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.221327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.067278 Printed all double excitations greater than 0.188345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3513 % Double Excitation Contribution : 98.6487 % ||T1||/||T2|| : 0.1170 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 | 9 | | -0.034883 | | 3 1 | 1 3 | 5 | | -0.065997 | | 7 5 | 1 2 | 16 | | 0.084493 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222665 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.444145 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.821714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.023249 Printed all double excitations greater than 0.198644 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= 0.847440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519349 14.132214 2 0.782167 21.283843 3 0.850149 23.133721 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= 0.850149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519340 14.131969 2 0.782094 21.281862 3 0.850071 23.131598 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.427099077426092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6825 % Double Excitation Contribution : 20.3175 % ||T1||/||T2|| : 1.9804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.884115 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.180390 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.329136 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.156742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178530 Printed all double excitations greater than 0.090150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1336 % Double Excitation Contribution : 88.8664 % ||T1||/||T2|| : 0.3540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.078715 | | 7 5 | 1 2 | 16 | | 0.320228 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.542692 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.698462 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.220578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.066734 Printed all double excitations greater than 0.188538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3789 % Double Excitation Contribution : 98.6211 % ||T1||/||T2|| : 0.1182 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 | 9 | | -0.035833 | | 3 1 | 1 3 | 5 | | -0.067497 | | 7 5 | 1 2 | 16 | | 0.084483 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222096 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.444325 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.821416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.023486 Printed all double excitations greater than 0.198616 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= 0.782094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519582 14.138551 2 0.784120 21.337004 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= 0.784120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519576 14.138377 2 0.784068 21.335579 Converged root to diff. 0.000052 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.493101584279628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8869 % Double Excitation Contribution : 20.1131 % ||T1||/||T2|| : 1.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.885270 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.179345 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.327271 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.155654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178759 Printed all double excitations greater than 0.089695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0083 % Double Excitation Contribution : 88.9917 % ||T1||/||T2|| : 0.3517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.079582 | | 7 5 | 1 2 | 16 | | 0.318072 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.544244 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.697985 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.220210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.066357 Printed all double excitations greater than 0.188671 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520442 14.161949 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520440 14.161883 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.756730047139982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5892 % Double Excitation Contribution : 19.4108 % ||T1||/||T2|| : 2.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.889225 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175768 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.320740 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.151895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.179543 Printed all double excitations greater than 0.088115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 0.867095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4325011896 11.7689560408 2 0.7024426639 19.1144372121 3 0.7637406263 20.7824396194 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.844668504561199 @@ 3 2 -108.574727030262764 @@ 3 3 -108.513429067823381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4193 % Double Excitation Contribution (+/-): 0.2921 % / 2.2886 % ||T1||/||T2|| : 6.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976827 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098422 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048435 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041724 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.052434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9333 % Double Excitation Contribution (+/-): 21.3944 % / 76.6723 % ||T1||/||T2|| : 0.1404 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 | 10 | | -0.032443 | | 3 1 | 1 3 | 5 | | -0.109633 | | 3 1 | 2 3 | 6 | | 0.038810 | | 4 2 | 1 1 | 7 | | -0.032443 | | 7 5 | 1 2 | 16 | | -0.055856 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581496 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.450389 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.605157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.027808 Printed all double excitations greater than 0.198057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9501 % Double Excitation Contribution (+/-): 35.7480 % / 59.3019 % ||T1||/||T2|| : 0.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.218447 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.538135 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.583063 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.520077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.044498 Printed all double excitations greater than 0.194987 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= 0.763741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432622 11.772246 2 0.705491 19.197378 3 0.767352 20.880711 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= 0.767352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432627 11.772372 2 0.705390 19.194629 3 0.767230 20.877401 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= 0.767230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432627 11.772368 2 0.705393 19.194722 3 0.767235 20.877513 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 -108.509935181764732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4518 % Double Excitation Contribution (+/-): 0.2895 % / 2.2587 % ||T1||/||T2|| : 6.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.977001 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.097538 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048122 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041453 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.051891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197435 Printed all double excitations greater than 0.031926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9705 % Double Excitation Contribution (+/-): 21.1137 % / 76.9158 % ||T1||/||T2|| : 0.1418 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 | 10 | | -0.032567 | | 3 1 | 1 3 | 5 | | -0.111084 | | 3 1 | 2 3 | 6 | | 0.038861 | | 4 2 | 1 1 | 7 | | -0.032567 | | 7 5 | 1 2 | 16 | | -0.056027 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581164 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.447341 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.607910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.028075 Printed all double excitations greater than 0.198020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8334 % Double Excitation Contribution (+/-): 35.9418 % / 59.2248 % ||T1||/||T2|| : 0.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.215800 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.540262 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584511 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.516950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.043970 Printed all double excitations greater than 0.195107 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= 0.705393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432690 11.774100 2 0.707119 19.241677 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= 0.707119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432693 11.774173 2 0.707072 19.240416 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.570097388334190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4692 % Double Excitation Contribution (+/-): 0.2882 % / 2.2426 % ||T1||/||T2|| : 6.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.977094 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.097055 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047971 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041326 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.051584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9907 % Double Excitation Contribution (+/-): 20.9580 % / 77.0513 % ||T1||/||T2|| : 0.1425 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 | 10 | | -0.032631 | | 3 1 | 1 3 | 5 | | -0.111889 | | 3 1 | 2 3 | 6 | | 0.038892 | | 4 2 | 1 1 | 7 | | -0.032631 | | 7 5 | 1 2 | 16 | | -0.056070 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581009 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.445643 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.609414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.028218 Printed all double excitations greater than 0.197999 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433004 11.782644 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433005 11.782654 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 -108.844165127978158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution (+/-): 0.2826 % / 2.1787 % ||T1||/||T2|| : 6.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.977467 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.095133 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047305 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040740 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.050379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.031377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.963110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7422432872 20.1974672648 2 0.8167684330 22.2253996415 3 0.8860121214 24.1096162490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.534926406955265 @@ 4 2 -108.460401261114356 @@ 4 3 -108.391157572776407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2078 % Double Excitation Contribution : 99.7922 % ||T1||/||T2|| : 0.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.040864 | | 8 5 | 1 2 | 9 | | -0.019237 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.355419 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.912301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.009117 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489067 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489067 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489067 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0158 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 | 6 | | -0.006380 | | 3 2 | 1 1 | 4 | | -0.006380 | | 8 5 | 1 2 | 9 | | -0.012278 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.220437 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.401481 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.541524 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.401481 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.541524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.003151 Printed all double excitations greater than 0.199975 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= 0.886012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744793 20.266844 2 0.818370 22.268990 3 0.888303 24.171955 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= 0.888303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744719 20.264846 2 0.818324 22.267722 3 0.888237 24.170168 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.388932340961063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2099 % Double Excitation Contribution : 99.7901 % ||T1||/||T2|| : 0.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.041006 | | 8 5 | 1 2 | 9 | | -0.019446 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.358591 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.911158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.009162 Printed all double excitations greater than 0.199790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489035 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489035 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489035 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0211 % Double Excitation Contribution : 99.9789 % ||T1||/||T2|| : 0.0145 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 | 6 | | -0.005340 | | 3 2 | 1 1 | 4 | | -0.005340 | | 8 5 | 1 2 | 9 | | -0.011901 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.213572 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.406473 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.539116 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.406473 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.539116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.002908 Printed all double excitations greater than 0.199979 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= 0.818324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746908 20.324398 2 0.819719 22.305688 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= 0.819719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746865 20.323241 2 0.819692 22.304945 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.457478037622607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2116 % Double Excitation Contribution : 99.7884 % ||T1||/||T2|| : 0.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.041130 | | 8 5 | 1 2 | 9 | | -0.019616 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.361154 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.910230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.009201 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489007 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489007 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489007 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749028 20.382078 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.749028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748965 20.380378 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.528204546018216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2133 % Double Excitation Contribution : 99.7867 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.041245 | | 8 5 | 1 2 | 9 | | -0.019781 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.363586 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.909333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.009237 Printed all double excitations greater than 0.199787 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 0.871830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7127245381 19.3942212409 2 0.7431601274 20.2224157556 3 0.7963135341 21.6687935283 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.564445156081405 @@ 4 2 -108.534009566758968 @@ 4 3 -108.480856160025382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.5482 % / 99.4489 % ||T1||/||T2|| : 0.0054 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 | 6 | | -0.003652 | | 3 2 | 1 1 | 4 | | 0.003652 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.348740 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.907937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.001073 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3910 % Double Excitation Contribution (+/-): 0.0613 % / 99.5476 % ||T1||/||T2|| : 0.0627 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 | 6 | | -0.042525 | | 3 2 | 1 1 | 4 | | -0.042525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500539 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470636 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500539 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.012506 Printed all double excitations greater than 0.199609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1866 % Double Excitation Contribution (+/-): 0.2159 % / 98.5975 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.073508 | | 2 3 | 2 1 | 7 | | -0.023010 | | 3 2 | 1 1 | 4 | | -0.073508 | | 3 2 | 2 1 | 5 | | 0.023010 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.495446 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.457972 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495446 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.457972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.021786 Printed all double excitations greater than 0.198810 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= 0.796314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715175 19.460904 2 0.744757 20.265859 3 0.798205 21.720267 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= 0.798205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715115 19.459278 2 0.744718 20.264797 3 0.798160 21.719031 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.479009973173859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0026 % Double Excitation Contribution (+/-): 0.5506 % / 99.4467 % ||T1||/||T2|| : 0.0051 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 | 6 | | -0.003462 | | 2 3 | 2 1 | 7 | | -0.001055 | | 3 2 | 1 1 | 4 | | 0.003462 | | 3 2 | 2 1 | 5 | | 0.001055 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.351700 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.907087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.001024 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3961 % Double Excitation Contribution (+/-): 0.0613 % / 99.5426 % ||T1||/||T2|| : 0.0631 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 | 6 | | -0.042819 | | 3 2 | 1 1 | 4 | | -0.042819 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500485 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470594 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500485 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.012587 Printed all double excitations greater than 0.199604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2142 % Double Excitation Contribution (+/-): 0.2136 % / 98.5722 % ||T1||/||T2|| : 0.1109 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 | 6 | | 0.074395 | | 2 3 | 2 1 | 7 | | -0.023162 | | 3 2 | 1 1 | 4 | | -0.074395 | | 3 2 | 2 1 | 5 | | 0.023162 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.496362 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.457555 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496362 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.457555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.022038 Printed all double excitations greater than 0.198782 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= 0.744718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716771 19.504333 2 0.745807 20.294443 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= 0.745807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.716738 19.503429 2 0.745785 20.293849 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.531384433759229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution (+/-): 0.5523 % / 99.4452 % ||T1||/||T2|| : 0.0050 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 | 6 | | -0.003357 | | 2 3 | 2 1 | 7 | | -0.001057 | | 3 2 | 1 1 | 4 | | 0.003357 | | 3 2 | 2 1 | 5 | | 0.001057 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.353579 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.906545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.000995 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3985 % Double Excitation Contribution (+/-): 0.0613 % / 99.5402 % ||T1||/||T2|| : 0.0633 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 | 6 | | -0.042959 | | 3 2 | 1 1 | 4 | | -0.042959 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500455 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470564 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500455 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.012626 Printed all double excitations greater than 0.199601 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717611 19.527202 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717585 19.526492 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.559584305109539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0024 % Double Excitation Contribution (+/-): 0.5529 % / 99.4447 % ||T1||/||T2|| : 0.0049 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 | 6 | | -0.003292 | | 2 3 | 2 1 | 7 | | -0.001077 | | 3 2 | 1 1 | 4 | | 0.003292 | | 3 2 | 2 1 | 5 | | 0.001077 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.354561 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.906253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.000980 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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= 0.832618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4195570530 11.4167281680 2 0.6230690428 16.9545711121 3 0.8293307446 22.5672375271 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.857612641108162 @@ 5 2 -108.654100651367699 @@ 5 3 -108.447838949586142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3834 % Double Excitation Contribution : 3.6166 % ||T1||/||T2|| : 5.1624 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 | 19 | | 0.689730 | | 7 3 | 1 1 | 22 | | -0.689730 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038469 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038469 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046678 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076613 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046678 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.076613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7061 % Double Excitation Contribution : 3.2939 % ||T1||/||T2|| : 5.4184 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 | 19 | | 0.671867 | | 7 3 | 1 1 | 22 | | 0.671867 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050474 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063660 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050474 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1547 % Double Excitation Contribution : 7.8453 % ||T1||/||T2|| : 3.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.951783 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.083607 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.057436 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103266 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103266 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076917 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.058037 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076917 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.058037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056019 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= 0.829331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419576 11.417252 2 0.623116 16.955848 3 0.829332 22.567262 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.447838035668894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3834 % Double Excitation Contribution : 3.6166 % ||T1||/||T2|| : 5.1624 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 | 19 | | 0.689730 | | 7 3 | 1 1 | 22 | | -0.689730 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038469 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038469 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046678 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076613 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046678 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.076613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7061 % Double Excitation Contribution : 3.2939 % ||T1||/||T2|| : 5.4184 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 | 19 | | 0.671866 | | 7 3 | 1 1 | 22 | | 0.671866 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050475 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063658 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050475 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1547 % Double Excitation Contribution : 7.8453 % ||T1||/||T2|| : 3.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.951783 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.083607 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.057436 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103266 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103266 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076917 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.058037 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076917 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.058037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056019 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= 0.623116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420718 11.448325 2 0.625891 17.031354 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= 0.625891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420705 11.447952 2 0.625858 17.030476 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.651311208604213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4247 % Double Excitation Contribution : 3.5753 % ||T1||/||T2|| : 5.1932 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 | 19 | | 0.689849 | | 7 3 | 1 1 | 22 | | -0.689849 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038425 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038425 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046445 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.075380 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046445 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.075380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7316 % Double Excitation Contribution : 3.2684 % ||T1||/||T2|| : 5.4402 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 | 19 | | 0.671620 | | 7 3 | 1 1 | 22 | | 0.671620 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050340 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.062655 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050340 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036158 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421670 11.474228 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421666 11.474117 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.855503650772221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4578 % Double Excitation Contribution : 3.5422 % ||T1||/||T2|| : 5.2184 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 | 19 | | 0.689946 | | 7 3 | 1 1 | 22 | | -0.689946 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038381 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038381 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046258 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074388 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046258 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.074388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037641 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.778805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3174167878 8.6373501682 2 0.3651822258 9.9371138521 3 0.7700945012 20.9553373504 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.959752906312289 @@ 5 2 -108.911987468364785 @@ 5 3 -108.507075192926109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4818 % Double Excitation Contribution (+/-): 0.1302 % / 0.3880 % ||T1||/||T2|| : 13.8562 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 | 19 | | 0.695354 | | 7 3 | 1 1 | 22 | | 0.695354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005330 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005442 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005330 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005442 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003319 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003319 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003761 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003761 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003940 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003247 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005175 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010800 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008678 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003011 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006287 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003708 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003453 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003127 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003255 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005607 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008225 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003940 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003247 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005175 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003127 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003255 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005607 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008225 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011029 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008678 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003186 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009978 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010800 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003011 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006287 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003708 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003453 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005305 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004230 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005305 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004230 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003426 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011189 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003671 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011189 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005945 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003298 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003401 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004018 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003860 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004061 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004125 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002982 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005526 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007246 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003211 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007246 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006088 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003082 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005134 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004439 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005984 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003198 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003114 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013031 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003543 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004466 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003213 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003212 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011092 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011092 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003212 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008048 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005150 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011189 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003426 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011189 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003671 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005945 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003298 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003401 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004018 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007246 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003860 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004125 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002982 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005526 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004061 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007246 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003211 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003082 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003212 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006088 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003114 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013031 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004439 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005984 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003213 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005134 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003198 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011092 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003543 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004466 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003212 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008048 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011092 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005150 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003247 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003247 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011029 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003186 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.0912 % / 0.4539 % ||T1||/||T2|| : 13.5083 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 | 19 | | -0.697649 | | 7 3 | 1 1 | 22 | | 0.697649 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005131 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005451 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005131 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005451 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003977 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003977 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004334 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003478 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005865 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010520 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004467 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013040 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003803 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003704 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003003 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005914 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003948 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003532 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003254 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003095 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005398 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008137 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014254 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003959 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004334 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003478 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005865 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003003 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003254 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003095 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005398 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008137 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003037 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014254 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006953 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004467 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003959 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004232 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013040 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010520 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003803 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003704 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005914 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003948 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003532 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005127 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004079 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005127 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003394 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011382 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003717 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004272 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005621 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003452 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003704 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003713 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004191 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004226 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004727 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003006 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005465 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007094 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003213 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005919 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003054 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005614 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004682 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003236 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005267 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003988 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006245 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003666 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013528 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003549 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004516 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003800 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010880 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003370 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004132 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005071 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004272 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003394 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011382 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003717 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005621 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003452 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003704 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003713 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004226 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004727 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003006 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005465 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004191 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007094 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003213 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003054 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003370 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005614 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005919 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004682 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003236 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004132 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003666 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013528 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003988 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006245 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005267 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003549 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004516 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003800 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010880 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005071 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004774 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006660 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003137 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004209 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004322 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004197 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.007008 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003586 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004774 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006660 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003137 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004209 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006953 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004322 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003037 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003586 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004232 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004197 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.007008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7112 % Double Excitation Contribution (+/-): 0.3348 % / 5.9540 % ||T1||/||T2|| : 3.8602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.947753 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.147019 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.147019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193609 Printed all double excitations greater than 0.050155 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= 0.770095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317435 8.637840 2 0.365212 9.937933 3 0.770112 20.955823 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.507057337800433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4819 % Double Excitation Contribution (+/-): 0.1302 % / 0.3880 % ||T1||/||T2|| : 13.8562 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 | 19 | | 0.695354 | | 7 3 | 1 1 | 22 | | 0.695354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005330 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005442 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005330 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005442 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003319 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003319 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003761 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003761 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003940 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003247 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005175 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010800 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008678 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003011 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006288 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003708 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003453 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003127 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003255 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005607 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008225 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003940 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003247 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005175 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003127 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003255 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005607 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008225 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011029 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008678 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003186 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009978 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010800 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003011 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006288 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003708 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003453 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005305 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004230 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005305 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004230 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003426 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011189 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003671 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011189 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005945 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003298 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003401 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004018 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003860 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004060 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004125 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002982 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005526 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007246 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003211 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007246 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006088 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003082 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005134 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004439 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005984 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003198 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003114 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013030 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003543 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004466 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003213 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003212 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011092 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011092 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003212 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008048 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005150 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011189 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003426 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011189 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003671 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005945 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003298 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003401 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004018 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007246 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003860 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004125 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002982 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005526 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004060 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007246 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003211 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003082 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003212 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006088 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003114 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013030 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004439 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005984 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003213 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005134 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003198 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011092 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003543 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004466 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003212 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008048 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011092 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005150 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003247 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003247 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011029 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003186 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.0912 % / 0.4539 % ||T1||/||T2|| : 13.5083 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 | 19 | | -0.697649 | | 7 3 | 1 1 | 22 | | 0.697649 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005131 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005451 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005131 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005451 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003977 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003977 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004334 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003478 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005865 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010520 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004467 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013040 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003803 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003704 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003003 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005914 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003948 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003532 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003254 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003095 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005398 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008137 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014254 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003959 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004334 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003478 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005865 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003003 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003254 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003095 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005398 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008137 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003037 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014254 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006953 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004467 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003959 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004232 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013040 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010520 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003803 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003704 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005914 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003948 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003532 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005127 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004079 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005127 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003394 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011382 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003717 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004272 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005621 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003452 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003704 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003713 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004191 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004226 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004727 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003006 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005465 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007094 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003213 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005919 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003054 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005614 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004682 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003236 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005267 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003988 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006245 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003666 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013528 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003549 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004516 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003800 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010880 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003370 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004132 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005071 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004272 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003394 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011382 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003717 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005621 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003452 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003704 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003713 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004226 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004727 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003006 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005465 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004191 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007094 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003213 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003054 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003370 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005614 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005919 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004682 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003236 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004132 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003666 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013528 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003988 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006245 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005267 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003549 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004516 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003800 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010880 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005071 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004774 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006660 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003137 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004209 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004322 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004197 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.007008 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003586 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004774 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006660 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003137 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004209 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006953 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004322 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003037 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003586 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004232 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004197 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.007008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7144 % Double Excitation Contribution (+/-): 0.3346 % / 5.9510 % ||T1||/||T2|| : 3.8613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.947777 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.146984 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.146984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050142 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= 0.365212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318273 8.660650 2 0.366512 9.973303 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= 0.366512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318271 8.660595 2 0.366509 9.973212 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.910660867630796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.1296 % / 0.3851 % ||T1||/||T2|| : 13.9028 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 | 19 | | 0.695296 | | 7 3 | 1 1 | 22 | | 0.695296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005333 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005443 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005333 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005443 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003333 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003333 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003766 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003766 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003921 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003239 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005099 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010705 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008578 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002921 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002993 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006270 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003706 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003446 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003111 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003241 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005587 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008199 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003921 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003239 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005099 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003111 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003241 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005587 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008199 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010959 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003169 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010007 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002921 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010705 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002993 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006270 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003706 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003446 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005319 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004244 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005319 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004244 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003407 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011164 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003666 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011164 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005897 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003276 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003395 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004017 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003831 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004051 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004120 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004651 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002952 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005522 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007232 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003212 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007232 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006094 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003076 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005108 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004377 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005929 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003196 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003031 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012908 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003528 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004440 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003210 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003213 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011073 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011073 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003213 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008037 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005148 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011164 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003407 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011164 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003666 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005897 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003276 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003395 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004017 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007232 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003831 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004120 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004651 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002952 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005522 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004051 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007232 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003212 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003076 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003213 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006094 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003031 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012908 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004377 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005929 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003210 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005108 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003196 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011073 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003528 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004440 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003213 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008037 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011073 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005148 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003239 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003239 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010959 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003169 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4577 % Double Excitation Contribution (+/-): 0.0904 % / 0.4519 % ||T1||/||T2|| : 13.5429 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 | 19 | | -0.697609 | | 7 3 | 1 1 | 22 | | 0.697609 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005136 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005458 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005136 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005458 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003984 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003984 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004325 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003470 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005794 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010423 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004586 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013131 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003764 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003679 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002996 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005893 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003947 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003526 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003241 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003081 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005382 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008114 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014197 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003952 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004325 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003470 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005794 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002996 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003241 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003081 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005382 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008114 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003022 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014197 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006846 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004586 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003952 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004190 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013131 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010423 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003764 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003679 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005893 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003947 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003526 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005139 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004091 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005139 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004091 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003377 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011356 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003714 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004262 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005584 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003433 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003700 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003695 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004183 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004223 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004721 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002977 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005463 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007080 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003216 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005927 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003048 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005606 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004680 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003235 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005245 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003926 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006197 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003584 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013418 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003540 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004492 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002947 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003794 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010855 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003375 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004130 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005067 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004262 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003377 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011356 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003714 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005584 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003433 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003700 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003695 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004223 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004721 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002977 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005463 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004183 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007080 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003216 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003048 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003375 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005606 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005927 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004680 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003235 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004130 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003584 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013418 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003926 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006197 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002947 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005245 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003540 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004492 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003794 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010855 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005067 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004768 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006644 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003136 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004196 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004295 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004191 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006992 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003569 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004768 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006644 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003136 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004196 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006846 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004295 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003022 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003569 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004190 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004191 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318359 8.662994 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.958810517204313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4857 % Double Excitation Contribution (+/-): 0.1295 % / 0.3849 % ||T1||/||T2|| : 13.9076 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 | 19 | | 0.695292 | | 7 3 | 1 1 | 22 | | 0.695292 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005331 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005441 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005331 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005441 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003333 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003333 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003764 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003764 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003917 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003237 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005093 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010700 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008574 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002920 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002996 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006269 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003706 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003445 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003109 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003241 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005586 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008194 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003917 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003237 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005093 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003109 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003241 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005586 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008194 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010953 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008574 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003167 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010006 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002920 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010700 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002996 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006269 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003706 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003445 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005317 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004245 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005317 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004245 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003405 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011162 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003666 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011162 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005893 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003274 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003394 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004017 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003827 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004048 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004118 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004650 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002950 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005521 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007231 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003212 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007231 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006095 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003075 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005107 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004373 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005927 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003197 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003029 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012898 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003528 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004437 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003207 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003213 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011072 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011072 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003213 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008033 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005147 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011162 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003405 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011162 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003666 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005893 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003274 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003394 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004017 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007231 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003827 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004118 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004650 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002950 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005521 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004048 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007231 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003212 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003075 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003213 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006095 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003029 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012898 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004373 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005927 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003207 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005107 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003197 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011072 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003528 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004437 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003213 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008033 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011072 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005147 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003237 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003237 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010953 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003167 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002869 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.961243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3732826568 10.1575377921 2 0.8763819003 23.8475646034 3 0.9025988443 24.5609639396 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.903887037372101 @@ 6 2 -108.400787793847073 @@ 6 3 -108.374570849840879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8189 % Double Excitation Contribution : 7.1811 % ||T1||/||T2|| : 3.5952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955046 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057851 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173814 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110163 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192685 Printed all double excitations greater than 0.053595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8916 % Double Excitation Contribution : 42.1084 % ||T1||/||T2|| : 1.1725 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 | 10 | | 0.656153 | | 6 1 | 1 2 | 4 | | 0.348501 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.495470 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.332370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.152173 Printed all double excitations greater than 0.129782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0377 % Double Excitation Contribution : 41.9623 % ||T1||/||T2|| : 1.1760 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 | 10 | | -0.699289 | | 6 1 | 1 2 | 4 | | 0.273865 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.365394 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.158371 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.205388 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.412410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.152365 Printed all double excitations greater than 0.129557 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= 0.902599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373371 10.159944 2 0.877306 23.872720 3 0.903567 24.587308 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= 0.903567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373370 10.159916 2 0.877292 23.872319 3 0.903551 24.586887 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.373618211839158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8550 % Double Excitation Contribution : 7.1450 % ||T1||/||T2|| : 3.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955236 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057783 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173280 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109789 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5979 % Double Excitation Contribution : 40.4021 % ||T1||/||T2|| : 1.2145 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 | 10 | | 0.672278 | | 6 1 | 1 2 | 4 | | 0.342986 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.485143 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.322077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.154399 Printed all double excitations greater than 0.127125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6396 % Double Excitation Contribution : 43.3604 % ||T1||/||T2|| : 1.1429 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 | 10 | | -0.684717 | | 6 1 | 1 2 | 4 | | 0.283911 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.377363 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.160491 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.202458 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.419330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.150519 Printed all double excitations greater than 0.131697 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= 0.877292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373410 10.160993 2 0.877682 23.882949 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= 0.877682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373409 10.160981 2 0.877677 23.882797 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.399493014205191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8705 % Double Excitation Contribution : 7.1295 % ||T1||/||T2|| : 3.6092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.955318 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057763 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173052 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109619 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192739 Printed all double excitations greater than 0.053402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3393 % Double Excitation Contribution : 39.6607 % ||T1||/||T2|| : 1.2334 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 | 10 | | 0.679228 | | 6 1 | 1 2 | 4 | | 0.340451 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.480552 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.317544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.155357 Printed all double excitations greater than 0.125954 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374146 10.181033 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374145 10.181012 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.903024363651255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1126 % Double Excitation Contribution : 6.8874 % ||T1||/||T2|| : 3.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.956597 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057340 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169453 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107038 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192990 Printed all double excitations greater than 0.052488 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.912394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193355169 8.6895614431 2 0.8272257599 22.5099579802 3 0.8579510974 23.3460369447 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.957834177207104 @@ 6 2 -108.449943934265107 @@ 6 3 -108.419218596738361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5660 % Double Excitation Contribution (+/-): 0.2720 % / 1.1620 % ||T1||/||T2|| : 8.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983139 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035529 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062904 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034341 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5684 % Double Excitation Contribution (+/-): 15.4781 % / 65.9535 % ||T1||/||T2|| : 0.4775 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 | 10 | | 0.362425 | | 6 1 | 1 2 | 4 | | 0.190716 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.526932 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.382226 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.086182 Printed all double excitations greater than 0.180479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8628 % Double Excitation Contribution (+/-): 0.2953 % / 4.8419 % ||T1||/||T2|| : 4.2972 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 | 10 | | 0.935949 | | 6 1 | 1 2 | 4 | | -0.200238 | +-----------------------------------------------------------------------------+ | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145816 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.119413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045331 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= 0.857951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319433 8.692225 2 0.828733 22.550984 3 0.858353 23.356980 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= 0.858353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319433 8.692222 2 0.828723 22.550709 3 0.858352 23.356936 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.418818080776475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5709 % Double Excitation Contribution (+/-): 0.2712 % / 1.1580 % ||T1||/||T2|| : 8.3050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983163 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035465 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062743 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034254 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3879 % Double Excitation Contribution (+/-): 15.2542 % / 65.3579 % ||T1||/||T2|| : 0.4904 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 | 10 | | 0.373837 | | 6 1 | 1 2 | 4 | | 0.189930 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.524570 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.379380 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.578259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.088063 Printed all double excitations greater than 0.179568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8971 % Double Excitation Contribution (+/-): 0.3055 % / 4.7974 % ||T1||/||T2|| : 4.3124 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 | 10 | | 0.935874 | | 6 1 | 1 2 | 4 | | -0.201386 | +-----------------------------------------------------------------------------+ | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.143985 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.120957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045179 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= 0.828723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319483 8.693572 2 0.829514 22.572215 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= 0.829514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319483 8.693564 2 0.829496 22.571727 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.447673946183897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.2708 % / 1.1561 % ||T1||/||T2|| : 8.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983173 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035436 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062673 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034226 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8538 % Double Excitation Contribution (+/-): 15.1262 % / 65.0200 % ||T1||/||T2|| : 0.4977 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 | 10 | | 0.380247 | | 6 1 | 1 2 | 4 | | 0.189362 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.523276 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.377744 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.576726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.089115 Printed all double excitations greater than 0.179049 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320303 8.715893 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320303 8.715886 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 -108.956866763021409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6111 % Double Excitation Contribution (+/-): 0.2639 % / 1.1249 % ||T1||/||T2|| : 8.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983366 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034920 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061389 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033492 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023570 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.961243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3732826568 10.1575377921 2 0.8763819003 23.8475646034 3 0.9025988443 24.5609639396 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.903887037372101 @@ 7 2 -108.400787793847073 @@ 7 3 -108.374570849840879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8189 % Double Excitation Contribution : 7.1811 % ||T1||/||T2|| : 3.5952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955046 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057851 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173814 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110163 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192685 Printed all double excitations greater than 0.053595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8916 % Double Excitation Contribution : 42.1084 % ||T1||/||T2|| : 1.1725 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 | 11 | | 0.656153 | | 7 1 | 1 2 | 4 | | 0.348501 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.495470 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.332370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.152173 Printed all double excitations greater than 0.129782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.0377 % Double Excitation Contribution : 41.9623 % ||T1||/||T2|| : 1.1760 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 | 11 | | -0.699289 | | 7 1 | 1 2 | 4 | | 0.273865 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.365394 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.158371 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.412410 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.205388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.152365 Printed all double excitations greater than 0.129557 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= 0.902599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373371 10.159944 2 0.877306 23.872720 3 0.903567 24.587308 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= 0.903567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373370 10.159916 2 0.877292 23.872319 3 0.903551 24.586887 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.373618211839158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8550 % Double Excitation Contribution : 7.1450 % ||T1||/||T2|| : 3.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955236 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057783 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173280 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109789 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192723 Printed all double excitations greater than 0.053460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.5979 % Double Excitation Contribution : 40.4021 % ||T1||/||T2|| : 1.2145 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 | 11 | | 0.672278 | | 7 1 | 1 2 | 4 | | 0.342986 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.485143 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.322077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.154399 Printed all double excitations greater than 0.127125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6396 % Double Excitation Contribution : 43.3604 % ||T1||/||T2|| : 1.1429 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 | 11 | | -0.684717 | | 7 1 | 1 2 | 4 | | 0.283911 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.377363 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.160491 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.419330 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.202458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.150519 Printed all double excitations greater than 0.131697 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= 0.877292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373410 10.160993 2 0.877682 23.882949 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= 0.877682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373409 10.160981 2 0.877677 23.882797 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.399493014205191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8705 % Double Excitation Contribution : 7.1295 % ||T1||/||T2|| : 3.6092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.955318 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057763 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173052 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109619 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192739 Printed all double excitations greater than 0.053402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.3393 % Double Excitation Contribution : 39.6607 % ||T1||/||T2|| : 1.2334 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 | 11 | | 0.679228 | | 7 1 | 1 2 | 4 | | 0.340451 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.480552 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.317544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.155357 Printed all double excitations greater than 0.125954 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374146 10.181033 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374145 10.181012 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.903024363651255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1126 % Double Excitation Contribution : 6.8874 % ||T1||/||T2|| : 3.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.956597 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057340 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169453 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107038 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192990 Printed all double excitations greater than 0.052488 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.912394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3193355169 8.6895614431 2 0.8272257599 22.5099579802 3 0.8579510974 23.3460369447 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.957834177207104 @@ 7 2 -108.449943934265107 @@ 7 3 -108.419218596738347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5660 % Double Excitation Contribution (+/-): 0.2720 % / 1.1620 % ||T1||/||T2|| : 8.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983139 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035529 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034341 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062904 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5684 % Double Excitation Contribution (+/-): 15.4781 % / 65.9535 % ||T1||/||T2|| : 0.4775 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 | 11 | | 0.362425 | | 7 1 | 1 2 | 4 | | 0.190716 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.526932 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.382226 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.086182 Printed all double excitations greater than 0.180479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8628 % Double Excitation Contribution (+/-): 0.2953 % / 4.8419 % ||T1||/||T2|| : 4.2972 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 | 11 | | 0.935949 | | 7 1 | 1 2 | 4 | | -0.200238 | +-----------------------------------------------------------------------------+ | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.119413 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.145816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045331 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= 0.857951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319433 8.692225 2 0.828733 22.550984 3 0.858353 23.356980 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= 0.858353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319433 8.692222 2 0.828723 22.550709 3 0.858352 23.356936 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.418818080776475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5709 % Double Excitation Contribution (+/-): 0.2712 % / 1.1580 % ||T1||/||T2|| : 8.3050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983163 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035465 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034254 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062743 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3879 % Double Excitation Contribution (+/-): 15.2542 % / 65.3579 % ||T1||/||T2|| : 0.4904 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 | 11 | | 0.373837 | | 7 1 | 1 2 | 4 | | 0.189930 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.524570 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.379380 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.578259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.088063 Printed all double excitations greater than 0.179568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8971 % Double Excitation Contribution (+/-): 0.3055 % / 4.7974 % ||T1||/||T2|| : 4.3124 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 | 11 | | 0.935874 | | 7 1 | 1 2 | 4 | | -0.201386 | +-----------------------------------------------------------------------------+ | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.120957 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.143985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045179 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= 0.828723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319483 8.693572 2 0.829514 22.572215 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= 0.829514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319483 8.693564 2 0.829496 22.571727 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.447673946183897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.2708 % / 1.1561 % ||T1||/||T2|| : 8.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983173 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035436 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034226 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062673 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8538 % Double Excitation Contribution (+/-): 15.1262 % / 65.0200 % ||T1||/||T2|| : 0.4977 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 | 11 | | 0.380247 | | 7 1 | 1 2 | 4 | | 0.189362 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.523276 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.377744 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.576726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.089115 Printed all double excitations greater than 0.179049 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320303 8.715893 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320303 8.715886 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 -108.956866763021409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6111 % Double Excitation Contribution (+/-): 0.2639 % / 1.1249 % ||T1||/||T2|| : 8.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983366 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034920 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033492 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061389 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023570 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 1.065523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4049257445 11.0185900098 2 0.4179817073 11.3738608299 3 0.9606610934 26.1409181092 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.872243949647867 @@ 8 2 -108.859187986842173 @@ 8 3 -108.316508600696949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9813 % Double Excitation Contribution : 2.0187 % ||T1||/||T2|| : 6.9669 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 | 7 | | 0.694419 | | 7 2 | 1 1 | 4 | | -0.694419 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007317 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007317 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009677 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010401 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009677 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010401 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012854 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008465 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017056 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014580 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013010 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021015 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014097 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015379 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006439 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013839 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007565 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006439 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012854 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008465 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013010 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021015 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017056 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014580 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014097 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013839 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007565 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015379 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009714 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007781 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009714 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007781 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022091 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006422 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022091 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010997 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007080 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008234 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014263 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005837 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008338 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009653 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006212 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010665 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014263 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011209 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005879 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009443 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006390 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006390 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006448 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005684 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011209 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009443 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022246 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006544 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005684 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022246 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006448 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010658 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006422 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022091 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022091 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010997 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007080 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008234 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005837 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008338 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009653 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006212 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010665 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014263 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014263 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006448 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011209 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005879 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009443 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009443 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005684 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011209 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006544 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022246 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006390 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006390 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006448 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005684 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022246 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010658 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012854 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010695 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014097 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006075 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012689 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016023 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008465 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008718 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005976 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019239 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011770 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007407 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007116 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017131 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007107 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020778 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008465 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010695 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012854 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017131 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012689 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008718 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005976 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020778 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011770 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007407 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007116 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007107 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014097 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019239 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006075 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.005683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3250 % Double Excitation Contribution : 3.6750 % ||T1||/||T2|| : 5.1196 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 | 7 | | 0.689556 | | 7 2 | 1 1 | 4 | | 0.689556 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046956 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078378 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046956 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0286 % Double Excitation Contribution : 99.9714 % ||T1||/||T2|| : 0.0169 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 | 7 | | 0.011662 | | 7 2 | 1 1 | 4 | | -0.011663 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682933 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.003385 Printed all double excitations greater than 0.199971 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405537 11.035216 2 0.418735 11.394367 3 0.964181 26.236702 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405518 11.034704 2 0.418712 11.393734 3 0.964067 26.233602 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405519 11.034721 2 0.418713 11.393754 3 0.964071 26.233703 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.313098830696418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9815 % Double Excitation Contribution : 2.0185 % ||T1||/||T2|| : 6.9671 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 | 7 | | 0.694402 | | 7 2 | 1 1 | 4 | | -0.694402 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007322 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007322 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009681 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010408 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009681 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010408 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012846 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008457 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017105 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014643 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013050 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021063 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014088 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015373 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006446 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013832 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007568 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006446 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012846 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008457 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013050 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021063 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017105 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014643 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014088 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013832 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007568 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015373 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009724 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007792 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009724 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007792 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022081 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006421 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022081 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010975 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007066 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008231 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014257 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005832 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008336 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009650 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006193 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010664 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014257 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011206 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005873 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009446 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006390 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006390 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006449 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011206 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009446 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022238 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006545 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022238 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006449 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010658 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006421 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022081 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022081 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010975 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007066 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008231 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005832 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008336 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009650 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006193 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010664 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014257 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014257 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006449 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011206 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005873 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009446 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009446 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011206 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006545 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022238 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006390 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006390 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006449 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022238 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010658 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012846 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010771 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014088 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006068 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012630 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016006 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008457 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008669 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005971 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019215 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011758 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007405 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007112 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017190 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007080 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020757 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008457 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010771 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012846 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017190 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012630 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008669 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005971 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020757 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011758 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007405 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007112 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007080 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014088 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019215 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006068 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.005683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3531 % Double Excitation Contribution : 3.6469 % ||T1||/||T2|| : 5.1401 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 | 7 | | 0.689639 | | 7 2 | 1 1 | 4 | | 0.689639 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046818 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077532 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046818 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0280 % Double Excitation Contribution : 99.9720 % ||T1||/||T2|| : 0.0167 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 | 7 | | 0.011556 | | 7 2 | 1 1 | 4 | | -0.011556 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682971 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.003346 Printed all double excitations greater than 0.199972 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= 0.418713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407971 11.101452 2 0.421678 11.474455 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= 0.421678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407960 11.101169 2 0.421666 11.474113 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.855503774343603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9838 % Double Excitation Contribution : 2.0162 % ||T1||/||T2|| : 6.9713 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 | 7 | | 0.694340 | | 7 2 | 1 1 | 4 | | -0.694340 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007343 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007343 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009697 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010439 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009697 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010439 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012809 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008425 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017287 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014861 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013195 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021219 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014049 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015348 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006472 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013798 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007579 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006472 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012809 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008425 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013195 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021219 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017287 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014861 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014049 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013798 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007579 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015348 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009759 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007835 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009759 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007835 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022035 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006412 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022035 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010869 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007000 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008223 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014229 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005805 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008321 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009635 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006115 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010657 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014229 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011191 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005848 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009452 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006388 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006388 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006451 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011191 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009452 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022199 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006550 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022199 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006451 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010653 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006412 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022035 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022035 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010869 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007000 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008223 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005805 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008321 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009635 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006115 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010657 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014229 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014229 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006451 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011191 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005848 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009452 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009452 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011191 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006550 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022199 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006388 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006388 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006451 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022199 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010653 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012809 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011041 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014049 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006033 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012388 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015936 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008425 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008462 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005949 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019111 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011709 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007399 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007093 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017399 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006982 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020661 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008425 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011041 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012809 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017399 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012388 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008462 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005949 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020661 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011709 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007399 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007093 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006982 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014049 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019111 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006033 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.005680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4581 % Double Excitation Contribution : 3.5419 % ||T1||/||T2|| : 5.2185 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 | 7 | | 0.689947 | | 7 2 | 1 1 | 4 | | 0.689947 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046262 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.074376 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046262 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.074376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.037640 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408008 11.102474 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.869161261847054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9838 % Double Excitation Contribution : 2.0162 % ||T1||/||T2|| : 6.9713 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 | 7 | | 0.694340 | | 7 2 | 1 1 | 4 | | -0.694340 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007343 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007343 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009697 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010439 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009697 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010439 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012809 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008425 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017287 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014861 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013195 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021219 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014049 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015348 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006472 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013798 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007579 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006472 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012809 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008425 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013195 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021219 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017287 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014861 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014049 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013798 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007579 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015348 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009759 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007835 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009759 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007835 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022035 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006412 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022035 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010869 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007000 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008223 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014229 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005805 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008321 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009635 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006115 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010657 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014229 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011191 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005848 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009452 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006388 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006388 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006451 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011191 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009452 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022199 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006550 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022199 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006451 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010653 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006412 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022035 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022035 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010869 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007000 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008223 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005805 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008321 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009635 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006115 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010657 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014229 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014229 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006451 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011191 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005848 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009452 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009452 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011191 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006550 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022199 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006388 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006388 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006451 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022199 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010653 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012809 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011041 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014049 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006033 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012388 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015936 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008425 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008462 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005949 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019111 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011709 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007399 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007093 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017399 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006982 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020661 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008425 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011041 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012809 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017399 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012388 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008462 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005949 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020661 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011709 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007399 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007093 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006982 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014049 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019111 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006033 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.005680 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 0.885714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647651854 9.9257656072 2 0.3945845160 10.7371908689 3 0.8029138128 21.8483962465 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.912404508706416 @@ 8 2 -108.882585178111626 @@ 8 3 -108.474255881375797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4542 % Double Excitation Contribution (+/-): 0.0914 % / 0.4544 % ||T1||/||T2|| : 13.4986 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 | 7 | | 0.697663 | | 7 2 | 1 1 | 4 | | 0.697663 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003975 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003975 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005130 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005449 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005130 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005449 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003481 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005624 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006498 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009351 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008612 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004222 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007546 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003671 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003481 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006984 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009351 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004244 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008612 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005624 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006498 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003043 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007546 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003671 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004222 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005124 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004075 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005124 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004075 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011389 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003399 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004275 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003718 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005629 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003458 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003706 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007098 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003722 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004227 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004729 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003014 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005466 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004192 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003213 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003055 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005916 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003237 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003369 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004133 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005616 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004683 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005273 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004199 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.004006 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006260 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003135 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003688 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013562 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003553 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004523 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010886 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003801 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005072 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003399 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004275 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003718 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011389 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005629 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003458 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003706 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003722 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004192 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004227 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004729 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003014 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005466 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003213 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007098 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005616 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005916 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004683 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003055 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003801 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003688 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013562 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.004006 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006260 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003135 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010886 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003553 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004523 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003237 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005273 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003369 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004133 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004199 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005072 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004776 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006665 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005052 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007012 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003258 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003100 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005885 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005405 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008144 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003137 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004214 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003816 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003005 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006458 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005921 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003948 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003533 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004337 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005525 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005855 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003709 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010316 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003137 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004214 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004337 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006984 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004244 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005052 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005525 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004776 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006665 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005855 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005885 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003816 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003005 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003043 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010316 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005921 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003948 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003533 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003709 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007012 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006458 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003258 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003100 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005405 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9366 % Double Excitation Contribution (+/-): 0.1162 % / 0.9472 % ||T1||/||T2|| : 9.6456 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 | 7 | | 0.697556 | | 7 2 | 1 1 | 4 | | -0.697556 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023842 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039720 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023842 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1483 % Double Excitation Contribution (+/-): 0.4193 % / 98.4325 % ||T1||/||T2|| : 0.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.060691 | | 8 1 | 1 3 | 3 | | 0.088047 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689836 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.021431 Printed all double excitations greater than 0.198848 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= 0.802914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365096 9.934765 2 0.395070 10.750401 3 0.804896 21.902329 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= 0.804896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365089 9.934574 2 0.395061 10.750152 3 0.804850 21.901093 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.472319302913860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4549 % Double Excitation Contribution (+/-): 0.0912 % / 0.4540 % ||T1||/||T2|| : 13.5070 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 | 7 | | 0.697656 | | 7 2 | 1 1 | 4 | | 0.697656 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003975 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003975 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005131 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005451 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005131 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005451 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003478 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005628 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006513 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009346 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008620 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004218 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002954 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007538 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003671 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002954 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003478 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006954 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009346 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004234 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008620 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005628 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006513 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003040 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007538 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003671 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004218 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005127 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004078 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005127 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004078 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011382 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003394 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004272 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003718 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005622 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003456 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003704 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004080 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007094 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003720 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004226 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004728 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003006 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005466 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004192 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003213 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003055 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005918 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003236 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003370 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004132 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005613 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004682 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005268 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004197 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003991 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006248 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003135 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003665 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013539 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003552 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004519 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010879 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003062 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003799 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005070 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003394 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004272 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003718 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011382 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005622 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003456 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003704 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004080 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003720 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004192 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004226 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004728 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003006 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005466 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003213 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007094 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003062 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005613 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005918 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004682 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003055 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003799 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003665 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013539 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003991 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006248 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003135 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010879 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003552 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004519 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003236 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005268 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003370 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004132 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004197 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005071 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004774 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006661 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005068 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007008 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003254 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003095 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005873 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005403 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008139 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004210 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003812 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003004 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006450 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005915 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003948 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003532 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004334 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005496 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005870 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003704 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010304 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004210 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004334 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006954 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004234 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005068 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005496 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004774 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006661 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005870 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005873 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003812 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003004 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003040 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010304 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005915 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003948 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003532 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003704 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007008 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006450 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003254 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003095 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005403 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9428 % Double Excitation Contribution (+/-): 0.1160 % / 0.9412 % ||T1||/||T2|| : 9.6741 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 | 7 | | 0.697566 | | 7 2 | 1 1 | 4 | | -0.697566 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023779 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039414 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023779 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1544 % Double Excitation Contribution (+/-): 0.4174 % / 98.4282 % ||T1||/||T2|| : 0.1081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.060919 | | 8 1 | 1 3 | 3 | | 0.088244 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689820 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.021488 Printed all double excitations greater than 0.198842 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= 0.395061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366429 9.971029 2 0.397034 10.803852 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= 0.397034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366423 9.970889 2 0.397028 10.803673 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.880142019284406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4575 % Double Excitation Contribution (+/-): 0.0904 % / 0.4520 % ||T1||/||T2|| : 13.5405 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 | 7 | | 0.697611 | | 7 2 | 1 1 | 4 | | 0.697611 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003983 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003983 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005136 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005457 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005136 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005457 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003471 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005661 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006559 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009347 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008646 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004210 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002961 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007513 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003670 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002961 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003471 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006852 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009347 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004193 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008646 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005661 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006559 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003023 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007513 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003670 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004210 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005139 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004090 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005139 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004090 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011358 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003378 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004262 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003714 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005587 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003434 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003700 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007081 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003697 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004223 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004721 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002979 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005463 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004183 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003215 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003048 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005926 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003235 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003375 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004130 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005607 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004680 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005246 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004191 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003930 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006200 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003134 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003588 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013425 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003541 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004494 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002947 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010856 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003795 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005067 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003378 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004262 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003714 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011358 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005587 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003434 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003700 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003697 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004183 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004223 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004721 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002979 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005463 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003215 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007081 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005607 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005926 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004680 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003048 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003795 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003588 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013425 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003930 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006200 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002947 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003134 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010856 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003541 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004494 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003235 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005246 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003375 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004130 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004191 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005067 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004769 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006646 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005123 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006993 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003242 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003082 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005799 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005383 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008115 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004197 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003767 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002997 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006421 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005894 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003947 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003526 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004326 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005378 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005923 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003680 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010259 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004197 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004326 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006852 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004193 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005123 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005378 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004769 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006646 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005923 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005799 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003767 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002997 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003023 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010259 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005894 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003947 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003526 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003680 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006993 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006421 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003242 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003082 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005383 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9677 % Double Excitation Contribution (+/-): 0.1150 % / 0.9173 % ||T1||/||T2|| : 9.7915 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 | 7 | | 0.697605 | | 7 2 | 1 1 | 4 | | -0.697605 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023555 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.038180 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023555 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.038180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020320 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366502 9.973034 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.910667424810839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4575 % Double Excitation Contribution (+/-): 0.0904 % / 0.4520 % ||T1||/||T2|| : 13.5405 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 | 7 | | 0.697611 | | 7 2 | 1 1 | 4 | | 0.697611 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003983 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003983 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005136 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005457 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005136 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005457 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003471 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005661 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006559 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009347 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008646 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004210 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002961 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007513 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003670 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002961 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003471 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006852 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009347 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004193 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008646 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005661 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006559 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003023 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007513 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003670 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004210 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005139 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004090 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005139 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004090 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011358 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003378 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004262 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003714 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005587 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003434 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003700 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007081 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003697 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004223 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004721 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002979 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005463 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004183 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003215 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003048 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005926 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003235 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003375 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004130 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005607 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004680 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005246 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004191 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003930 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006200 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003134 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003588 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013425 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003541 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004494 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002947 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010856 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003795 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005067 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003378 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004262 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003714 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011358 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005587 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003434 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003700 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003697 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004183 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004223 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004721 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002979 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005463 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003215 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007081 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005607 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005926 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004680 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003048 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003795 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003588 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013425 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003930 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006200 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002947 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003134 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010856 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003541 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004494 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003235 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005246 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003375 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004130 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004191 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005067 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004769 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006646 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005123 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006993 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003242 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003082 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005799 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005383 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008115 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004197 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003767 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002997 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006421 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005894 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003947 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003526 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004326 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005378 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005923 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003680 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010259 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004197 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004326 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006852 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004193 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005123 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005378 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004769 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006646 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005923 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005799 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003767 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002997 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003023 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010259 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005894 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003947 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003526 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003680 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006993 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006421 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003242 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003082 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005383 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9547361497 Total MP2 energy: -109.2608773120 Total CC2 energy: -109.2651266355 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9504330 | 25.86260 | 208595.930 | 93.95 | | ^1Ag | 2 | 1.0008548 | 27.23465 | 219662.246 | 95.95 | | ^1Ag | 3 | 1.0663912 | 29.01798 | 234045.807 | 94.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8840636 | 24.05659 | 194029.529 | 99.07 | | ^3Ag | 2 | 0.9671947 | 26.31871 | 212274.698 | 98.76 | | ^3Ag | 3 | 0.9992494 | 27.19096 | 219309.890 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5444350 | 14.81483 | 119489.677 | 93.59 | | ^1B3u | 2 | 1.0104515 | 27.49579 | 221768.478 | 95.11 | | ^1B3u | 3 | 1.0668255 | 29.02980 | 234141.136 | 98.14 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4398185 | 11.96807 | 96528.999 | 98.67 | | ^3B3u | 2 | 0.9858263 | 26.82570 | 216363.858 | 98.56 | | ^3B3u | 3 | 1.0253614 | 27.90150 | 225040.817 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5444350 | 14.81483 | 119489.677 | 93.59 | | ^1B2u | 2 | 1.0104515 | 27.49579 | 221768.478 | 95.11 | | ^1B2u | 3 | 1.0668255 | 29.02980 | 234141.136 | 98.14 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4398185 | 11.96807 | 96528.999 | 98.67 | | ^3B2u | 2 | 0.9858263 | 26.82570 | 216363.858 | 98.56 | | ^3B2u | 3 | 1.0253614 | 27.90150 | 225040.817 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0746739 | 29.24336 | 235863.648 | 96.39 | | ^1B1g | 2 | 1.0779562 | 29.33268 | 236584.035 | 96.75 | | ^1B1g | 3 | 1.6198852 | 44.07932 | 355523.708 | 6.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0530072 | 28.65378 | 231108.372 | 99.15 | | ^3B1g | 2 | 1.0781395 | 29.33767 | 236624.264 | 99.00 | | ^3B1g | 3 | 1.6228690 | 44.16051 | 356178.572 | 18.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4384374 | 11.93049 | 96225.876 | 98.17 | | ^1B1u | 2 | 0.6501014 | 17.69016 | 142680.769 | 97.89 | | ^1B1u | 3 | 0.8297699 | 22.57919 | 182113.445 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3333093 | 9.06981 | 73152.933 | 99.60 | | ^3B1u | 2 | 0.3780560 | 10.28743 | 82973.698 | 99.58 | | ^3B1u | 3 | 0.7834555 | 21.31891 | 171948.595 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3777306 | 10.27857 | 82902.294 | 95.84 | | ^1B2g | 2 | 0.9162923 | 24.93358 | 201102.923 | 97.12 | | ^1B2g | 3 | 1.1107422 | 30.22483 | 243779.724 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3244378 | 8.82840 | 71205.870 | 98.97 | | ^3B2g | 2 | 0.8840901 | 24.05731 | 194035.343 | 99.25 | | ^3B2g | 3 | 1.0940928 | 29.77178 | 240125.603 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3777306 | 10.27857 | 82902.294 | 95.84 | | ^1B3g | 2 | 0.9162923 | 24.93358 | 201102.923 | 97.12 | | ^1B3g | 3 | 1.1107422 | 30.22483 | 243779.724 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3244378 | 8.82840 | 71205.870 | 98.97 | | ^3B3g | 2 | 0.8840901 | 24.05731 | 194035.343 | 99.25 | | ^3B3g | 3 | 1.0940928 | 29.77178 | 240125.603 | 98.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4186681 | 11.39254 | 91887.021 | 98.55 | | ^1Au | 2 | 0.4384373 | 11.93048 | 96225.853 | 98.17 | | ^1Au | 3 | 1.2595544 | 34.27422 | 276440.244 | 94.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3780565 | 10.28744 | 82973.811 | 99.58 | | ^3Au | 2 | 0.4154818 | 11.30583 | 91187.712 | 99.43 | | ^3Au | 3 | 1.2444145 | 33.86224 | 273117.414 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3146936389 2 ^1Ag -108.2642717896 3 ^1Ag -108.1987354638 1 ^3Ag -108.3810630449 2 ^3Ag -108.2979319370 3 ^3Ag -108.2658772411 1 ^1B3u -108.7206916037 2 ^1B3u -108.2546750914 3 ^1B3u -108.1983011153 1 ^3B3u -108.8253081503 2 ^3B3u -108.2793003509 3 ^3B3u -108.2397652185 1 ^1B2u -108.7206916037 2 ^1B2u -108.2546750914 3 ^1B2u -108.1983011153 1 ^3B2u -108.8253081503 2 ^3B2u -108.2793003509 3 ^3B2u -108.2397652185 1 ^1B1g -108.1904527700 2 ^1B1g -108.1871704449 3 ^1B1g -107.6452414161 1 ^3B1g -108.2121194011 2 ^3B1g -108.1869871520 3 ^3B1g -107.6422576353 1 ^1B1u -108.8266892812 2 ^1B1u -108.6150252098 3 ^1B1u -108.4353567177 1 ^3B1u -108.9318173469 2 ^3B1u -108.8870706458 3 ^3B1u -108.4816711845 1 ^1B2g -108.8873959878 2 ^1B2g -108.3488342896 3 ^1B2g -108.1543844751 1 ^3B2g -108.9406888173 2 ^3B2g -108.3810365540 3 ^3B2g -108.1710338758 1 ^1B3g -108.8873959878 2 ^1B3g -108.3488342896 3 ^1B3g -108.1543844751 1 ^3B3g -108.9406888173 2 ^3B3g -108.3810365540 3 ^3B3g -108.1710338758 1 ^1Au -108.8464585580 2 ^1Au -108.8266893829 3 ^1Au -108.0055721955 1 ^3Au -108.8870701296 2 ^3Au -108.8496448430 3 ^3Au -108.0207121231 Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2651266355 Total CCSD energy: -109.2655806492 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8122366 | 22.10208 | 178265.326 | 1.93 | | ^1Ag | 2 | 0.8574341 | 23.33197 | 188185.030 | 7.42 | | ^1Ag | 3 | 0.9497205 | 25.84321 | 208439.554 | 88.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8140183 | 22.15056 | 178656.362 | 0.69 | | ^3Ag | 2 | 0.8787645 | 23.91240 | 192866.503 | 98.48 | | ^3Ag | 3 | 0.9627461 | 26.19765 | 211298.339 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5269947 | 14.34025 | 115661.963 | 86.38 | | ^1B3u | 2 | 0.8741861 | 23.78781 | 191861.674 | 8.63 | | ^1B3u | 3 | 0.9384050 | 25.53530 | 205956.097 | 3.84 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4337936 | 11.80412 | 95206.686 | 98.13 | | ^3B3u | 2 | 0.7925045 | 21.56515 | 173934.637 | 3.49 | | ^3B3u | 3 | 0.8670953 | 23.59486 | 190305.422 | 3.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5269947 | 14.34025 | 115661.963 | 86.38 | | ^1B2u | 2 | 0.8741861 | 23.78781 | 191861.674 | 8.63 | | ^1B2u | 3 | 0.9384050 | 25.53530 | 205956.097 | 3.84 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4337936 | 11.80412 | 95206.686 | 98.13 | | ^3B2u | 2 | 0.7925045 | 21.56515 | 173934.637 | 3.49 | | ^3B2u | 3 | 0.8670953 | 23.59486 | 190305.422 | 3.15 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8375490 | 22.79087 | 183820.759 | 0.30 | | ^1B1g | 2 | 0.8852754 | 24.08957 | 194295.486 | 0.00 | | ^1B1g | 3 | 0.9631098 | 26.20755 | 211378.176 | 20.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8081951 | 21.99211 | 177378.320 | 0.00 | | ^3B1g | 2 | 0.8140182 | 22.15056 | 178656.352 | 0.69 | | ^3B1g | 3 | 0.8718295 | 23.72369 | 191344.465 | 2.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4273657 | 11.62921 | 93795.922 | 96.80 | | ^1B1u | 2 | 0.6520999 | 17.74454 | 143119.387 | 97.08 | | ^1B1u | 3 | 0.8326179 | 22.65669 | 182738.510 | 94.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3187286 | 8.67305 | 69952.836 | 99.51 | | ^3B1u | 2 | 0.3687416 | 10.03397 | 80929.432 | 99.48 | | ^3B1u | 3 | 0.7788052 | 21.19237 | 170927.978 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3756960 | 10.22321 | 82455.749 | 94.27 | | ^1B2g | 2 | 0.8977174 | 24.42813 | 197026.198 | 91.00 | | ^1B2g | 3 | 0.9612434 | 26.15676 | 210968.528 | 40.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3215987 | 8.75115 | 70582.756 | 98.81 | | ^3B2g | 2 | 0.8680993 | 23.62218 | 190525.783 | 97.72 | | ^3B2g | 3 | 0.9123940 | 24.82750 | 200247.343 | 26.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3756960 | 10.22321 | 82455.749 | 94.27 | | ^1B3g | 2 | 0.8977174 | 24.42813 | 197026.198 | 91.00 | | ^1B3g | 3 | 0.9612434 | 26.15676 | 210968.528 | 40.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3215987 | 8.75115 | 70582.756 | 98.81 | | ^3B3g | 2 | 0.8680993 | 23.62218 | 190525.783 | 97.72 | | ^3B3g | 3 | 0.9123940 | 24.82750 | 200247.343 | 26.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4122015 | 11.21657 | 90467.771 | 98.00 | | ^1Au | 2 | 0.4273655 | 11.62921 | 93795.892 | 96.80 | | ^1Au | 3 | 1.0655227 | 28.99435 | 233855.201 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3687417 | 10.03397 | 80929.439 | 99.48 | | ^3Au | 2 | 0.4025593 | 10.95419 | 88351.546 | 99.09 | | ^3Au | 3 | 0.8857141 | 24.10151 | 194391.769 | 1.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4533440534 2 ^1Ag -108.4081465545 3 ^1Ag -108.3158601510 1 ^3Ag -108.4515623610 2 ^3Ag -108.3868161932 3 ^3Ag -108.3028345693 1 ^1B3u -108.7385859627 2 ^1B3u -108.3913945305 3 ^1B3u -108.3271756137 1 ^3B3u -108.8317870673 2 ^3B3u -108.4730761216 3 ^3B3u -108.3984853371 1 ^1B2u -108.7385859627 2 ^1B2u -108.3913945305 3 ^1B2u -108.3271756137 1 ^3B2u -108.8317870673 2 ^3B2u -108.4730761216 3 ^3B2u -108.3984853371 1 ^1B1g -108.4280316380 2 ^1B1g -108.3803052693 3 ^1B1g -108.3024708036 1 ^3B1g -108.4573855488 2 ^3B1g -108.4515624086 3 ^3B1g -108.3937511112 1 ^1B1u -108.8382149780 2 ^1B1u -108.6134807352 3 ^1B1u -108.4329627249 1 ^3B1u -108.9468520744 2 ^3B1u -108.8968390202 3 ^3B1u -108.4867754704 1 ^1B2g -108.8898846102 2 ^1B2g -108.3678632300 3 ^1B2g -108.3043372969 1 ^3B2g -108.9439819484 2 ^3B2g -108.3974813003 3 ^3B2g -108.3531866142 1 ^1B3g -108.8898846102 2 ^1B3g -108.3678632300 3 ^1B3g -108.3043372969 1 ^3B3g -108.9439819484 2 ^3B3g -108.3974813003 3 ^3B3g -108.3531866142 1 ^1Au -108.8533791501 2 ^1Au -108.8382151155 3 ^1Au -108.2000579438 1 ^3Au -108.8968389908 2 ^3Au -108.8630213808 3 ^3Au -108.3798665719 Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2655806492 Total CC3 energy: -109.2771696941 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7411830 | 20.16862 | 162670.864 | 0.93 | | ^1Ag | 2 | 0.7489667 | 20.38042 | 164379.196 | 0.41 | | ^1Ag | 3 | 0.7765465 | 21.13090 | 170432.245 | 2.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7457857 | 20.29386 | 163681.038 | 0.40 | | ^3Ag | 2 | 0.8756270 | 23.82702 | 192177.918 | 97.90 | | ^3Ag | 3 | 0.9135848 | 24.85991 | 200508.686 | 23.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5204396 | 14.16188 | 114223.299 | 80.59 | | ^1B3u | 2 | 0.7840681 | 21.33558 | 172083.058 | 11.01 | | ^1B3u | 3 | 0.8500706 | 23.13160 | 186568.934 | 1.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4330046 | 11.78265 | 95033.517 | 97.54 | | ^3B3u | 2 | 0.7070723 | 19.24042 | 155184.432 | 1.99 | | ^3B3u | 3 | 0.7672345 | 20.87751 | 168388.510 | 4.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5204396 | 14.16188 | 114223.299 | 80.59 | | ^1B2u | 2 | 0.7840681 | 21.33558 | 172083.058 | 11.01 | | ^1B2u | 3 | 0.8500706 | 23.13160 | 186568.934 | 1.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4330046 | 11.78265 | 95033.517 | 97.54 | | ^3B2u | 2 | 0.7070723 | 19.24042 | 155184.432 | 1.99 | | ^3B2u | 3 | 0.7672345 | 20.87751 | 168388.510 | 4.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7489651 | 20.38038 | 164378.848 | 0.21 | | ^1B1g | 2 | 0.8196917 | 22.30494 | 179901.522 | 0.00 | | ^1B1g | 3 | 0.8882374 | 24.17017 | 194945.564 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7175854 | 19.52649 | 157491.787 | 0.00 | | ^3B1g | 2 | 0.7457853 | 20.29385 | 163680.944 | 0.40 | | ^3B1g | 3 | 0.7981597 | 21.71903 | 175175.809 | 1.21 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4216660 | 11.47412 | 92544.999 | 96.46 | | ^1B1u | 2 | 0.6258585 | 17.03048 | 137360.059 | 96.73 | | ^1B1u | 3 | 0.8293317 | 22.56726 | 182017.258 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3183592 | 8.66299 | 69871.762 | 99.49 | | ^3B1u | 2 | 0.3665088 | 9.97321 | 80439.389 | 99.46 | | ^3B1u | 3 | 0.7701124 | 20.95582 | 169020.124 | 93.71 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3741453 | 10.18101 | 82115.408 | 93.11 | | ^1B2g | 2 | 0.8776767 | 23.88280 | 192627.764 | 60.34 | | ^1B2g | 3 | 0.9035515 | 24.58689 | 198306.627 | 56.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3203029 | 8.71589 | 70298.367 | 98.61 | | ^3B2g | 2 | 0.8294957 | 22.57173 | 182053.272 | 19.85 | | ^3B2g | 3 | 0.8583516 | 23.35694 | 188386.402 | 94.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3741453 | 10.18101 | 82115.408 | 93.11 | | ^1B3g | 2 | 0.8776767 | 23.88280 | 192627.764 | 60.34 | | ^1B3g | 3 | 0.9035515 | 24.58689 | 198306.627 | 56.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3203029 | 8.71589 | 70298.367 | 98.61 | | ^3B3g | 2 | 0.8294957 | 22.57173 | 182053.272 | 19.85 | | ^3B3g | 3 | 0.8583516 | 23.35694 | 188386.402 | 94.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4080084 | 11.10247 | 89547.499 | 97.98 | | ^1Au | 2 | 0.4216659 | 11.47411 | 92544.971 | 96.46 | | ^1Au | 3 | 0.9640709 | 26.23370 | 211589.095 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3665023 | 9.97303 | 80437.950 | 99.46 | | ^3Au | 2 | 0.3970277 | 10.80367 | 87137.502 | 98.97 | | ^3Au | 3 | 0.8048504 | 21.90109 | 176644.241 | 1.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5359866971 2 ^1Ag -108.5282029637 3 ^1Ag -108.5006232397 1 ^3Ag -108.5313840040 2 ^3Ag -108.4015426631 3 ^3Ag -108.3635848898 1 ^1B3u -108.7567300471 2 ^1B3u -108.4931015843 3 ^1B3u -108.4270990774 1 ^3B3u -108.8441651280 2 ^3B3u -108.5700973883 3 ^3B3u -108.5099351818 1 ^1B2u -108.7567300471 2 ^1B2u -108.4931015843 3 ^1B2u -108.4270990774 1 ^3B2u -108.8441651280 2 ^3B2u -108.5700973883 3 ^3B2u -108.5099351818 1 ^1B1g -108.5282045460 2 ^1B1g -108.4574780376 3 ^1B1g -108.3889323410 1 ^3B1g -108.5595843051 2 ^3B1g -108.5313844338 3 ^3B1g -108.4790099732 1 ^1B1u -108.8555036508 2 ^1B1u -108.6513112086 3 ^1B1u -108.4478380357 1 ^3B1u -108.9588105172 2 ^3B1u -108.9106608676 3 ^3B1u -108.5070573378 1 ^1B2g -108.9030243637 2 ^1B2g -108.3994930142 3 ^1B2g -108.3736182118 1 ^3B2g -108.9568667630 2 ^3B2g -108.4476739462 3 ^3B2g -108.4188180808 1 ^1B3g -108.9030243637 2 ^1B3g -108.3994930142 3 ^1B3g -108.3736182118 1 ^3B3g -108.9568667630 2 ^3B3g -108.4476739462 3 ^3B3g -108.4188180808 1 ^1Au -108.8691612618 2 ^1Au -108.8555037743 3 ^1Au -108.3130988307 1 ^3Au -108.9106674248 2 ^3Au -108.8801420193 3 ^3Au -108.4723193029 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1878.138 413.514 Date and time (Linux) : Wed Oct 9 08:32:52 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 minutes 18 seconds Total wall time used in DALTON: 6 minutes 54 seconds Date and time (Linux) : Wed Oct 9 08:32:52 2019 Host name : nazare090.cluster