************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:07:52 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 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 09:07:52 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.604210021 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 : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.954736149735 @ Nuclear repulsion: 24.500000000000 @ Electronic energy: -133.454736149735 @ Final gradient norm: 0.000000763309 Date and time (Linux) : Wed Oct 9 09:07:52 2019 Host name : nazare014.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 : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:07:52 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6753 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6710 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.2539563459757375 Iter. 1: Coupled cluster CC2 energy : -109.2538330600695247 Iter. 2: Coupled cluster CC2 energy : -109.2577181520227612 Iter. 3: Coupled cluster CC2 energy : -109.2581876737848887 Iter. 4: Coupled cluster CC2 energy : -109.2581753961628408 Iter. 5: Coupled cluster CC2 energy : -109.2581767847678123 Iter. 6: Coupled cluster CC2 energy : -109.2581769644552878 Iter. 7: Coupled cluster CC2 energy : -109.2581769639356537 CC2 energy converged to within 0.10D-07 is -109.258176963936 Final 2-norm of the CC vector function: 2.63169273D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9547361497 Total MP2 energy: -109.2539563460 Total CC2 energy: -109.2581769639 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9507416513 25.8709963587 2 1.0008410603 27.2342706257 3 1.0664786343 29.0203598706 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.307435312608249 @@ 1 2 -108.257335903607881 @@ 1 3 -108.191698329600754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9596 % Double Excitation Contribution : 6.0404 % ||T1||/||T2|| : 3.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.942709 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.055709 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.116845 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.116852 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.051391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193866 Printed all double excitations greater than 0.049155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9484 % Double Excitation Contribution : 4.0516 % ||T1||/||T2|| : 4.8663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.938452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.043484 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042130 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042128 | | 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | 0.048467 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093574 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4344 % Double Excitation Contribution : 5.5656 % ||T1||/||T2|| : 4.1192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.878600 | | 2 2 | 1 1 | 11 | | -0.269926 | | 3 3 | 1 1 | 13 | | -0.269995 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.049657 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.049654 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.094068 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.094069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047183 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8841494652 24.0589307958 2 0.9670730162 26.3153954042 3 0.9993871672 27.1947081809 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.374027498766466 @@ 1 2 -108.291103947686494 @@ 1 3 -108.258789796744935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0733 % Double Excitation Contribution (+/-): 0.2720 % / 0.6547 % ||T1||/||T2|| : 10.3400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.330292 | | 1 1 | 2 2 | 7 | | 0.321762 | | 5 5 | 1 1 | 15 | | 0.860987 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.023738 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035521 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.023738 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7589 % Double Excitation Contribution (+/-): 0.4275 % / 0.8136 % ||T1||/||T2|| : 8.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.837224 | | 1 1 | 2 2 | 7 | | 0.380722 | | 2 2 | 1 1 | 11 | | 0.244181 | | 3 3 | 1 1 | 13 | | 0.244180 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.032941 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.032942 | | 1 5 5 1 | 1 2 1 2 | 19 8 | (-) 599 | -0.022631 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040815 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4762 % Double Excitation Contribution (+/-): 0.9474 % / 1.5764 % ||T1||/||T2|| : 6.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.414542 | | 1 1 | 2 2 | 7 | | -0.666904 | | 2 2 | 1 1 | 11 | | -0.266861 | | 3 3 | 1 1 | 13 | | -0.266856 | | 5 5 | 1 1 | 15 | | 0.447263 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045434 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.054184 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045434 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.054182 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.040720 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.040719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5452337076 14.8365639017 2 1.0104403636 27.4954809555 3 1.0666208165 29.0242288452 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.712943256338164 @@ 2 2 -108.247736600324956 @@ 2 3 -108.191556147395175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5886 % Double Excitation Contribution : 6.4114 % ||T1||/||T2|| : 3.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.959364 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.057052 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.149770 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.119141 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.053267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193482 Printed all double excitations greater than 0.050642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1123 % Double Excitation Contribution : 4.8877 % ||T1||/||T2|| : 4.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.972673 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.057469 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.045326 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.070193 | | 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.050082 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087344 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1380 % Double Excitation Contribution : 1.8620 % ||T1||/||T2|| : 7.2599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.979353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.033186 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.049918 | | 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.028510 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.033064 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.031676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4402890715 11.9808750885 2 0.9858139644 26.8253625454 3 1.0251504402 27.8957625003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.817887892419662 @@ 2 2 -108.272362999514115 @@ 2 3 -108.233026523773447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6715 % Double Excitation Contribution (+/-): 0.3437 % / 0.9848 % ||T1||/||T2|| : 8.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.983731 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026977 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039273 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.039282 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.053502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5671 % Double Excitation Contribution (+/-): 0.4479 % / 0.9849 % ||T1||/||T2|| : 8.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.227371 | | 2 1 | 1 2 | 3 | | 0.939124 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.034638 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.028917 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.024140 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.029426 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.040274 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4521 % Double Excitation Contribution (+/-): 0.1276 % / 0.4203 % ||T1||/||T2|| : 13.4723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.942570 | | 2 1 | 1 2 | 3 | | -0.264804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.015597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014805 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5452337076 14.8365639017 2 1.0104403636 27.4954809555 3 1.0666208165 29.0242288452 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.712943256338164 @@ 3 2 -108.247736600324941 @@ 3 3 -108.191556147395190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5886 % Double Excitation Contribution : 6.4114 % ||T1||/||T2|| : 3.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.959364 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.053267 | | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.057052 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.119141 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.149770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193482 Printed all double excitations greater than 0.050642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1123 % Double Excitation Contribution : 4.8877 % ||T1||/||T2|| : 4.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.972673 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.070193 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.045326 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.057469 | | 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.050082 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087821 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1380 % Double Excitation Contribution : 1.8620 % ||T1||/||T2|| : 7.2599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.979353 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.033186 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.049918 | | 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.028510 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.031676 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.033064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4402890715 11.9808750885 2 0.9858139644 26.8253625454 3 1.0251504402 27.8957625003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.817887892419648 @@ 3 2 -108.272362999514101 @@ 3 3 -108.233026523773447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6715 % Double Excitation Contribution (+/-): 0.3437 % / 0.9848 % ||T1||/||T2|| : 8.6182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.983731 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026977 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.053502 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039273 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.039282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5671 % Double Excitation Contribution (+/-): 0.4479 % / 0.9849 % ||T1||/||T2|| : 8.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.227371 | | 3 1 | 1 2 | 3 | | 0.939124 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.034638 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.028917 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.029426 | | 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.024140 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.040080 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4521 % Double Excitation Contribution (+/-): 0.1276 % / 0.4203 % ||T1||/||T2|| : 13.4723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.942570 | | 3 1 | 1 2 | 3 | | -0.264804 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.015597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014805 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.672 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0745605154 29.2402790416 2 1.0777911246 29.3281883895 3 1.6198735347 44.0790011235 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.183616448529335 @@ 4 2 -108.180385839338840 @@ 4 3 -107.638303429264852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3888 % Double Excitation Contribution : 3.6112 % ||T1||/||T2|| : 5.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.694046 | | 3 2 | 1 1 | 3 | | 0.694022 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.048132 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.057618 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.042119 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.042120 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.048133 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.057620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7509 % Double Excitation Contribution : 3.2491 % ||T1||/||T2|| : 5.4569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.695375 | | 3 2 | 1 1 | 3 | | 0.695381 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.048285 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.036631 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.051587 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.036633 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.036632 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.036632 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.048285 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.051588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0508 % Double Excitation Contribution : 93.9492 % ||T1||/||T2|| : 0.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.052704 | | 2 3 | 2 1 | 6 | | 0.165688 | | 3 2 | 1 1 | 3 | | 0.052704 | | 3 2 | 2 1 | 4 | | 0.165683 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.445276 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520405 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.520860 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.444867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.049197 Printed all double excitations greater than 0.193855 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0528845140 28.6504450405 2 1.0780794059 29.3360329234 3 1.6228593616 44.1602496080 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.205292449885945 @@ 4 2 -108.180097558013827 @@ 4 3 -107.635317602308831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1483 % Double Excitation Contribution (+/-): 0.1444 % / 0.7073 % ||T1||/||T2|| : 10.7893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703948 | | 3 2 | 1 1 | 3 | | 0.703949 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.020906 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.025637 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.020907 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.025640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0000 % Double Excitation Contribution (+/-): 0.1521 % / 0.8479 % ||T1||/||T2|| : 9.9500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.703414 | | 3 2 | 1 1 | 3 | | 0.703420 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.021279 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.029238 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.021319 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.021319 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.021281 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.029240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.198998 Printed all double excitations greater than 0.020000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6038 % Double Excitation Contribution (+/-): 0.0302 % / 81.3661 % ||T1||/||T2|| : 0.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.091418 | | 2 3 | 2 1 | 6 | | 0.290979 | | 3 2 | 1 1 | 3 | | -0.091412 | | 3 2 | 2 1 | 4 | | -0.290956 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.368475 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.520211 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.520242 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.368519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.086264 Printed all double excitations greater than 0.180440 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4384270621 11.9302072350 2 0.6501514168 17.6915199964 3 0.8297049326 22.5774197015 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.819749901830662 @@ 5 2 -108.608025547165070 @@ 5 3 -108.428472031348264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1677 % Double Excitation Contribution : 1.8323 % ||T1||/||T2|| : 7.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.696032 | | 7 3 | 1 1 | 16 | | 0.696032 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032422 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.030900 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030900 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032422 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.035355 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.030134 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035355 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.030134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8965 % Double Excitation Contribution : 2.1035 % ||T1||/||T2|| : 6.8220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.673993 | | 7 3 | 1 1 | 16 | | 0.673993 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.032360 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030992 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030992 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032360 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035151 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.033631 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035151 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.033631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4329 % Double Excitation Contribution : 4.5671 % ||T1||/||T2|| : 4.5712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.970838 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.058574 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.056447 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093135 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042741 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3333134459 9.0699202399 2 0.3780180069 10.2863932248 3 0.7833111240 21.3149799524 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.924863517993231 @@ 5 2 -108.880158957006742 @@ 5 3 -108.474865839888452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6055 % Double Excitation Contribution (+/-): 0.1271 % / 0.2675 % ||T1||/||T2|| : 15.8894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695431 | | 7 3 | 1 1 | 16 | | 0.695431 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.002899 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003476 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003476 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.002899 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005162 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005300 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005162 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005300 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003870 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004751 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002729 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003154 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003108 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003092 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004740 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006658 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004330 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011609 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004548 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009938 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003317 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003178 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005273 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002841 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003023 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003870 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003154 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004330 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003422 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009938 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010141 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004751 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011609 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004548 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002729 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003108 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003092 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004740 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006658 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010710 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003356 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003178 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003317 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004018 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004808 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004018 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005273 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002841 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003023 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004808 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003652 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003917 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004634 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002867 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005217 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005217 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009064 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003041 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009064 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004463 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003362 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002889 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002644 | | 6 1 1 2 | 3 3 1 1 | 3 7 | (+) 553 | -0.002550 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.003144 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006261 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002666 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002881 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003552 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004528 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003329 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008707 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.002884 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003947 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007217 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002872 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008707 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002881 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002993 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002829 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007974 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003810 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003652 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003917 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004634 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009064 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002867 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005217 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009064 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003041 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004463 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003362 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002889 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005217 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002644 | | 7 1 1 3 | 1 3 1 1 | 1 8 | (+) 761 | -0.002550 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003144 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006261 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008707 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002881 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003947 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007217 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002872 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003552 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004528 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002884 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003329 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008707 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002666 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002881 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007974 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002993 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002829 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003810 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003154 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003154 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003422 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003356 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010141 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.002512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5848 % Double Excitation Contribution (+/-): 0.1032 % / 0.3120 % ||T1||/||T2|| : 15.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.697886 | | 7 3 | 1 1 | 16 | | 0.697886 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003524 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003524 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004958 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005525 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004958 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005525 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003946 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011955 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003028 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002870 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003438 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003181 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003209 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004988 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006620 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.002771 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.004412 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011806 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.004598 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.003397 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003400 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.012584 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003817 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004978 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003147 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003053 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003946 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003438 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.002771 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004412 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009460 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.003397 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.005840 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011955 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011806 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004598 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.002617 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003028 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002870 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003181 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003209 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004988 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006620 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.012584 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003449 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003817 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003400 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.002617 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.003994 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004635 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003994 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004978 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003147 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003053 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004635 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003707 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003986 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004700 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002986 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005047 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009113 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003142 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004055 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004672 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003500 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002914 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.002631 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003140 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006369 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002680 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002715 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003901 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003380 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004944 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.002621 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003533 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003794 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.008417 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004554 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002747 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003912 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008127 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003221 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002929 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.003063 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002843 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003914 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003760 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002687 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003707 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003986 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004700 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004055 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002986 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005047 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009113 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003142 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004672 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003500 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002914 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002631 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004554 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003140 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006369 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003901 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.002621 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008417 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002929 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003914 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002687 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003912 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008127 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003221 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003380 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004944 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002747 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003533 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002680 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002715 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003794 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003063 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002843 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003760 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004511 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004808 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002782 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004156 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004652 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004511 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004808 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002782 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009460 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003449 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005840 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004156 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.002577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7014 % Double Excitation Contribution (+/-): 0.4205 % / 0.8781 % ||T1||/||T2|| : 8.7181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.975748 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043293 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043293 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.030453 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.030453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022791 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3778373907 10.2814784068 2 0.9161801060 24.9305288688 3 1.1113327842 30.2409033750 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.880339573250012 @@ 6 2 -108.341996857974081 @@ 6 3 -108.146844179773623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8395 % Double Excitation Contribution : 4.1605 % ||T1||/||T2|| : 4.7995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.970520 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.058047 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114332 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.091459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1228 % Double Excitation Contribution : 2.8772 % ||T1||/||T2|| : 5.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.047465 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.042084 | | 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.034888 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.038746 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.039335 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.038028 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.057649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8604 % Double Excitation Contribution : 8.1396 % ||T1||/||T2|| : 3.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.747467 | | 6 1 | 1 1 | 1 | | 0.567255 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.154293 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070007 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.076632 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.096192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057060 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245037737 8.8301968643 2 0.8838579725 24.0509988776 3 1.0950247924 29.7971403466 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.933673190216652 @@ 6 2 -108.374318991405616 @@ 6 3 -108.163152171491276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.3067 % / 0.7208 % ||T1||/||T2|| : 9.8145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.985659 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032700 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.044328 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1914 % / 0.5579 % ||T1||/||T2|| : 11.5095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.968237 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.019144 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.018240 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.021342 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.017814 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.018374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4451 % Double Excitation Contribution (+/-): 0.2929 % / 1.2620 % ||T1||/||T2|| : 7.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.293877 | | 6 1 | 1 1 | 1 | | 0.881982 | | 6 1 | 2 2 | 5 | | -0.203454 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | -0.031666 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046089 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.040763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024939 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3778373907 10.2814784068 2 0.9161801060 24.9305288688 3 1.1113327842 30.2409033750 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.880339573250012 @@ 7 2 -108.341996857974095 @@ 7 3 -108.146844179773623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8395 % Double Excitation Contribution : 4.1605 % ||T1||/||T2|| : 4.7995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.970520 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.058047 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.091459 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195795 Printed all double excitations greater than 0.040795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1228 % Double Excitation Contribution : 2.8772 % ||T1||/||T2|| : 5.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.042084 | | 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.034888 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.047465 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.038746 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.038028 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.039335 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.057649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8604 % Double Excitation Contribution : 8.1396 % ||T1||/||T2|| : 3.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.747467 | | 7 1 | 1 1 | 1 | | 0.567255 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.096192 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.076632 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070007 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.154293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191688 Printed all double excitations greater than 0.057060 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245037737 8.8301968643 2 0.8838579725 24.0509988776 3 1.0950247924 29.7971403466 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.933673190216652 @@ 7 2 -108.374318991405616 @@ 7 3 -108.163152171491276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.3067 % / 0.7208 % ||T1||/||T2|| : 9.8145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.985659 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032609 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.044328 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2508 % Double Excitation Contribution (+/-): 0.1914 % / 0.5579 % ||T1||/||T2|| : 11.5095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.968237 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.019144 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.018240 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.018374 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.017814 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.021342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4451 % Double Excitation Contribution (+/-): 0.2929 % / 1.2620 % ||T1||/||T2|| : 7.9571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.293877 | | 7 1 | 1 1 | 1 | | 0.881982 | | 7 1 | 2 2 | 5 | | -0.203454 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046089 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | -0.031666 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.040763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024939 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4186024669 11.3907525575 2 0.4384269484 11.9302041421 3 1.2594930882 34.2725503339 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.839574497054841 @@ 8 2 -108.819750015492403 @@ 8 3 -107.998683875696756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5513 % Double Excitation Contribution : 1.4487 % ||T1||/||T2|| : 8.2479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696216 | | 7 2 | 1 1 | 3 | | -0.696210 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.004947 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.004947 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006999 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006999 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009807 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011130 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009806 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011130 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009676 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005071 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015717 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.016383 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013062 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020551 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009375 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.012658 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007228 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.011933 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008017 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008017 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.012657 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007228 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009675 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005071 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013060 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020552 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015719 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.016382 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009376 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.011934 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009283 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008033 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009282 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008033 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007542 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008154 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005022 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009714 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019019 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005390 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.010892 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.019019 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009781 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006009 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.010892 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005138 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.007842 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.005129 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005841 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005364 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009088 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009088 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007842 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.005129 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.017888 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017888 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005841 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007744 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005364 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007542 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008154 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005023 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009713 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005390 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.010892 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.010892 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.019019 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019019 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009779 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006009 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005138 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007841 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.005128 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005841 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.005129 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005364 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009088 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009088 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.007841 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017887 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005841 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005364 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.017887 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007744 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.009157 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006290 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016901 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005071 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009376 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006571 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013470 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010220 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006319 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006255 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009676 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009084 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011093 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006427 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005797 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016177 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006923 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.005000 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009675 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.009159 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005071 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009376 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006428 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006923 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009085 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005796 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011092 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006293 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006571 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013470 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006318 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006254 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016901 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016177 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.005001 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.004814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1676 % Double Excitation Contribution : 1.8324 % ||T1||/||T2|| : 7.3194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.696031 | | 7 2 | 1 1 | 3 | | 0.696032 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035360 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.030133 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035360 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.030133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7731 % Double Excitation Contribution : 5.2269 % ||T1||/||T2|| : 4.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.684005 | | 7 2 | 2 1 | 4 | | 0.684163 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.063009 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.075336 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.075349 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.062996 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.048927 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.057739 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.057731 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.048919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.194703 Printed all double excitations greater than 0.045725 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3780184329 10.2864048148 2 0.4155229762 11.3069553526 3 1.2443544423 33.8606068235 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.880158531084163 @@ 8 2 -108.842653987766766 @@ 8 3 -108.013822521608674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5848 % Double Excitation Contribution (+/-): 0.1032 % / 0.3120 % ||T1||/||T2|| : 15.4878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697878 | | 7 2 | 1 1 | 3 | | 0.697894 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003524 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003524 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004958 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005525 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004957 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005525 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003439 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.007015 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007520 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008188 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009033 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004443 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003343 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006153 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003874 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003449 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003874 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004443 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003343 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003440 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009459 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008190 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005840 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009033 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.007013 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007520 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006154 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004635 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003994 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004634 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003994 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003707 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003986 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004699 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009113 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002985 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004055 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003142 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004670 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003500 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002914 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005047 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.002631 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | -0.003140 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.006370 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002680 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002929 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003915 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.002687 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004554 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003901 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003379 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004943 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.002621 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.003534 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004157 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002747 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003911 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.008128 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003220 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008416 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002714 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003062 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002843 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003760 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003793 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003707 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003986 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004700 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002985 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005047 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004055 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003142 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009114 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004668 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003500 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002914 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.002631 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | -0.003139 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.006370 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003901 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.002621 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002714 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003793 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004554 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003912 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.008127 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003220 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003379 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004943 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002747 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.003533 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008417 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002680 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002929 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.002687 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003915 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004156 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003063 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002843 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003760 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.002770 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.004411 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003027 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008322 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003945 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002781 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004653 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003180 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003209 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004988 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006620 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004977 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003147 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003054 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004511 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004808 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005435 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003954 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.002969 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002870 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006245 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003403 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003945 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004510 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004808 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.002771 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.004412 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002781 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004652 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009459 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.002971 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005840 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003403 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005437 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002870 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003953 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003028 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003180 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003209 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004987 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006619 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003146 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003053 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008322 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003449 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006245 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.002577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4316 % Double Excitation Contribution (+/-): 0.1282 % / 0.4402 % ||T1||/||T2|| : 13.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699260 | | 7 2 | 1 1 | 3 | | -0.699224 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017333 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.2029 % / 1.0670 % ||T1||/||T2|| : 8.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.695380 | | 7 2 | 2 1 | 4 | | 0.695366 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.026315 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.032469 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.032466 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.026317 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.023029 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.023034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022537 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2581769639356537 Iter. 1: Coupled cluster CCSD energy : -109.2500173123256104 Iter. 2: Coupled cluster CCSD energy : -109.2573160772010681 Iter. 3: Coupled cluster CCSD energy : -109.2586795721078943 Iter. 4: Coupled cluster CCSD energy : -109.2590975236246464 Iter. 5: Coupled cluster CCSD energy : -109.2591538894734668 Iter. 6: Coupled cluster CCSD energy : -109.2591582362304905 Iter. 7: Coupled cluster CCSD energy : -109.2591597517072302 Iter. 8: Coupled cluster CCSD energy : -109.2591596958755531 Iter. 9: Coupled cluster CCSD energy : -109.2591596718010436 Iter. 10: Coupled cluster CCSD energy : -109.2591596579708124 Iter. 11: Coupled cluster CCSD energy : -109.2591596574296773 CCSD energy converged to within 0.10D-07 is -109.259159657430 Final 2-norm of the CC vector function: 9.75985364D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2581769639 Total CCSD energy: -109.2591596574 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8112477664 22.0751746602 2 0.8564024264 23.3038954638 3 0.9496928877 25.8424580499 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.447911891057061 @@ 1 2 -108.402757231005012 @@ 1 3 -108.309466769683681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8989 % Double Excitation Contribution : 98.1011 % ||T1||/||T2|| : 0.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.030144 | | 2 2 | 1 1 | 11 | | 0.069407 | | 3 3 | 1 1 | 13 | | 0.069405 | | 5 5 | 1 1 | 15 | | -0.081065 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373050 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373047 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.769389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.027560 Printed all double excitations greater than 0.198092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2743 % Double Excitation Contribution : 92.7257 % ||T1||/||T2|| : 0.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.094989 | | 5 5 | 1 1 | 15 | | -0.245691 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.282249 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.282240 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.589976 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.589963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.053942 Printed all double excitations greater than 0.192588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2980 % Double Excitation Contribution : 11.7020 % ||T1||/||T2|| : 2.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.198572 | | 3 3 | 1 1 | 13 | | -0.198599 | | 5 5 | 1 1 | 15 | | 0.878665 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.116625 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.116627 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.090339 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.086361 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.090341 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.086363 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.092804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.187934 Printed all double excitations greater than 0.068417 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8129657482 22.1219233240 2 0.8787752375 23.9126906208 3 0.9624845444 26.1905367339 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.446193909223950 @@ 1 2 -108.380384419965807 @@ 1 3 -108.296675113026438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6860 % Double Excitation Contribution (+/-): 0.0624 % / 99.2516 % ||T1||/||T2|| : 0.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.057061 | | 3 3 | 1 1 | 13 | | 0.057056 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.967487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.016565 Printed all double excitations greater than 0.199313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.1613 % / 1.3596 % ||T1||/||T2|| : 8.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.346652 | | 1 1 | 2 2 | 7 | | 0.350700 | | 5 5 | 1 1 | 15 | | 0.840417 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040589 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040589 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.043856 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.043854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3784 % Double Excitation Contribution (+/-): 1.6686 % / 0.9529 % ||T1||/||T2|| : 6.0947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.743540 | | 1 1 | 2 2 | 7 | | 0.408519 | | 2 2 | 1 1 | 11 | | 0.344399 | | 3 3 | 1 1 | 13 | | 0.344404 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.112749 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037422 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.032382 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5274884596 14.3536911409 2 0.8732187234 23.7614901817 3 0.9373034242 25.5053235975 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.731671197815686 @@ 2 2 -108.385940934031751 @@ 2 3 -108.321856233220387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2850 % Double Excitation Contribution : 13.7150 % ||T1||/||T2|| : 2.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.920552 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.262786 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.144453 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.116496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.185779 Printed all double excitations greater than 0.074068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6550 % Double Excitation Contribution : 91.3450 % ||T1||/||T2|| : 0.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.135005 | | 6 5 | 1 1 | 11 | | 0.255060 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.597100 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.672388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.058839 Printed all double excitations greater than 0.191149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7751 % Double Excitation Contribution : 96.2249 % ||T1||/||T2|| : 0.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.070768 | | 2 1 | 1 2 | 3 | | -0.159965 | | 6 5 | 1 1 | 11 | | 0.076369 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.426135 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.201097 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.810943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.038859 Printed all double excitations greater than 0.196189 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4341873883 11.8148398435 2 0.7913999709 21.5350886710 3 0.8659807065 23.5645337223 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.824972269081798 @@ 2 2 -108.467759686564222 @@ 2 3 -108.393178950956184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1209 % Double Excitation Contribution (+/-): 0.2314 % / 1.6477 % ||T1||/||T2|| : 7.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980505 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.028606 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.042495 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034947 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077504 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.038842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4511 % Double Excitation Contribution (+/-): 16.9769 % / 79.5719 % ||T1||/||T2|| : 0.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.163092 | | 2 1 | 2 2 | 4 | | 0.043775 | | 6 5 | 1 1 | 11 | | -0.045584 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.577076 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.399234 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.636595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.037154 Printed all double excitations greater than 0.196519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1704 % Double Excitation Contribution (+/-): 37.8501 % / 58.9795 % ||T1||/||T2|| : 0.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.037577 | | 6 5 | 1 1 | 11 | | 0.168848 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.596668 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.571013 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.471129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.035611 Printed all double excitations greater than 0.196804 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5274884596 14.3536911409 2 0.8732187234 23.7614901817 3 0.9373034242 25.5053235975 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.731671197815686 @@ 3 2 -108.385940934031765 @@ 3 3 -108.321856233220387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2850 % Double Excitation Contribution : 13.7150 % ||T1||/||T2|| : 2.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.920552 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.144453 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.262786 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.116496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.185779 Printed all double excitations greater than 0.074068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6550 % Double Excitation Contribution : 91.3450 % ||T1||/||T2|| : 0.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.135005 | | 7 5 | 1 1 | 11 | | 0.255060 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.597100 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.672388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.058839 Printed all double excitations greater than 0.191149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7751 % Double Excitation Contribution : 96.2249 % ||T1||/||T2|| : 0.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.070768 | | 3 1 | 1 2 | 3 | | -0.159965 | | 7 5 | 1 1 | 11 | | 0.076369 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.201097 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.426135 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.810943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.038859 Printed all double excitations greater than 0.196189 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4341873883 11.8148398435 2 0.7913999709 21.5350886710 3 0.8659807065 23.5645337223 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.824972269081798 @@ 3 2 -108.467759686564222 @@ 3 3 -108.393178950956184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1209 % Double Excitation Contribution (+/-): 0.2314 % / 1.6477 % ||T1||/||T2|| : 7.2261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980505 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.028606 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077504 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.042495 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034947 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.038842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4511 % Double Excitation Contribution (+/-): 16.9769 % / 79.5719 % ||T1||/||T2|| : 0.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.163092 | | 3 1 | 2 2 | 4 | | 0.043775 | | 7 5 | 1 1 | 11 | | -0.045584 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.577076 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.399234 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.636595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.037154 Printed all double excitations greater than 0.196519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1704 % Double Excitation Contribution (+/-): 37.8501 % / 58.9795 % ||T1||/||T2|| : 0.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.037577 | | 7 5 | 1 1 | 11 | | 0.168848 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.571013 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.596668 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.471129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.035611 Printed all double excitations greater than 0.196804 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8364303256 22.7604269557 2 0.8842108642 24.0606015474 3 0.9623041051 26.1856267294 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.422729331794912 @@ 4 2 -108.374948793265943 @@ 4 3 -108.296855552378446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2960 % Double Excitation Contribution : 99.7040 % ||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 2 | 2 | | 0.047811 | | 8 5 | 1 1 | 7 | | -0.024858 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.414948 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.887690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.010880 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0606 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.488148 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.488154 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.488146 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488152 | +=============================================================================+ 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 : 26.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7331 % Double Excitation Contribution : 80.2669 % ||T1||/||T2|| : 0.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.309326 | | 3 2 | 1 1 | 3 | | -0.309326 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.582026 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.582026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.088844 Printed all double excitations greater than 0.179184 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8070835398 21.9618602909 2 0.8129660884 22.1219325822 3 0.8708534290 23.6971272471 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.452076117634391 @@ 4 2 -108.446193568990168 @@ 4 3 -108.388306228430025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0005 % Double Excitation Contribution (+/-): 0.5887 % / 99.4108 % ||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 | 6 | | -0.001525 | | 3 2 | 2 1 | 4 | | 0.001525 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.407097 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.888047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.000434 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6863 % Double Excitation Contribution (+/-): 0.0624 % / 99.2513 % ||T1||/||T2|| : 0.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.057071 | | 3 2 | 1 1 | 3 | | -0.057071 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.467183 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500303 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500303 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.467183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.016568 Printed all double excitations greater than 0.199313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7940 % Double Excitation Contribution (+/-): 0.1774 % / 97.0286 % ||T1||/||T2|| : 0.1695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.114764 | | 3 2 | 1 1 | 3 | | -0.114764 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.440021 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.513507 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.513507 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.440021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.033431 Printed all double excitations greater than 0.197186 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4273615795 11.6291001357 2 0.6520830979 17.7440837135 3 0.8324240779 22.6514114099 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.831798077952300 @@ 5 2 -108.607076559539578 @@ 5 3 -108.426735579509725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7865 % Double Excitation Contribution : 3.2135 % ||T1||/||T2|| : 5.4880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.690725 | | 7 3 | 1 1 | 16 | | 0.690725 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038234 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039113 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039113 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038234 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.063718 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.043296 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063718 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0653 % Double Excitation Contribution : 2.9347 % ||T1||/||T2|| : 5.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.668405 | | 7 3 | 1 1 | 16 | | 0.668405 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052852 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047173 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.052852 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9995 % Double Excitation Contribution : 6.0005 % ||T1||/||T2|| : 3.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.961152 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.077352 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.055499 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089322 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089322 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052022 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.050657 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.052022 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.050657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193907 Printed all double excitations greater than 0.048992 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3188026768 8.6750621269 2 0.3687625455 10.0345393086 3 0.7785153821 21.1844811747 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.940356980580546 @@ 5 2 -108.890397111901194 @@ 5 3 -108.480644275365293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5132 % Double Excitation Contribution (+/-): 0.1287 % / 0.3581 % ||T1||/||T2|| : 14.2971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694846 | | 7 3 | 1 1 | 16 | | 0.694846 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003411 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003785 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003785 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003411 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005377 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005447 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005377 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005447 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003714 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003013 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003140 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003042 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003195 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005500 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008043 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004378 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002799 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009556 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007419 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002835 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006151 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003734 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003385 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003714 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003140 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004378 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002799 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003790 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007419 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010410 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009556 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003013 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003042 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003195 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005500 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008043 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010707 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003104 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002835 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004350 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005416 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004350 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006151 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003734 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003385 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005416 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004039 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004546 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005452 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003224 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007090 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003213 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007090 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010881 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003610 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010881 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005455 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003093 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003343 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004017 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002995 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003538 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003877 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003186 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006144 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003236 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004095 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005492 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004880 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010864 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003204 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011968 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003448 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004212 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010864 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003236 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007970 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005081 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004039 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004546 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005452 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010881 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003224 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003877 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007090 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003213 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010881 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003610 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005455 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003093 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003343 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004017 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007090 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003538 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002995 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003186 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006144 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010864 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003236 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011968 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003448 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004212 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004095 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005492 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003204 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004880 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010864 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003236 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007970 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005081 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003140 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003140 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003790 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003104 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010410 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.002791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4782 % Double Excitation Contribution (+/-): 0.0846 % / 0.4373 % ||T1||/||T2|| : 13.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.697247 | | 7 3 | 1 1 | 16 | | 0.697247 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.003066 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.004069 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.004069 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003066 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005232 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005523 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005232 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005523 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004194 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013743 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003270 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003673 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002946 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003401 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003192 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003044 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005306 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008009 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005028 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.009291 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.006206 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014010 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003918 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005792 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003987 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003480 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004194 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003401 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005028 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005741 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.006206 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003782 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013743 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009291 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002935 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003270 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003673 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002946 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003192 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003044 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005306 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008009 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.002944 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014010 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003918 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002935 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004212 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005273 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004212 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005792 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003987 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003480 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005273 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004156 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004630 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005427 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003219 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006989 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003234 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011103 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003672 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004136 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005373 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003272 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003666 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004095 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.002979 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003458 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004041 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003139 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006011 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003092 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004627 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003703 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005760 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003219 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005027 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003784 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010658 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005547 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002961 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003005 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012544 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003472 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004291 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003441 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004151 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.004999 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004156 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004630 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005427 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004136 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003219 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004041 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006989 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003234 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011103 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003672 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005373 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003272 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003666 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003458 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002979 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003139 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005547 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006011 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004627 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003219 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010658 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003441 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004151 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003005 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012544 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003472 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004291 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003703 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005760 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002961 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005027 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003092 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003784 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004999 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004704 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006434 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003141 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004045 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004077 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004151 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006798 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003416 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004704 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006434 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003141 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004045 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005741 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004077 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003782 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004151 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006798 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.002944 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.002890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4688 % Double Excitation Contribution (+/-): 0.2632 % / 2.2680 % ||T1||/||T2|| : 6.2055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.965976 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.042999 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.042999 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.071883 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.071883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031819 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3757168082 10.2237744220 2 0.8974757184 24.4215565917 3 0.9607793181 26.1441351649 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.883442849234044 @@ 6 2 -108.361683939059432 @@ 6 3 -108.298380339363476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2531 % Double Excitation Contribution : 5.7469 % ||T1||/||T2|| : 4.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.962395 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054216 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.151652 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094534 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9223 % Double Excitation Contribution : 9.0777 % ||T1||/||T2|| : 3.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.932865 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.176259 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.076576 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.100022 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.060259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2589 % Double Excitation Contribution : 59.7411 % ||T1||/||T2|| : 0.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.257861 | | 6 1 | 1 1 | 1 | | 0.545745 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.547128 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.177283 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.457801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.126900 Printed all double excitations greater than 0.154585 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3216594720 8.7527994766 2 0.8677733736 23.6133146749 3 0.9115294607 24.8039783738 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.937500185459328 @@ 6 2 -108.391386283877651 @@ 6 3 -108.347630196728502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.2286 % / 0.9678 % ||T1||/||T2|| : 9.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.984220 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032542 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054353 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029683 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6887 % Double Excitation Contribution (+/-): 0.2578 % / 2.0534 % ||T1||/||T2|| : 6.5013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.962133 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.083627 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.061124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4939 % Double Excitation Contribution (+/-): 11.0988 % / 62.4072 % ||T1||/||T2|| : 0.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.147618 | | 5 2 | 1 1 | 7 | | -0.154795 | | 6 1 | 1 1 | 1 | | 0.452849 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.449096 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.321893 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.605318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.102944 Printed all double excitations greater than 0.171471 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3757168082 10.2237744220 2 0.8974757184 24.4215565917 3 0.9607793181 26.1441351649 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.883442849234044 @@ 7 2 -108.361683939059432 @@ 7 3 -108.298380339363476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2531 % Double Excitation Contribution : 5.7469 % ||T1||/||T2|| : 4.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.962395 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054216 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094534 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.151652 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9223 % Double Excitation Contribution : 9.0777 % ||T1||/||T2|| : 3.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.932865 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.176259 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.076576 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065074 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.100022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.060259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2589 % Double Excitation Contribution : 59.7411 % ||T1||/||T2|| : 0.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.257861 | | 7 1 | 1 1 | 1 | | 0.545745 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.177283 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.547128 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.457801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.126900 Printed all double excitations greater than 0.154585 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3216594720 8.7527994766 2 0.8677733736 23.6133146749 3 0.9115294607 24.8039783738 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.937500185459328 @@ 7 2 -108.391386283877651 @@ 7 3 -108.347630196728502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.2286 % / 0.9678 % ||T1||/||T2|| : 9.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.984220 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029683 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054353 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032542 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6887 % Double Excitation Contribution (+/-): 0.2578 % / 2.0534 % ||T1||/||T2|| : 6.5013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.962133 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.083627 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.061124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4939 % Double Excitation Contribution (+/-): 11.0988 % / 62.4072 % ||T1||/||T2|| : 0.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.147618 | | 5 3 | 1 1 | 8 | | -0.154795 | | 7 1 | 1 1 | 1 | | 0.452849 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.321893 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.449096 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.605318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.102944 Printed all double excitations greater than 0.171471 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121734432 11.2158099235 2 0.4273613213 11.6290931094 3 1.0648442573 28.9758862094 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.846986214251331 @@ 8 2 -108.831798336166543 @@ 8 3 -108.194315400119208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9956 % Double Excitation Contribution : 2.0044 % ||T1||/||T2|| : 6.9921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693970 | | 7 2 | 1 1 | 3 | | -0.693970 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007563 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007563 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009978 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010647 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009978 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010647 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012453 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008166 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018526 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015574 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.014252 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021568 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013729 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015396 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006620 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013815 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007598 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007598 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015396 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006620 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012453 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008166 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.014252 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021568 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018526 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015574 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013729 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013815 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.010112 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008132 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.010112 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008132 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008181 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009498 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010549 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021624 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006355 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014042 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021624 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010323 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006618 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008191 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014042 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006596 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005712 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009425 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006382 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006527 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011140 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011140 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009425 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006382 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021906 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021906 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006527 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010570 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008181 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009498 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010549 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006355 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014042 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014042 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021624 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021624 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010323 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006618 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008191 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006596 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005712 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009425 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006382 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006527 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006382 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011140 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011140 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009425 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021906 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006527 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021906 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010570 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.010648 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007089 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006834 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020436 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008166 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013729 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.005993 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015778 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011591 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007485 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007020 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012453 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018295 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005876 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018855 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.012301 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012453 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.010648 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008166 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013729 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.012301 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005876 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018295 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007089 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006834 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.005993 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015778 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007485 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007020 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020436 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018855 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.005663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7864 % Double Excitation Contribution : 3.2136 % ||T1||/||T2|| : 5.4880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690727 | | 7 2 | 1 1 | 3 | | 0.690726 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.063723 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043295 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.063723 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||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 | 6 | | 0.009789 | | 6 3 | 2 1 | 7 | | -0.003594 | | 7 2 | 1 1 | 3 | | -0.009789 | | 7 2 | 2 1 | 4 | | 0.003594 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683842 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.002950 Printed all double excitations greater than 0.199978 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3687623505 10.0345340010 2 0.4026010461 10.9553317483 3 0.8847206622 24.0744738563 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.890397306954426 @@ 8 2 -108.856558611345378 @@ 8 3 -108.374438995277046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4782 % Double Excitation Contribution (+/-): 0.0846 % / 0.4373 % ||T1||/||T2|| : 13.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697245 | | 7 2 | 1 1 | 3 | | 0.697248 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003067 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003067 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004069 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004069 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005231 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005523 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005231 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005523 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003401 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006078 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006841 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009419 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008732 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004241 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003030 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007382 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003652 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003652 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004241 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003030 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003401 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005743 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009419 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003782 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008732 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006078 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006841 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.002943 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007382 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005273 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004213 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005273 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004213 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004156 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004630 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005428 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011104 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003219 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004042 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003234 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004136 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003672 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005369 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003271 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003666 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004097 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006989 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003456 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002980 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003140 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.006011 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003441 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004151 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005548 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004627 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003704 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005758 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003220 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005027 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004150 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002962 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003007 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012541 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003471 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004290 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010658 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003092 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004999 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003783 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004156 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004630 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005428 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003219 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003234 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006989 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004136 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003672 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011104 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005369 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003270 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003666 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004097 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002980 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003456 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004041 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003139 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.006011 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004627 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003220 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003092 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003783 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005548 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003007 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012541 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003471 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004290 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003704 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005758 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002962 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005027 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010659 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003441 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004151 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004150 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004998 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005023 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003260 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003673 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010043 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004194 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003142 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004046 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006799 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003192 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003046 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005306 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008011 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005796 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003987 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003481 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004704 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006435 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003950 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006332 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002946 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006354 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005583 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004194 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004704 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006435 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005022 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003142 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004046 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005743 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003781 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005583 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003949 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002946 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006332 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003260 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003673 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003192 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003046 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005306 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008011 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003987 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003481 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.002943 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010043 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006354 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.002889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0900 % Double Excitation Contribution (+/-): 0.1069 % / 0.8031 % ||T1||/||T2|| : 10.4352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697651 | | 7 2 | 1 1 | 3 | | -0.697651 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.032209 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021931 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.032209 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4755 % Double Excitation Contribution (+/-): 0.3657 % / 98.1588 % ||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 1 | 9 | | -0.071406 | | 8 1 | 1 2 | 2 | | 0.098115 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689165 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.024294 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 : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2591596574296773 Iter. 1: Coupled cluster CC3 energy : -109.2711049962400409 Iter. 2: Coupled cluster CC3 energy : -109.2702344811735884 Iter. 3: Coupled cluster CC3 energy : -109.2706146246239172 Iter. 4: Coupled cluster CC3 energy : -109.2706340260463236 Iter. 5: Coupled cluster CC3 energy : -109.2706367929079789 Iter. 6: Coupled cluster CC3 energy : -109.2706392333584944 Iter. 7: Coupled cluster CC3 energy : -109.2706399747899866 Iter. 8: Coupled cluster CC3 energy : -109.2706401507826257 Iter. 9: Coupled cluster CC3 energy : -109.2706401620617100 Iter. 10: Coupled cluster CC3 energy : -109.2706401656329831 CC3 energy converged to within 0.10D-07 is -109.270640165633 Final 2-norm of the CC vector function: 8.34110157D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2591596574 Total CC3 energy: -109.2706401656 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.949693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7366820324 20.0461378243 2 0.7429966541 20.2179674201 3 0.7718273089 21.0024894460 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.533958133229518 @@ 1 2 -108.527643511582880 @@ 1 3 -108.498812856740741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8965 % Double Excitation Contribution : 99.1035 % ||T1||/||T2|| : 0.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.030743 | | 2 2 | 1 1 | 11 | | 0.052269 | | 2 2 | 2 1 | 12 | | -0.020649 | | 3 3 | 1 1 | 13 | | 0.052269 | | 3 3 | 2 1 | 14 | | -0.020649 | | 5 5 | 1 1 | 15 | | -0.039562 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368815 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368815 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.778593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.018937 Printed all double excitations greater than 0.199101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4029 % Double Excitation Contribution : 99.5971 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.056907 | | 5 5 | 4 1 | 18 | | -0.026777 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.247053 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.247057 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.633868 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.633868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.012695 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9375 % Double Excitation Contribution : 98.0625 % ||T1||/||T2|| : 0.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.061386 | | 5 5 | 1 1 | 15 | | -0.119196 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.249469 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.249471 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.619724 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.619726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.027839 Printed all double excitations greater than 0.198053 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= 0.771827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740730 20.156297 2 0.748585 20.370042 3 0.776950 21.141875 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= 0.776950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740626 20.153457 2 0.748434 20.365936 3 0.776811 21.138096 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= 0.776811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740629 20.153533 2 0.748438 20.366043 3 0.776814 21.138194 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 -108.493825815422596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9269 % Double Excitation Contribution : 99.0731 % ||T1||/||T2|| : 0.0967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.030391 | | 2 2 | 1 1 | 11 | | 0.052951 | | 2 2 | 2 1 | 12 | | -0.020776 | | 3 3 | 1 1 | 13 | | 0.052951 | | 3 3 | 2 1 | 14 | | -0.020776 | | 5 5 | 1 1 | 15 | | -0.041465 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368862 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368862 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.019255 Printed all double excitations greater than 0.199071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4115 % Double Excitation Contribution : 99.5885 % ||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 2 | 8 | | 0.057324 | | 5 5 | 4 1 | 18 | | -0.027397 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251681 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.251681 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.632116 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.632116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.012829 Printed all double excitations greater than 0.199588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0999 % Double Excitation Contribution : 97.9001 % ||T1||/||T2|| : 0.1465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.063839 | | 5 5 | 1 1 | 15 | | -0.124326 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.253763 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.253763 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.618908 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.618908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.028982 Printed all double excitations greater than 0.197889 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= 0.748438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741228 20.169833 2 0.749267 20.388605 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= 0.749267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741211 20.169389 2 0.749244 20.387974 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 -108.521395878676429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9316 % Double Excitation Contribution : 99.0684 % ||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 2 | 7 | | -0.030381 | | 2 2 | 1 1 | 11 | | 0.053051 | | 2 2 | 2 1 | 12 | | -0.020786 | | 3 3 | 1 1 | 13 | | 0.053051 | | 3 3 | 2 1 | 14 | | -0.020786 | | 5 5 | 1 1 | 15 | | -0.041726 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368816 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368816 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.019303 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4127 % Double Excitation Contribution : 99.5873 % ||T1||/||T2|| : 0.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.057384 | | 5 5 | 4 1 | 18 | | -0.027479 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.252276 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.252276 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.631872 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.631871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.012848 Printed all double excitations greater than 0.199587 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741380 20.173970 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741376 20.173880 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 -108.529263679295781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9318 % Double Excitation Contribution : 99.0682 % ||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 2 | 7 | | -0.030381 | | 2 2 | 1 1 | 11 | | 0.053059 | | 2 2 | 2 1 | 12 | | -0.020791 | | 3 3 | 1 1 | 13 | | 0.053059 | | 3 3 | 2 1 | 14 | | -0.020791 | | 5 5 | 1 1 | 15 | | -0.041733 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368833 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368833 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.019306 Printed all double excitations greater than 0.199066 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.962485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7413348685 20.1727479355 2 0.8755062530 23.8237370299 3 0.9124763671 24.8297450081 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.529305297114490 @@ 1 2 -108.395133912584285 @@ 1 3 -108.358163798518078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3828 % Double Excitation Contribution (+/-): 0.0613 % / 99.5559 % ||T1||/||T2|| : 0.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.042045 | | 3 3 | 1 1 | 13 | | 0.042045 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.012374 Printed all double excitations greater than 0.199617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8622 % Double Excitation Contribution (+/-): 0.2790 % / 1.8589 % ||T1||/||T2|| : 6.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.347964 | | 1 1 | 2 2 | 7 | | 0.349944 | | 5 5 | 1 1 | 15 | | 0.834856 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049583 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049583 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.033077 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055977 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0281 % Double Excitation Contribution (+/-): 74.4100 % / 2.5619 % ||T1||/||T2|| : 0.5470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.146011 | | 2 2 | 1 1 | 11 | | -0.291386 | | 3 3 | 1 1 | 13 | | -0.291390 | | 5 5 | 1 1 | 15 | | 0.167135 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.844142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.095975 Printed all double excitations greater than 0.175467 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= 0.912476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742454 20.203214 2 0.875591 23.826037 3 0.913803 24.865832 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= 0.913803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.742425 20.202419 2 0.875591 23.826037 3 0.913778 24.865174 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.356861795846513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3854 % Double Excitation Contribution (+/-): 0.0612 % / 99.5534 % ||T1||/||T2|| : 0.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.042196 | | 3 3 | 1 1 | 13 | | 0.042196 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.012415 Printed all double excitations greater than 0.199614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8811 % Double Excitation Contribution (+/-): 0.2703 % / 1.8486 % ||T1||/||T2|| : 6.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.347928 | | 1 1 | 2 2 | 7 | | 0.349912 | | 5 5 | 1 1 | 15 | | 0.835076 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049397 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049397 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.031804 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055751 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7964 % Double Excitation Contribution (+/-): 73.6661 % / 2.5375 % ||T1||/||T2|| : 0.5588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.147912 | | 2 2 | 1 1 | 11 | | -0.298409 | | 3 3 | 1 1 | 13 | | -0.298412 | | 5 5 | 1 1 | 15 | | 0.163725 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.839815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.097563 Printed all double excitations greater than 0.174589 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= 0.875591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743260 20.225130 2 0.875655 23.827793 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.394984862631787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3882 % Double Excitation Contribution (+/-): 0.0612 % / 99.5506 % ||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 | 11 | | -0.042360 | | 3 3 | 1 1 | 13 | | 0.042360 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.012460 Printed all double excitations greater than 0.199611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8917 % Double Excitation Contribution (+/-): 0.2686 % / 1.8397 % ||T1||/||T2|| : 6.8142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.347903 | | 1 1 | 2 2 | 7 | | 0.349913 | | 5 5 | 1 1 | 15 | | 0.835154 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049252 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049252 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.031570 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055532 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029040 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746010 20.299967 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745955 20.298473 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 -108.524684974333695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3973 % Double Excitation Contribution (+/-): 0.0611 % / 99.5416 % ||T1||/||T2|| : 0.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.042889 | | 3 3 | 1 1 | 13 | | 0.042889 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.012606 Printed all double excitations greater than 0.199602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.937303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5196326871 14.1399246975 2 0.7796634142 21.2157207180 3 0.8476710783 23.0663033953 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.751007478505755 @@ 2 2 -108.490976751443114 @@ 2 3 -108.422969087333072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3187 % Double Excitation Contribution : 20.6813 % ||T1||/||T2|| : 1.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.882080 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.332438 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.182139 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.158647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.178122 Printed all double excitations greater than 0.090953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3544 % Double Excitation Contribution : 88.6456 % ||T1||/||T2|| : 0.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.077311 | | 6 5 | 1 1 | 11 | | 0.323959 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.539397 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222098 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.699331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.067393 Printed all double excitations greater than 0.188304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3663 % Double Excitation Contribution : 98.6337 % ||T1||/||T2|| : 0.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.035137 | | 2 1 | 1 2 | 3 | | -0.066360 | | 6 5 | 1 1 | 11 | | 0.084971 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444478 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222592 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.023378 Printed all double excitations greater than 0.198629 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= 0.847671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519967 14.149016 2 0.782480 21.292364 3 0.850333 23.138737 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= 0.850333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519958 14.148774 2 0.782409 21.290423 3 0.850257 23.136656 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.420383659699638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6122 % Double Excitation Contribution : 20.3878 % ||T1||/||T2|| : 1.9761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.883742 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.329776 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.180610 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.157172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178451 Printed all double excitations greater than 0.090306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1741 % Double Excitation Contribution : 88.8259 % ||T1||/||T2|| : 0.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.078480 | | 6 5 | 1 1 | 11 | | 0.320918 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.541804 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.221361 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.698591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.066855 Printed all double excitations greater than 0.188495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3936 % Double Excitation Contribution : 98.6064 % ||T1||/||T2|| : 0.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.036099 | | 2 1 | 1 2 | 3 | | -0.067802 | | 6 5 | 1 1 | 11 | | 0.084971 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444675 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222024 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.023610 Printed all double excitations greater than 0.198602 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= 0.782409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520200 14.155362 2 0.784427 21.345338 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= 0.784427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520194 14.155188 2 0.784375 21.343923 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 -108.486265393408317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8165 % Double Excitation Contribution : 20.1835 % ||T1||/||T2|| : 1.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.884898 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327915 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.179565 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.156087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178680 Printed all double excitations greater than 0.089852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0484 % Double Excitation Contribution : 88.9516 % ||T1||/||T2|| : 0.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.079346 | | 6 5 | 1 1 | 11 | | 0.318762 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.543342 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.221024 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.698119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.066478 Printed all double excitations greater than 0.188628 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521061 14.178796 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521059 14.178730 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 -108.749581421616213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5196 % Double Excitation Contribution : 19.4804 % ||T1||/||T2|| : 2.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.888860 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.321386 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175997 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.152323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.179465 Printed all double excitations greater than 0.088273 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.865981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4329516829 11.7812145885 2 0.7026905685 19.1211830404 3 0.7640674330 20.7913324815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.837688482704110 @@ 2 2 -108.567949597123587 @@ 2 3 -108.506572732640549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4151 % Double Excitation Contribution (+/-): 0.2918 % / 2.2931 % ||T1||/||T2|| : 6.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976814 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.048454 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041742 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098519 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.052530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9342 % Double Excitation Contribution (+/-): 21.3951 % / 76.6707 % ||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 | 7 | | 0.032504 | | 2 1 | 1 2 | 3 | | -0.109514 | | 2 1 | 2 2 | 4 | | 0.038774 | | 4 3 | 1 1 | 10 | | -0.032504 | | 6 5 | 1 1 | 11 | | -0.056054 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.581392 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.450399 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.605221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.027815 Printed all double excitations greater than 0.198056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9622 % Double Excitation Contribution (+/-): 35.7516 % / 59.2862 % ||T1||/||T2|| : 0.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.218718 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.583092 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.538097 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.519957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.044552 Printed all double excitations greater than 0.194975 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= 0.764067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433071 11.784457 2 0.705688 19.202740 3 0.767619 20.887981 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= 0.767619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433075 11.784571 2 0.705587 19.199985 3 0.767500 20.884731 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= 0.767500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433075 11.784567 2 0.705590 19.200076 3 0.767504 20.884840 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 -108.503136376874579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4471 % Double Excitation Contribution (+/-): 0.2892 % / 2.2637 % ||T1||/||T2|| : 6.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976985 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.048151 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041474 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.097646 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.051997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9693 % Double Excitation Contribution (+/-): 21.1179 % / 76.9129 % ||T1||/||T2|| : 0.1417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.032623 | | 2 1 | 1 2 | 3 | | -0.110891 | | 2 1 | 2 2 | 4 | | 0.038813 | | 4 3 | 1 1 | 10 | | -0.032623 | | 6 5 | 1 1 | 11 | | -0.056209 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.580967 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.447392 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.607997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.028066 Printed all double excitations greater than 0.198021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8480 % Double Excitation Contribution (+/-): 35.9439 % / 59.2080 % ||T1||/||T2|| : 0.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.216135 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584529 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.540077 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.516992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.044037 Printed all double excitations greater than 0.195092 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= 0.705590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433139 11.786312 2 0.707316 19.247048 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= 0.707316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433142 11.786385 2 0.707270 19.245789 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 -108.563370405542315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4646 % Double Excitation Contribution (+/-): 0.2879 % / 2.2475 % ||T1||/||T2|| : 6.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.977079 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047995 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041343 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.097163 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.051690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9913 % Double Excitation Contribution (+/-): 20.9672 % / 77.0415 % ||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 | 7 | | 0.032690 | | 2 1 | 1 2 | 3 | | -0.111767 | | 2 1 | 2 2 | 4 | | 0.038855 | | 4 3 | 1 1 | 10 | | -0.032690 | | 6 5 | 1 1 | 11 | | -0.056256 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.580915 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.445746 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.609401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.028223 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= 0.433142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433457 11.794958 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433457 11.794969 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 -108.837183032931023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5340 % Double Excitation Contribution (+/-): 0.2821 % / 2.1840 % ||T1||/||T2|| : 6.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.977452 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047302 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040729 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.095252 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.050528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031407 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.937303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5196326871 14.1399246975 2 0.7796634142 21.2157207180 3 0.8476710783 23.0663033953 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.751007478505755 @@ 3 2 -108.490976751443100 @@ 3 3 -108.422969087333072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3187 % Double Excitation Contribution : 20.6813 % ||T1||/||T2|| : 1.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.882080 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182139 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.332438 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.158647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.178122 Printed all double excitations greater than 0.090953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3544 % Double Excitation Contribution : 88.6456 % ||T1||/||T2|| : 0.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.077311 | | 7 5 | 1 1 | 11 | | 0.323959 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.539397 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.699331 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.222098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.067393 Printed all double excitations greater than 0.188304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3663 % Double Excitation Contribution : 98.6337 % ||T1||/||T2|| : 0.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.035137 | | 3 1 | 1 2 | 3 | | -0.066360 | | 7 5 | 1 1 | 11 | | 0.084971 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222592 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444478 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.821529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.023378 Printed all double excitations greater than 0.198629 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= 0.847671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519967 14.149016 2 0.782480 21.292364 3 0.850333 23.138737 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= 0.850333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519958 14.148774 2 0.782409 21.290423 3 0.850257 23.136656 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.420383659699638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6122 % Double Excitation Contribution : 20.3878 % ||T1||/||T2|| : 1.9761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.883742 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.180610 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.329776 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.157172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178451 Printed all double excitations greater than 0.090306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1741 % Double Excitation Contribution : 88.8259 % ||T1||/||T2|| : 0.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.078480 | | 7 5 | 1 1 | 11 | | 0.320918 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.541804 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.698591 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.221361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.066855 Printed all double excitations greater than 0.188495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3936 % Double Excitation Contribution : 98.6064 % ||T1||/||T2|| : 0.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.036099 | | 3 1 | 1 2 | 3 | | -0.067802 | | 7 5 | 1 1 | 11 | | 0.084971 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222024 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444675 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.821228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.023610 Printed all double excitations greater than 0.198602 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= 0.782409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520200 14.155362 2 0.784427 21.345338 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= 0.784427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520194 14.155188 2 0.784375 21.343923 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 -108.486265393408317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8165 % Double Excitation Contribution : 20.1835 % ||T1||/||T2|| : 1.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.884898 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.179565 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327915 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.156087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.178680 Printed all double excitations greater than 0.089852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0484 % Double Excitation Contribution : 88.9516 % ||T1||/||T2|| : 0.3524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.079346 | | 7 5 | 1 1 | 11 | | 0.318762 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.543342 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.698119 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.221024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.066478 Printed all double excitations greater than 0.188628 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521061 14.178796 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521059 14.178730 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 -108.749581421616199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5196 % Double Excitation Contribution : 19.4804 % ||T1||/||T2|| : 2.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.888860 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175997 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.321386 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.152323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.179465 Printed all double excitations greater than 0.088273 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.865981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4329516829 11.7812145885 2 0.7026905685 19.1211830404 3 0.7640674330 20.7913324815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.837688482704110 @@ 3 2 -108.567949597123587 @@ 3 3 -108.506572732640549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4151 % Double Excitation Contribution (+/-): 0.2918 % / 2.2931 % ||T1||/||T2|| : 6.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976814 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098519 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.048454 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041742 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.052530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9342 % Double Excitation Contribution (+/-): 21.3951 % / 76.6707 % ||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 | 8 | | -0.032504 | | 3 1 | 1 2 | 3 | | -0.109514 | | 3 1 | 2 2 | 4 | | 0.038774 | | 4 2 | 1 1 | 5 | | -0.032504 | | 7 5 | 1 1 | 11 | | -0.056054 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.581392 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.450399 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.605221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.027815 Printed all double excitations greater than 0.198056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9622 % Double Excitation Contribution (+/-): 35.7516 % / 59.2862 % ||T1||/||T2|| : 0.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.218718 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.538097 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.583092 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.519957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.044552 Printed all double excitations greater than 0.194975 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= 0.764067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433071 11.784457 2 0.705688 19.202740 3 0.767619 20.887981 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= 0.767619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433075 11.784571 2 0.705587 19.199985 3 0.767500 20.884731 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= 0.767500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433075 11.784567 2 0.705590 19.200076 3 0.767504 20.884840 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 -108.503136376874579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4471 % Double Excitation Contribution (+/-): 0.2892 % / 2.2637 % ||T1||/||T2|| : 6.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976985 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097646 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.048151 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041474 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.051997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9693 % Double Excitation Contribution (+/-): 21.1179 % / 76.9129 % ||T1||/||T2|| : 0.1417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.032623 | | 3 1 | 1 2 | 3 | | -0.110891 | | 3 1 | 2 2 | 4 | | 0.038813 | | 4 2 | 1 1 | 5 | | -0.032623 | | 7 5 | 1 1 | 11 | | -0.056209 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.580967 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.447392 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.607997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.028066 Printed all double excitations greater than 0.198021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8480 % Double Excitation Contribution (+/-): 35.9439 % / 59.2080 % ||T1||/||T2|| : 0.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.216135 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.540077 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584529 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.516992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.044037 Printed all double excitations greater than 0.195092 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= 0.705590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433139 11.786312 2 0.707316 19.247048 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= 0.707316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433142 11.786385 2 0.707270 19.245789 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 -108.563370405542301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4646 % Double Excitation Contribution (+/-): 0.2879 % / 2.2475 % ||T1||/||T2|| : 6.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.977079 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097163 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047995 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041343 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.051690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9913 % Double Excitation Contribution (+/-): 20.9672 % / 77.0415 % ||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 | 8 | | -0.032690 | | 3 1 | 1 2 | 3 | | -0.111767 | | 3 1 | 2 2 | 4 | | 0.038855 | | 4 2 | 1 1 | 5 | | -0.032690 | | 7 5 | 1 1 | 11 | | -0.056256 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.580915 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.445746 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.609401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.028223 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= 0.433142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433457 11.794958 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433457 11.794969 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 -108.837183032931023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5340 % Double Excitation Contribution (+/-): 0.2821 % / 2.1840 % ||T1||/||T2|| : 6.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.977452 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.095252 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047302 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040729 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.050528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.962304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7425696413 20.2063478116 2 0.8168579765 22.2278362439 3 0.8862130193 24.1150829595 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.528070524350440 @@ 4 2 -108.453782189120432 @@ 4 3 -108.384427146352351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2083 % Double Excitation Contribution : 99.7917 % ||T1||/||T2|| : 0.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.040924 | | 8 5 | 1 1 | 7 | | -0.019234 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.355032 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.912445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.009128 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2278 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489061 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489062 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489061 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489062 | +=============================================================================+ 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 : 24.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.006110 | | 3 2 | 1 1 | 3 | | -0.006110 | | 8 5 | 1 1 | 7 | | -0.012232 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.219588 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.541161 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.402219 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.402219 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.541161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.003096 Printed all double excitations greater than 0.199976 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= 0.886213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745080 20.274669 2 0.818434 22.270721 3 0.888467 24.176406 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= 0.888467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745008 20.272707 2 0.818388 22.269477 3 0.888402 24.174652 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.382238006005025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2103 % Double Excitation Contribution : 99.7897 % ||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 2 | 2 | | 0.041064 | | 8 5 | 1 1 | 7 | | -0.019440 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.358150 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.911324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.009172 Printed all double excitations greater than 0.199790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2695 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489029 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489029 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489029 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489029 | +=============================================================================+ 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 : 24.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0204 % Double Excitation Contribution : 99.9796 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.005062 | | 3 2 | 1 1 | 3 | | -0.005062 | | 8 5 | 1 1 | 7 | | -0.011863 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.212843 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.538762 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.407149 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.407149 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.538762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.002858 Printed all double excitations greater than 0.199980 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= 0.818388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.747195 20.332215 2 0.819781 22.307380 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= 0.819781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.747153 20.331062 2 0.819754 22.306640 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 -108.450886201500850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2121 % Double Excitation Contribution : 99.7879 % ||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 2 | 2 | | 0.041192 | | 8 5 | 1 1 | 7 | | -0.019610 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.360713 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.910396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.009212 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3066 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489001 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489001 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489001 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489001 | +=============================================================================+ 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= 0.747153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749304 20.389602 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.749304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749242 20.387912 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 -108.521398176194907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2139 % Double Excitation Contribution : 99.7861 % ||T1||/||T2|| : 0.0463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.041313 | | 8 5 | 1 1 | 7 | | -0.019776 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.363154 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.909496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.009249 Printed all double excitations greater than 0.199786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.870853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7131064374 19.4046132498 2 0.7433628003 20.2279307665 3 0.7965884226 21.6762736248 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.557533728264602 @@ 4 2 -108.527277365328445 @@ 4 3 -108.474051743023949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 0.5499 % / 99.4472 % ||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 | 5 | | -0.003678 | | 3 2 | 1 1 | 3 | | 0.003678 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.348325 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.908100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.001080 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3893 % Double Excitation Contribution (+/-): 0.0612 % / 99.5494 % ||T1||/||T2|| : 0.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.042427 | | 3 2 | 1 1 | 3 | | -0.042427 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470610 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500572 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500572 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.012479 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1905 % Double Excitation Contribution (+/-): 0.2156 % / 98.5938 % ||T1||/||T2|| : 0.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.073634 | | 2 3 | 2 1 | 6 | | -0.023035 | | 3 2 | 1 1 | 3 | | -0.073634 | | 3 2 | 2 1 | 4 | | 0.023035 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457887 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.495574 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495574 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.457887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.021822 Printed all double excitations greater than 0.198806 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= 0.796588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715511 19.470032 2 0.744926 20.270467 3 0.798443 21.726739 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= 0.798443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.715452 19.468442 2 0.744888 20.269428 3 0.798398 21.725523 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 -108.472241847104200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0027 % Double Excitation Contribution (+/-): 0.5523 % / 99.4450 % ||T1||/||T2|| : 0.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.003487 | | 2 3 | 2 1 | 6 | | -0.001054 | | 3 2 | 1 1 | 3 | | 0.003487 | | 3 2 | 2 1 | 4 | | 0.001054 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.351215 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.907273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.001030 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3929 % Double Excitation Contribution (+/-): 0.0612 % / 99.5459 % ||T1||/||T2|| : 0.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.042634 | | 3 2 | 1 1 | 3 | | -0.042634 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470575 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500517 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500517 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.012536 Printed all double excitations greater than 0.199607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2173 % Double Excitation Contribution (+/-): 0.2133 % / 98.5694 % ||T1||/||T2|| : 0.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.074491 | | 2 3 | 2 1 | 6 | | -0.023191 | | 3 2 | 1 1 | 3 | | -0.074491 | | 3 2 | 2 1 | 4 | | 0.023191 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457496 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.496453 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496453 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.457496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.022067 Printed all double excitations greater than 0.198779 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= 0.744888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717106 19.513458 2 0.745977 20.299058 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= 0.745977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717073 19.512557 2 0.745955 20.298466 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 -108.524685224819336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0026 % Double Excitation Contribution (+/-): 0.5538 % / 99.4437 % ||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 | 5 | | -0.003419 | | 2 3 | 2 1 | 6 | | -0.001064 | | 3 2 | 1 1 | 3 | | 0.003419 | | 3 2 | 2 1 | 4 | | 0.001064 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.353116 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.906718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.001013 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3967 % Double Excitation Contribution (+/-): 0.0612 % / 99.5422 % ||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 | 5 | | -0.042853 | | 3 2 | 1 1 | 3 | | -0.042853 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470544 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500482 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500482 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.012596 Printed all double excitations greater than 0.199603 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717940 19.536143 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.717940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.717914 19.535440 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 -108.552725934901417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0024 % Double Excitation Contribution (+/-): 0.5546 % / 99.4429 % ||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 | 5 | | -0.003313 | | 2 3 | 2 1 | 6 | | -0.001081 | | 3 2 | 1 1 | 3 | | 0.003313 | | 3 2 | 2 1 | 4 | | 0.001081 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.354080 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.906443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.000986 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.832424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4195215172 11.4157611895 2 0.6230817009 16.9549155561 3 0.8291633745 22.5626831576 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.851118648410974 @@ 5 2 -108.647558464781554 @@ 5 3 -108.441476791088277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3790 % Double Excitation Contribution : 3.6210 % ||T1||/||T2|| : 5.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.689722 | | 7 3 | 1 1 | 16 | | 0.689722 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038490 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038490 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.076627 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046776 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076627 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7020 % Double Excitation Contribution : 3.2980 % ||T1||/||T2|| : 5.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.671810 | | 7 3 | 1 1 | 16 | | 0.671810 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.063648 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050580 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063648 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1527 % Double Excitation Contribution : 7.8473 % ||T1||/||T2|| : 3.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.951756 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.083677 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.057489 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.103218 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.103218 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076901 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.057996 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076901 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.057996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056026 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= 0.829163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419541 11.416281 2 0.623128 16.956182 3 0.829164 22.562708 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 -108.441475885089062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3790 % Double Excitation Contribution : 3.6210 % ||T1||/||T2|| : 5.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.689722 | | 7 3 | 1 1 | 16 | | 0.689722 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038490 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038490 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.076627 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046776 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076627 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7020 % Double Excitation Contribution : 3.2980 % ||T1||/||T2|| : 5.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.671809 | | 7 3 | 1 1 | 16 | | 0.671809 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.063646 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050580 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063646 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1527 % Double Excitation Contribution : 7.8473 % ||T1||/||T2|| : 3.4268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.951756 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.083677 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.057489 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.103218 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.103218 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076901 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.057996 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076901 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.057996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056026 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= 0.623128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420681 11.447317 2 0.625899 17.031569 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= 0.625899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420668 11.446945 2 0.625866 17.030693 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 -108.644773705894195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4201 % Double Excitation Contribution : 3.5799 % ||T1||/||T2|| : 5.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.689840 | | 7 3 | 1 1 | 16 | | 0.689840 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038446 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038446 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.075398 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046545 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075398 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7273 % Double Excitation Contribution : 3.2727 % ||T1||/||T2|| : 5.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.671562 | | 7 3 | 1 1 | 16 | | 0.671562 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062650 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050447 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062650 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036181 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.420668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421633 11.473219 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421629 11.473108 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 -108.849011199443737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4532 % Double Excitation Contribution : 3.5468 % ||T1||/||T2|| : 5.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.689937 | | 7 3 | 1 1 | 16 | | 0.689937 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038402 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038402 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074410 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046358 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074410 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037666 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.778515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3174856476 8.6392239385 2 0.3651809963 9.9370803975 3 0.7699318859 20.9509123619 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.953154518013449 @@ 5 2 -108.905459169296790 @@ 5 3 -108.500708279763813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4812 % Double Excitation Contribution (+/-): 0.1304 % / 0.3884 % ||T1||/||T2|| : 13.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695366 | | 7 3 | 1 1 | 16 | | 0.695366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003321 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003761 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003761 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005338 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005450 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005338 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005450 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003950 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003023 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003251 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003136 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003261 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005613 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008233 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005183 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010805 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008683 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006289 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003709 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003454 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003950 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003251 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005183 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008683 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009995 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010805 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003023 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003136 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003261 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005613 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008233 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011057 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003194 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004238 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005308 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004238 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006289 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003709 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003454 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005308 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004143 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002979 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005535 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003426 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007253 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007253 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011199 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003673 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011199 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005955 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003320 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003409 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004023 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003082 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003851 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004064 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006102 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003217 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004456 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.006001 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005166 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003222 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003121 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013069 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003531 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004480 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011106 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003217 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008063 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005159 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004143 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002979 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005535 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011199 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003426 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004064 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007253 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011199 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003673 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005955 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003320 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003409 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004023 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007253 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003851 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003082 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006102 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011106 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003217 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003121 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013069 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003531 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004480 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004456 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006001 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003222 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005166 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011106 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003217 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008063 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005159 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003251 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003251 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003194 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009995 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.002881 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 : 99.4543 % Double Excitation Contribution (+/-): 0.0912 % / 0.4545 % ||T1||/||T2|| : 13.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.697656 | | 7 3 | 1 1 | 16 | | 0.697656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003978 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003978 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005138 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005460 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005138 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005460 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004342 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013054 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003805 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003720 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003004 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003483 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003263 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003101 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005406 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008144 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005872 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010526 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004469 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014269 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003963 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005915 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003950 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003532 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004342 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003483 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005872 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006967 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004469 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004231 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013054 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010526 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003805 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003720 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003004 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003263 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003101 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005406 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008144 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003038 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014269 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003963 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004088 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005129 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004088 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005915 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003950 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003532 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005129 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004245 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004725 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003004 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005477 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003394 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007103 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003216 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011395 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003719 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004276 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005631 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003474 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003715 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003054 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003705 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004196 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005932 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003069 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004686 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006264 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003245 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005299 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003807 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010896 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005623 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002958 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003669 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013570 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003541 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004532 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003375 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004140 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005080 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004245 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004725 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003004 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005477 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004276 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003394 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004196 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007103 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003216 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011395 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003719 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005631 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003474 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003715 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003705 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003054 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005623 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005932 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004686 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003245 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010896 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003375 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004140 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003669 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013570 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003541 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004532 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004002 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006264 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002958 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005299 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003069 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003807 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005080 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004789 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006657 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003145 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004208 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004297 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004212 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.007007 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003571 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004789 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006657 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003145 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004208 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006967 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004297 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004231 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004212 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.007007 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003038 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7786 % Double Excitation Contribution (+/-): 0.3348 % / 5.8866 % ||T1||/||T2|| : 3.8825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.948080 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.145896 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.145896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193679 Printed all double excitations greater than 0.049886 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= 0.769932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317503 8.639707 2 0.365211 9.937887 3 0.769926 20.950755 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.500714070044907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4812 % Double Excitation Contribution (+/-): 0.1304 % / 0.3884 % ||T1||/||T2|| : 13.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695366 | | 7 3 | 1 1 | 16 | | 0.695366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003321 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003761 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003761 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005338 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005450 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005338 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005450 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003950 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003023 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003251 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003136 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003261 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005613 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008233 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005183 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010805 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008683 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006289 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003709 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003454 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003950 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003251 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005183 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008683 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009995 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010805 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003023 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003136 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003261 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005613 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008233 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011057 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003194 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004238 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005308 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004238 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006289 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003709 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003454 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005308 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004143 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002979 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005535 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003426 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007252 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007252 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011199 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003673 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011199 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005955 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003320 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003409 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004023 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003082 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003851 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004064 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006102 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003217 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004456 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.006001 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005165 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003222 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003122 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013069 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003531 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004479 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011106 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003217 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008063 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005159 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004143 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002979 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005535 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011199 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003426 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004064 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007252 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011199 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003673 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005955 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003320 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003409 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004023 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007252 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003851 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003082 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006102 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011106 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003217 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003122 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013069 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003531 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004479 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004456 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006001 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003222 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005165 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011106 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003217 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008063 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005159 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003251 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003251 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003194 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009995 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.002881 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 : 99.4543 % Double Excitation Contribution (+/-): 0.0912 % / 0.4545 % ||T1||/||T2|| : 13.4997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.697656 | | 7 3 | 1 1 | 16 | | 0.697656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003978 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003978 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005138 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005460 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005138 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005460 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004342 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013054 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003805 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003720 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003004 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003483 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003263 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003101 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005406 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008144 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005872 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010526 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004469 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014269 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003963 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005915 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003950 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003532 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004342 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003483 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005872 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006967 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004469 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004231 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013054 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010526 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003805 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003720 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003004 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003263 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003101 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005406 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008144 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003038 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014269 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003963 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004088 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005129 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004088 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005915 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003950 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003532 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005129 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004245 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004725 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003004 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005477 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003394 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007103 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003216 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011395 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003719 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004276 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005631 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003474 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003715 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003054 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003705 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004196 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005932 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003069 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004686 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006264 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003245 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005299 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003807 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010896 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005623 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002958 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003669 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013570 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003541 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004532 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003375 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004140 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005080 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004245 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004725 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003004 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005477 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004276 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003394 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004196 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007103 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003216 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011395 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003719 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005631 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003474 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003715 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003705 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003054 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005623 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005932 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004686 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003245 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010896 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003375 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004140 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003669 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013570 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003541 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004532 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004002 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006264 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002958 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005299 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003069 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003807 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005080 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004789 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006657 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003145 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004208 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004297 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004212 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.007007 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003571 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004789 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006657 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003145 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004208 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006967 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004297 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004231 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004212 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.007007 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003038 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7786 % Double Excitation Contribution (+/-): 0.3348 % / 5.8866 % ||T1||/||T2|| : 3.8825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.948080 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.145896 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.145896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.193679 Printed all double excitations greater than 0.049886 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= 0.365211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318341 8.662506 2 0.366509 9.973225 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= 0.366509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318339 8.662450 2 0.366506 9.973135 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 -108.904134194140994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4846 % Double Excitation Contribution (+/-): 0.1298 % / 0.3856 % ||T1||/||T2|| : 13.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695307 | | 7 3 | 1 1 | 16 | | 0.695307 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003335 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003766 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003766 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003335 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005341 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005451 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005341 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005451 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003931 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002918 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003005 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003242 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003120 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003247 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005592 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008207 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005107 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010710 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008583 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006271 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003706 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003447 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003931 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003242 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005107 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008583 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010024 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002918 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010710 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003005 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003120 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003247 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005592 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008207 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010987 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003177 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004252 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005322 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004252 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006271 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003706 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003447 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005322 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004139 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004648 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002949 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005531 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003407 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007239 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007239 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011174 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003668 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011174 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005906 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003297 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003403 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004022 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003076 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003822 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004054 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003197 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006108 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003218 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004394 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005947 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005140 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011088 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003219 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003039 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012946 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003516 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004453 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011088 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003218 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008053 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005157 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004139 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004648 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002949 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005531 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011174 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003407 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004054 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007239 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011174 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003668 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005906 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003297 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003403 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004022 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007239 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003822 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003076 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003197 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006108 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011088 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003218 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003039 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012946 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003516 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004453 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004394 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005947 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003219 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005140 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011088 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003218 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008053 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005157 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003242 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003242 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003177 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010024 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4570 % Double Excitation Contribution (+/-): 0.0904 % / 0.4525 % ||T1||/||T2|| : 13.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.697615 | | 7 3 | 1 1 | 16 | | 0.697615 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003985 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003985 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005143 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005466 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005143 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005466 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004333 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013145 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003766 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003696 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002997 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003475 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003250 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003087 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005389 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008121 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005801 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010429 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004588 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014212 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003956 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005893 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003949 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003526 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004333 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003475 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005801 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006860 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004588 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004189 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013145 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010429 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003766 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003696 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002997 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003250 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003087 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005389 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008121 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003023 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014212 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003956 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004100 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005141 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004100 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005893 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003949 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003526 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005141 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004242 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004718 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002975 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005474 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003377 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007089 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003218 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011369 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003716 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004266 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005594 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003455 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003711 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003048 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003687 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004187 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005940 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003068 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004684 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003941 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006215 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003243 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005277 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003802 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010871 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005615 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002954 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003586 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013459 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003532 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004508 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003380 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004138 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005076 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004242 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004718 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002975 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005474 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004266 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003377 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004187 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007089 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003218 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011369 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003716 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005594 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003455 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003711 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003687 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003048 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005615 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005940 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004684 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003243 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010871 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003380 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004138 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003586 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013459 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003532 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004508 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003941 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006215 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002954 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005277 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003068 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003802 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005076 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004784 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006641 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003144 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004195 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004270 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004205 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006991 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003555 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004784 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006641 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003144 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004195 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006860 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004270 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004189 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004205 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006991 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003023 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002947 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318427 8.664843 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 -108.952213031441360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4850 % Double Excitation Contribution (+/-): 0.1297 % / 0.3853 % ||T1||/||T2|| : 13.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.695304 | | 7 3 | 1 1 | 16 | | 0.695304 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003334 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003764 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003764 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003334 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005339 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005449 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005339 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005449 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003927 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002916 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003009 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003241 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003118 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003247 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005591 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008202 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005101 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010704 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008578 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006270 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003707 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003445 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003927 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003241 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005101 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008578 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010023 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002916 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010704 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003009 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003118 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003247 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005591 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008202 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010981 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003175 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004253 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005321 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004253 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006270 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003707 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003445 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005321 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004137 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004647 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002947 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005530 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003404 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007238 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007238 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003668 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005903 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003296 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003402 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004022 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003075 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003818 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004052 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006108 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003218 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004390 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005945 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005138 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011086 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003216 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003037 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012936 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003516 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004451 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011086 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003218 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008049 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005157 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004137 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004647 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002947 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005530 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003404 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004052 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007238 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003668 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005903 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003296 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003402 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004022 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007238 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003818 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003075 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006108 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011086 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003218 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003037 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012936 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003516 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004451 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004390 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005945 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003216 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005138 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011086 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003218 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008049 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005157 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003241 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003241 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003175 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010023 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002871 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.960779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3733495502 10.1593580543 2 0.8765423485 23.8519306217 3 0.9028488819 24.5677678090 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.897290615463518 @@ 6 2 -108.394097817118848 @@ 6 3 -108.367791283730398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8223 % Double Excitation Contribution : 7.1777 % ||T1||/||T2|| : 3.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.955060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057932 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173709 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110100 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192689 Printed all double excitations greater than 0.053583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9542 % Double Excitation Contribution : 41.0458 % ||T1||/||T2|| : 1.1985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.666583 | | 6 1 | 1 1 | 1 | | 0.344473 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.489165 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.325701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.153563 Printed all double excitations greater than 0.128134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0416 % Double Excitation Contribution : 42.9584 % ||T1||/||T2|| : 1.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.689331 | | 6 1 | 1 1 | 1 | | 0.280166 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.373554 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.159962 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.203777 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.417370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.151052 Printed all double excitations greater than 0.131085 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= 0.902849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373437 10.161732 2 0.877435 23.876218 3 0.903820 24.594204 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= 0.903820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373436 10.161704 2 0.877420 23.875825 3 0.903805 24.593773 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 -108.366835598604396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8578 % Double Excitation Contribution : 7.1422 % ||T1||/||T2|| : 3.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.955247 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057864 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173184 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109732 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6192 % Double Excitation Contribution : 39.3808 % ||T1||/||T2|| : 1.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.682139 | | 6 1 | 1 1 | 1 | | 0.338924 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.478884 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.315529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.155717 Printed all double excitations greater than 0.125508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6758 % Double Excitation Contribution : 44.3242 % ||T1||/||T2|| : 1.1208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.674814 | | 6 1 | 1 1 | 1 | | 0.289931 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.385095 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.161976 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.200869 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.423988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.149232 Printed all double excitations greater than 0.133153 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= 0.877420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373475 10.162785 2 0.877800 23.886162 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= 0.877800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373475 10.162773 2 0.877795 23.886017 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.392845152502716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8732 % Double Excitation Contribution : 7.1268 % ||T1||/||T2|| : 3.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.955328 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057845 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172956 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109562 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192741 Printed all double excitations greater than 0.053392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3433 % Double Excitation Contribution : 38.6567 % ||T1||/||T2|| : 1.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.688868 | | 6 1 | 1 1 | 1 | | 0.336351 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.474279 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.311105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.156644 Printed all double excitations greater than 0.124349 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374213 10.182858 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374212 10.182837 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 -108.896427777047634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1141 % Double Excitation Contribution : 6.8859 % ||T1||/||T2|| : 3.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.956603 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057430 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169379 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106978 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052482 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.911529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194195924 8.6918492523 2 0.8277922297 22.5253724072 3 0.8577439332 23.3403997204 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.951220573256862 @@ 6 2 -108.442847935976090 @@ 6 3 -108.412896232421602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5660 % Double Excitation Contribution (+/-): 0.2721 % / 1.1620 % ||T1||/||T2|| : 8.2905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983151 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035520 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062880 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034344 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028071 | +=============================================================================+ 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 : 22.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1822 % Double Excitation Contribution (+/-): 15.3631 % / 65.4547 % ||T1||/||T2|| : 0.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.371684 | | 6 1 | 1 1 | 1 | | 0.189062 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.525490 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.380784 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.578224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.087595 Printed all double excitations greater than 0.179797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution (+/-): 0.3063 % / 4.8510 % ||T1||/||T2|| : 4.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.935749 | | 6 1 | 1 1 | 1 | | -0.200544 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.145374 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.121029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045419 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= 0.857744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319516 8.694474 2 0.829275 22.565710 3 0.858141 23.351198 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= 0.858141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319516 8.694471 2 0.829265 22.565440 3 0.858139 23.351154 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 -108.412501016396803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5708 % Double Excitation Contribution (+/-): 0.2712 % / 1.1580 % ||T1||/||T2|| : 8.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983175 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035456 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062721 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034258 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0437 % Double Excitation Contribution (+/-): 15.1336 % / 64.8228 % ||T1||/||T2|| : 0.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.383454 | | 6 1 | 1 1 | 1 | | 0.188084 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.523016 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.377859 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.575385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.089540 Printed all double excitations greater than 0.178837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8677 % Double Excitation Contribution (+/-): 0.3175 % / 4.8147 % ||T1||/||T2|| : 4.2994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.935610 | | 6 1 | 1 1 | 1 | | -0.201757 | +-----------------------------------------------------------------------------+ | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.143629 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.122711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045309 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= 0.829265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319564 8.695783 2 0.830030 22.586264 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= 0.830030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319564 8.695776 2 0.830013 22.585797 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.440627365183801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5729 % Double Excitation Contribution (+/-): 0.2709 % / 1.1562 % ||T1||/||T2|| : 8.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983185 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035428 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062654 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034230 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5232 % Double Excitation Contribution (+/-): 15.0025 % / 64.4743 % ||T1||/||T2|| : 0.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.389916 | | 6 1 | 1 1 | 1 | | 0.187453 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.521686 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.376177 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.573786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.090605 Printed all double excitations greater than 0.178300 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320385 8.718129 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320385 8.718121 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 -108.950255087778444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6109 % Double Excitation Contribution (+/-): 0.2640 % / 1.1251 % ||T1||/||T2|| : 8.4254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983377 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034914 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061374 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033498 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023572 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.960779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3733495502 10.1593580543 2 0.8765423485 23.8519306217 3 0.9028488819 24.5677678090 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.897290615463518 @@ 7 2 -108.394097817118848 @@ 7 3 -108.367791283730398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8223 % Double Excitation Contribution : 7.1777 % ||T1||/||T2|| : 3.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.955060 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057932 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110100 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173709 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192689 Printed all double excitations greater than 0.053583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9542 % Double Excitation Contribution : 41.0458 % ||T1||/||T2|| : 1.1985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.666583 | | 7 1 | 1 1 | 1 | | 0.344473 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.489165 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.325701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.153563 Printed all double excitations greater than 0.128134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0416 % Double Excitation Contribution : 42.9584 % ||T1||/||T2|| : 1.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.689331 | | 7 1 | 1 1 | 1 | | 0.280166 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.159962 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.373554 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.417370 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.203777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.151052 Printed all double excitations greater than 0.131085 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= 0.902849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373437 10.161732 2 0.877435 23.876218 3 0.903820 24.594204 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= 0.903820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373436 10.161704 2 0.877420 23.875825 3 0.903805 24.593773 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 -108.366835598604396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8578 % Double Excitation Contribution : 7.1422 % ||T1||/||T2|| : 3.6057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.955247 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057864 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109732 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173184 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.6192 % Double Excitation Contribution : 39.3808 % ||T1||/||T2|| : 1.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.682139 | | 7 1 | 1 1 | 1 | | 0.338924 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.478884 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.315529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.155717 Printed all double excitations greater than 0.125508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6758 % Double Excitation Contribution : 44.3242 % ||T1||/||T2|| : 1.1208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.674814 | | 7 1 | 1 1 | 1 | | 0.289931 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.161976 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.385095 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.423988 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.200869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.149232 Printed all double excitations greater than 0.133153 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= 0.877420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373475 10.162785 2 0.877800 23.886162 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= 0.877800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373475 10.162773 2 0.877795 23.886017 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.392845152502716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8732 % Double Excitation Contribution : 7.1268 % ||T1||/||T2|| : 3.6099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.955328 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057845 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109562 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172956 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192741 Printed all double excitations greater than 0.053392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3433 % Double Excitation Contribution : 38.6567 % ||T1||/||T2|| : 1.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.688868 | | 7 1 | 1 1 | 1 | | 0.336351 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.474279 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.311105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.156644 Printed all double excitations greater than 0.124349 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374213 10.182858 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374212 10.182837 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 -108.896427777047634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1141 % Double Excitation Contribution : 6.8859 % ||T1||/||T2|| : 3.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.956603 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057430 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106978 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169379 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192991 Printed all double excitations greater than 0.052482 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.911529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194195924 8.6918492523 2 0.8277922297 22.5253724072 3 0.8577439332 23.3403997204 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.951220573256862 @@ 7 2 -108.442847935976090 @@ 7 3 -108.412896232421602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5660 % Double Excitation Contribution (+/-): 0.2721 % / 1.1620 % ||T1||/||T2|| : 8.2905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983151 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034344 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062880 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035520 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028071 | +=============================================================================+ 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 : 22.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1822 % Double Excitation Contribution (+/-): 15.3631 % / 65.4547 % ||T1||/||T2|| : 0.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.371684 | | 7 1 | 1 1 | 1 | | 0.189062 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.380784 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.525490 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.578224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.087595 Printed all double excitations greater than 0.179797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8427 % Double Excitation Contribution (+/-): 0.3063 % / 4.8510 % ||T1||/||T2|| : 4.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.935749 | | 7 1 | 1 1 | 1 | | -0.200544 | +-----------------------------------------------------------------------------+ | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.121029 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.145374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194774 Printed all double excitations greater than 0.045419 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= 0.857744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319516 8.694474 2 0.829275 22.565710 3 0.858141 23.351198 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= 0.858141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319516 8.694471 2 0.829265 22.565440 3 0.858139 23.351154 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 -108.412501016396803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5708 % Double Excitation Contribution (+/-): 0.2712 % / 1.1580 % ||T1||/||T2|| : 8.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983175 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034258 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062721 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035456 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0437 % Double Excitation Contribution (+/-): 15.1336 % / 64.8228 % ||T1||/||T2|| : 0.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.383454 | | 7 1 | 1 1 | 1 | | 0.188084 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.377859 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.523016 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.575385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.089540 Printed all double excitations greater than 0.178837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8677 % Double Excitation Contribution (+/-): 0.3175 % / 4.8147 % ||T1||/||T2|| : 4.2994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.935610 | | 7 1 | 1 1 | 1 | | -0.201757 | +-----------------------------------------------------------------------------+ | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.122711 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.143629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194800 Printed all double excitations greater than 0.045309 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= 0.829265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319564 8.695783 2 0.830030 22.586264 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= 0.830030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319564 8.695776 2 0.830013 22.585797 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.440627365183801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5729 % Double Excitation Contribution (+/-): 0.2709 % / 1.1562 % ||T1||/||T2|| : 8.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983185 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034230 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062654 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035428 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5232 % Double Excitation Contribution (+/-): 15.0025 % / 64.4743 % ||T1||/||T2|| : 0.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.389916 | | 7 1 | 1 1 | 1 | | 0.187453 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.376177 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.521686 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.573786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.090605 Printed all double excitations greater than 0.178300 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320385 8.718129 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320385 8.718121 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 -108.950255087778444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6109 % Double Excitation Contribution (+/-): 0.2640 % / 1.1251 % ||T1||/||T2|| : 8.4254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983377 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033498 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061374 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034914 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023572 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.064844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4048759661 11.0172354697 2 0.4179507725 11.3730190522 3 0.9616932679 26.1690050057 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.865764199577313 @@ 8 2 -108.852689393101841 @@ 8 3 -108.308946897704047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9793 % Double Excitation Contribution : 2.0207 % ||T1||/||T2|| : 6.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694416 | | 7 2 | 1 1 | 3 | | -0.694416 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007323 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007323 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009692 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010418 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009692 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010418 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012848 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008463 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017059 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014588 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013018 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021025 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014098 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015380 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006440 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013841 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007567 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007567 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015380 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006440 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012848 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008463 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013018 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021025 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017059 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014588 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014098 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013841 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009722 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007800 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009722 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007800 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008372 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009651 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006208 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010689 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022118 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006419 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014280 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022118 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011019 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007123 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008246 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014280 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005839 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006550 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005866 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009451 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006407 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006458 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005686 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011227 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011227 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009451 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006407 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022279 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022279 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006458 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010677 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005686 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008372 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009651 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006208 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010689 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006419 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014280 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014280 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022118 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022118 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011019 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007123 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008246 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005839 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006550 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005866 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009451 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006407 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006458 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006407 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005686 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011227 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011227 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009451 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022279 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006458 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005686 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022279 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010677 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012700 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008713 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007139 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020782 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008463 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014098 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006086 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016037 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011775 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007408 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007120 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012848 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017143 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005977 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019243 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010706 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012848 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012700 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008463 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014098 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010706 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005977 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017143 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008713 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007139 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006086 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016037 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007408 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007120 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020782 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019243 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.005686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3212 % Double Excitation Contribution : 3.6788 % ||T1||/||T2|| : 5.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689550 | | 7 2 | 1 1 | 3 | | 0.689550 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078378 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.047052 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078378 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.047052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0291 % Double Excitation Contribution : 99.9709 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.011760 | | 7 2 | 1 1 | 3 | | -0.011760 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682894 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.003413 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= 0.961693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405477 11.033581 2 0.418692 11.393184 3 0.965149 26.263045 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= 0.965149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405458 11.033079 2 0.418669 11.392562 3 0.965038 26.260007 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= 0.965038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405459 11.033095 2 0.418670 11.392582 3 0.965041 26.260106 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 -108.305599013428861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9794 % Double Excitation Contribution : 2.0206 % ||T1||/||T2|| : 6.9636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694399 | | 7 2 | 1 1 | 3 | | -0.694399 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007328 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007328 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009696 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010425 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009696 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010425 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012841 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008456 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017108 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014650 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013056 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021072 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014089 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015374 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006447 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013833 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007570 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007570 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015374 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006447 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012841 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008456 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013056 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021072 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017108 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014650 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014089 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013833 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009731 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007810 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009731 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007810 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008370 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009648 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006190 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010689 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022108 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006418 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014274 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022108 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010998 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007109 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008244 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014274 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005834 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006551 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005860 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009454 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006407 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006459 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011224 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011224 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009454 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006407 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022271 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022271 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006459 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010677 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008370 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009648 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006190 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010689 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006418 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014274 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014274 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022108 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022108 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010998 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007109 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008244 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005834 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006551 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005860 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009454 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006407 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006459 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006407 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011224 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011224 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009454 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022271 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006459 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022271 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010677 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012642 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008664 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007114 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020761 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008456 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014089 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006079 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016021 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011764 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007407 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007116 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012841 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017202 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005972 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019220 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010781 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012841 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012642 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008456 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014089 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010781 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005972 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017202 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008664 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007114 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006079 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016021 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007407 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007116 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020761 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019220 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.005686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3486 % Double Excitation Contribution : 3.6514 % ||T1||/||T2|| : 5.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689630 | | 7 2 | 1 1 | 3 | | 0.689630 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077551 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.046918 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077551 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.046918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0285 % Double Excitation Contribution : 99.9715 % ||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 | 6 | | 0.011656 | | 7 2 | 1 1 | 3 | | -0.011656 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682931 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.003374 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= 0.418670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407915 11.099935 2 0.421641 11.473447 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= 0.421641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407905 11.099651 2 0.421629 11.473105 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 -108.849011316022214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9818 % Double Excitation Contribution : 2.0182 % ||T1||/||T2|| : 6.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694337 | | 7 2 | 1 1 | 3 | | -0.694337 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007350 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007350 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009711 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010456 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009711 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010456 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012803 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008424 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017291 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014868 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013202 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021228 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014049 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015349 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006473 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013799 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007580 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007580 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015349 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006473 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012803 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008424 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013202 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021228 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017291 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014868 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014049 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013799 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009767 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007854 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009767 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007854 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008356 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009633 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006111 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010681 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022062 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006408 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014246 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022062 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010892 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007043 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008236 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014246 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005806 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006556 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005836 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009460 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006405 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006461 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011209 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011209 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009460 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006405 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022232 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022232 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006461 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010672 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008356 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009633 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006111 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010681 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006408 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014246 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014246 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022062 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022062 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010892 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007043 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008236 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005806 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006556 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005836 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009460 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006405 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006461 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006405 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011209 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011209 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009460 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022232 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006461 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022232 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010672 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012399 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008457 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007015 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020665 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008424 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014049 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006043 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015951 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011714 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007400 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007097 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012803 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017412 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005951 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019115 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011052 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012803 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012399 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008424 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014049 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011052 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005951 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017412 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008457 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007015 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006043 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015951 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007400 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007097 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020665 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019115 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.005683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4534 % Double Excitation Contribution : 3.5466 % ||T1||/||T2|| : 5.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.689938 | | 7 2 | 1 1 | 3 | | 0.689938 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.074399 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.046362 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.074399 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.046362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196421 Printed all double excitations greater than 0.037665 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407953 11.100958 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 -108.862687470892055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9818 % Double Excitation Contribution : 2.0182 % ||T1||/||T2|| : 6.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694337 | | 7 2 | 1 1 | 3 | | -0.694337 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007350 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007350 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009711 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010456 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009711 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010456 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012803 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008424 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017291 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014868 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013202 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021228 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014049 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015349 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006473 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013799 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007580 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007580 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015349 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006473 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012803 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008424 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013202 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021228 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017291 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014868 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014049 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013799 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009767 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007854 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009767 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007854 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008356 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009633 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006111 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010681 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022062 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006408 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014246 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022062 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010892 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007043 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008236 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014246 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005806 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006556 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005836 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009460 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006405 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006461 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011209 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011209 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009460 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006405 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022232 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022232 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006461 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010672 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008356 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009633 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006111 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010681 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006408 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014246 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014246 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022062 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022062 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010892 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007043 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008236 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005806 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006556 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005836 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009460 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006405 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006461 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006405 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011209 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011209 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009460 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022232 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006461 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022232 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010672 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012399 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008457 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007015 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020665 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008424 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014049 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006043 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015951 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011714 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007400 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007097 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012803 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017412 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005951 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019115 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011052 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012803 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012399 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008424 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014049 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011052 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005951 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017412 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008457 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007015 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006043 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015951 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007400 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007097 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020665 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019115 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.005683 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.884721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647670199 9.9258155249 2 0.3946155194 10.7380345146 3 0.8035396535 21.8654262388 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.905873145760225 @@ 8 2 -108.876024646198260 @@ 8 3 -108.467100512153394 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 : 99.4535 % Double Excitation Contribution (+/-): 0.0914 % / 0.4551 % ||T1||/||T2|| : 13.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697670 | | 7 2 | 1 1 | 3 | | 0.697670 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003976 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003976 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005137 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005458 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005137 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005458 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003486 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005643 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006507 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009340 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008614 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004236 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007544 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003671 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003671 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004236 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003486 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006997 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009340 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004243 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008614 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005643 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006507 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003044 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007544 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005126 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004084 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005126 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004084 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004246 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004727 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003012 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005477 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011402 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003399 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004196 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003215 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004279 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003720 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005639 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003480 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003717 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007106 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003714 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003056 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005929 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003374 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004141 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005625 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004687 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.004020 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006278 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003245 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005305 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004213 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002959 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003691 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013604 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003545 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004539 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010902 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003069 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005080 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003809 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004246 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004727 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003012 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005477 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003399 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003215 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007106 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004279 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003720 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011402 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005639 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003480 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003717 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003056 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003714 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004196 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005929 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004687 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003245 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003069 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003809 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005625 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003691 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013604 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003545 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004539 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.004020 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006278 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002959 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005305 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010902 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003374 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004141 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004213 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005080 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005891 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003818 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003726 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010318 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004345 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004213 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007011 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003267 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003106 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005412 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008151 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005921 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003950 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003534 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004791 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006661 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005517 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005866 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003006 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006474 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005058 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004345 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004791 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006661 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005891 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004213 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007011 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006997 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004243 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005058 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005517 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003006 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005866 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003818 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003726 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003267 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003106 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005412 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008151 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003950 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003534 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003044 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010318 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006474 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1163 % / 0.9484 % ||T1||/||T2|| : 9.6397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697566 | | 7 2 | 1 1 | 3 | | -0.697566 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039727 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023889 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039727 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1523 % Double Excitation Contribution (+/-): 0.4210 % / 98.4268 % ||T1||/||T2|| : 0.1080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.060762 | | 8 1 | 1 2 | 2 | | 0.088219 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689826 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.021469 Printed all double excitations greater than 0.198844 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= 0.803540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365091 9.934640 2 0.395089 10.750925 3 0.805474 21.918067 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= 0.805474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365084 9.934453 2 0.395080 10.750682 3 0.805430 21.916865 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.465210178905167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4542 % Double Excitation Contribution (+/-): 0.0912 % / 0.4546 % ||T1||/||T2|| : 13.4985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697663 | | 7 2 | 1 1 | 3 | | 0.697663 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003977 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003977 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005138 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005460 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005138 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005460 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003483 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005647 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006521 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009335 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008623 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004233 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002959 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007536 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003671 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003671 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004233 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002959 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003483 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006968 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009335 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004233 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008623 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005647 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006521 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003041 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007536 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005129 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004087 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005129 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004087 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004244 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004726 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003004 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005477 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011395 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003394 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004197 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003216 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004277 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003720 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005631 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003478 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003715 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004086 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007102 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003712 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003055 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003137 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005931 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003375 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004140 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005622 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004686 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.004006 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006266 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005300 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004211 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002958 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003668 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013580 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003544 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004535 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010895 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005079 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003807 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004244 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004726 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003004 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005477 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003394 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003216 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007102 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004277 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003720 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011395 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005631 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003478 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003715 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004086 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003055 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003712 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004197 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003137 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005931 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004686 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003807 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005622 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003668 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013580 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003544 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004535 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.004006 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006266 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002958 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005300 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010895 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003375 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004140 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004211 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005079 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005880 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003814 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003720 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010306 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004342 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003144 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004209 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007007 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003263 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003101 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005410 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008146 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005915 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003950 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003532 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004789 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006657 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005489 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005881 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003004 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006466 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005074 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004342 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004789 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006657 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005880 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003144 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004209 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007007 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006968 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004233 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005074 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005489 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003004 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005881 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003814 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003720 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003263 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003101 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005410 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008146 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003950 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003532 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003041 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010306 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006466 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005915 | +=============================================================================+ 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 : 10.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9413 % Double Excitation Contribution (+/-): 0.1161 % / 0.9426 % ||T1||/||T2|| : 9.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697575 | | 7 2 | 1 1 | 3 | | -0.697575 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039422 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023833 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039422 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1579 % Double Excitation Contribution (+/-): 0.4191 % / 98.4229 % ||T1||/||T2|| : 0.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.060968 | | 8 1 | 1 2 | 2 | | 0.088405 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689811 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.021521 Printed all double excitations greater than 0.198839 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= 0.395080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366426 9.970951 2 0.397056 10.804442 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= 0.397056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366421 9.970811 2 0.397049 10.804263 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 -108.873590803761971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4569 % Double Excitation Contribution (+/-): 0.0905 % / 0.4527 % ||T1||/||T2|| : 13.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697618 | | 7 2 | 1 1 | 3 | | 0.697618 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003984 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003984 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005143 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005466 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005143 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005466 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003476 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005680 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006568 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009336 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008649 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004224 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002965 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007511 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003670 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003670 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004224 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002965 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003476 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006867 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009336 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004192 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008649 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005680 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006568 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003024 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007511 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005141 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004099 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005141 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004099 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004242 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004719 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002977 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005475 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011371 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003378 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004188 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003218 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004267 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003716 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005596 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003456 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003711 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007089 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003689 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003049 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005939 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003380 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004138 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005616 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004684 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003944 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006218 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005278 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004206 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002955 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003591 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013466 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003533 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004510 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010872 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005076 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003803 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004242 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004719 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002977 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005475 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003378 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003218 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007089 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004267 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003716 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011371 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005596 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003456 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003711 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003049 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003689 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004188 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005939 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004684 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003803 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005616 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003591 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013466 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003533 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004510 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003944 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006218 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002955 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005278 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010872 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003380 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004138 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004206 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005076 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005806 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003769 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003697 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010261 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004334 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004196 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006992 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003252 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003088 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005390 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008123 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005895 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003949 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003526 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004784 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006642 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005371 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005934 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002998 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006437 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005129 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004334 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004784 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006642 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005806 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004196 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006992 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006867 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004192 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005129 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005371 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002998 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005934 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003769 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003697 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003252 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003088 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005390 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008123 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003949 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003526 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003024 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010261 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006437 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9662 % Double Excitation Contribution (+/-): 0.1151 % / 0.9187 % ||T1||/||T2|| : 9.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697614 | | 7 2 | 1 1 | 3 | | -0.697614 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.038191 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023608 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.038191 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020335 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366499 9.972957 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 -108.904140746283588 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 : 99.4569 % Double Excitation Contribution (+/-): 0.0905 % / 0.4527 % ||T1||/||T2|| : 13.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697618 | | 7 2 | 1 1 | 3 | | 0.697618 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003984 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003984 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005143 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005466 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005143 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005466 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003476 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005680 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006568 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009336 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008649 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004224 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002965 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007511 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003670 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003670 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004224 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002965 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003476 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006867 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009336 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004192 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008649 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005680 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006568 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003024 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007511 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005141 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004099 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005141 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004099 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004242 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004719 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002977 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005475 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011371 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003378 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004188 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003218 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004267 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003716 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005596 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003456 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003711 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007089 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003689 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003049 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005939 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003380 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004138 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005616 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004684 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003944 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006218 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005278 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004206 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002955 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003591 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013466 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003533 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004510 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010872 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005076 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003803 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004242 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004719 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002977 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005475 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003378 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003218 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007089 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004267 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003716 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011371 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005596 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003456 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003711 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003049 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003689 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004188 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005939 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004684 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003803 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005616 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003591 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013466 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003533 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004510 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003944 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006218 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002955 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005278 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010872 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003380 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004138 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004206 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005076 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005806 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003769 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003697 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010261 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004334 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004196 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006992 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003252 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003088 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005390 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008123 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005895 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003949 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003526 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004784 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006642 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005371 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005934 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002998 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006437 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005129 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004334 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004784 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006642 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005806 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004196 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006992 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006867 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004192 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005129 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005371 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002998 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005934 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003769 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003697 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003252 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003088 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005390 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008123 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003949 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003526 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003024 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010261 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006437 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002948 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9547361497 Total MP2 energy: -109.2539563460 Total CC2 energy: -109.2581769639 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9507417 | 25.87100 | 208663.672 | 93.96 | | ^1Ag | 2 | 1.0008411 | 27.23427 | 219659.221 | 95.95 | | ^1Ag | 3 | 1.0664786 | 29.02036 | 234065.003 | 94.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8841495 | 24.05893 | 194048.376 | 99.07 | | ^3Ag | 2 | 0.9670730 | 26.31540 | 212247.992 | 98.76 | | ^3Ag | 3 | 0.9993872 | 27.19471 | 219340.128 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5452337 | 14.83656 | 119664.966 | 93.59 | | ^1B3u | 2 | 1.0104404 | 27.49548 | 221766.024 | 95.11 | | ^1B3u | 3 | 1.0666208 | 29.02423 | 234096.208 | 98.14 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4402891 | 11.98088 | 96632.281 | 98.67 | | ^3B3u | 2 | 0.9858140 | 26.82536 | 216361.154 | 98.57 | | ^3B3u | 3 | 1.0251504 | 27.89576 | 224994.513 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5452337 | 14.83656 | 119664.966 | 93.59 | | ^1B2u | 2 | 1.0104404 | 27.49548 | 221766.024 | 95.11 | | ^1B2u | 3 | 1.0666208 | 29.02423 | 234096.208 | 98.14 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4402891 | 11.98088 | 96632.281 | 98.67 | | ^3B2u | 2 | 0.9858140 | 26.82536 | 216361.154 | 98.57 | | ^3B2u | 3 | 1.0251504 | 27.89576 | 224994.513 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0745605 | 29.24028 | 235838.771 | 96.39 | | ^1B1g | 2 | 1.0777911 | 29.32819 | 236547.808 | 96.75 | | ^1B1g | 3 | 1.6198735 | 44.07900 | 355521.144 | 6.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0528845 | 28.65045 | 231081.438 | 99.15 | | ^3B1g | 2 | 1.0780794 | 29.33603 | 236611.078 | 99.00 | | ^3B1g | 3 | 1.6228594 | 44.16025 | 356176.457 | 18.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4384271 | 11.93021 | 96223.617 | 98.17 | | ^1B1u | 2 | 0.6501514 | 17.69152 | 142691.741 | 97.90 | | ^1B1u | 3 | 0.8297049 | 22.57742 | 182099.183 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3333134 | 9.06992 | 73153.845 | 99.61 | | ^3B1u | 2 | 0.3780180 | 10.28639 | 82965.362 | 99.58 | | ^3B1u | 3 | 0.7833111 | 21.31498 | 171916.919 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3778374 | 10.28148 | 82925.721 | 95.84 | | ^1B2g | 2 | 0.9161801 | 24.93053 | 201078.289 | 97.12 | | ^1B2g | 3 | 1.1113328 | 30.24090 | 243909.351 | 91.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3245038 | 8.83020 | 71220.345 | 98.97 | | ^3B2g | 2 | 0.8838580 | 24.05100 | 193984.401 | 99.25 | | ^3B2g | 3 | 1.0950248 | 29.79714 | 240330.160 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3778374 | 10.28148 | 82925.721 | 95.84 | | ^1B3g | 2 | 0.9161801 | 24.93053 | 201078.289 | 97.12 | | ^1B3g | 3 | 1.1113328 | 30.24090 | 243909.351 | 91.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3245038 | 8.83020 | 71220.345 | 98.97 | | ^3B3g | 2 | 0.8838580 | 24.05100 | 193984.401 | 99.25 | | ^3B3g | 3 | 1.0950248 | 29.79714 | 240330.160 | 98.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4186025 | 11.39075 | 91872.621 | 98.55 | | ^1Au | 2 | 0.4384269 | 11.93020 | 96223.592 | 98.17 | | ^1Au | 3 | 1.2594931 | 34.27255 | 276426.779 | 94.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3780184 | 10.28640 | 82965.455 | 99.58 | | ^3Au | 2 | 0.4155230 | 11.30696 | 91196.751 | 99.43 | | ^3Au | 3 | 1.2443544 | 33.86061 | 273104.230 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3074353126 2 ^1Ag -108.2573359036 3 ^1Ag -108.1916983296 1 ^3Ag -108.3740274988 2 ^3Ag -108.2911039477 3 ^3Ag -108.2587897967 1 ^1B3u -108.7129432563 2 ^1B3u -108.2477366003 3 ^1B3u -108.1915561474 1 ^3B3u -108.8178878924 2 ^3B3u -108.2723629995 3 ^3B3u -108.2330265238 1 ^1B2u -108.7129432563 2 ^1B2u -108.2477366003 3 ^1B2u -108.1915561474 1 ^3B2u -108.8178878924 2 ^3B2u -108.2723629995 3 ^3B2u -108.2330265238 1 ^1B1g -108.1836164485 2 ^1B1g -108.1803858393 3 ^1B1g -107.6383034293 1 ^3B1g -108.2052924499 2 ^3B1g -108.1800975580 3 ^3B1g -107.6353176023 1 ^1B1u -108.8197499018 2 ^1B1u -108.6080255472 3 ^1B1u -108.4284720313 1 ^3B1u -108.9248635180 2 ^3B1u -108.8801589570 3 ^3B1u -108.4748658399 1 ^1B2g -108.8803395733 2 ^1B2g -108.3419968580 3 ^1B2g -108.1468441798 1 ^3B2g -108.9336731902 2 ^3B2g -108.3743189914 3 ^3B2g -108.1631521715 1 ^1B3g -108.8803395733 2 ^1B3g -108.3419968580 3 ^1B3g -108.1468441798 1 ^3B3g -108.9336731902 2 ^3B3g -108.3743189914 3 ^3B3g -108.1631521715 1 ^1Au -108.8395744971 2 ^1Au -108.8197500155 3 ^1Au -107.9986838757 1 ^3Au -108.8801585311 2 ^3Au -108.8426539878 3 ^3Au -108.0138225216 Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2581769639 Total CCSD energy: -109.2591596574 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8112478 | 22.07517 | 178048.303 | 1.90 | | ^1Ag | 2 | 0.8564024 | 23.30390 | 187958.605 | 7.27 | | ^1Ag | 3 | 0.9496929 | 25.84246 | 208433.495 | 88.30 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8129657 | 22.12192 | 178425.356 | 0.69 | | ^3Ag | 2 | 0.8787752 | 23.91269 | 192868.870 | 98.48 | | ^3Ag | 3 | 0.9624845 | 26.19054 | 211240.939 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5274885 | 14.35369 | 115770.334 | 86.28 | | ^1B3u | 2 | 0.8732187 | 23.76149 | 191649.356 | 8.66 | | ^1B3u | 3 | 0.9373034 | 25.50532 | 205714.322 | 3.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4341874 | 11.81484 | 95293.116 | 98.12 | | ^3B3u | 2 | 0.7914000 | 21.53509 | 173692.215 | 3.45 | | ^3B3u | 3 | 0.8659807 | 23.56453 | 190060.795 | 3.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5274885 | 14.35369 | 115770.334 | 86.28 | | ^1B2u | 2 | 0.8732187 | 23.76149 | 191649.356 | 8.66 | | ^1B2u | 3 | 0.9373034 | 25.50532 | 205714.322 | 3.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4341874 | 11.81484 | 95293.116 | 98.12 | | ^3B2u | 2 | 0.7914000 | 21.53509 | 173692.215 | 3.45 | | ^3B2u | 3 | 0.8659807 | 23.56453 | 190060.795 | 3.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8364303 | 22.76043 | 183575.236 | 0.30 | | ^1B1g | 2 | 0.8842109 | 24.06060 | 194061.852 | 0.00 | | ^1B1g | 3 | 0.9623041 | 26.18563 | 211201.337 | 19.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8070835 | 21.96186 | 177134.361 | 0.00 | | ^3B1g | 2 | 0.8129661 | 22.12193 | 178425.431 | 0.69 | | ^3B1g | 3 | 0.8708534 | 23.69713 | 191130.234 | 2.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4273616 | 11.62910 | 93795.024 | 96.79 | | ^1B1u | 2 | 0.6520831 | 17.74408 | 143115.696 | 97.07 | | ^1B1u | 3 | 0.8324241 | 22.65141 | 182695.966 | 94.00 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3188027 | 8.67506 | 69969.099 | 99.51 | | ^3B1u | 2 | 0.3687625 | 10.03454 | 80934.023 | 99.48 | | ^3B1u | 3 | 0.7785154 | 21.18448 | 170864.375 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3757168 | 10.22377 | 82460.307 | 94.25 | | ^1B2g | 2 | 0.8974757 | 24.42156 | 196973.151 | 90.92 | | ^1B2g | 3 | 0.9607793 | 26.14414 | 210866.685 | 40.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3216595 | 8.75280 | 70596.093 | 98.80 | | ^3B2g | 2 | 0.8677734 | 23.61331 | 190454.240 | 97.69 | | ^3B2g | 3 | 0.9115295 | 24.80398 | 200057.591 | 26.49 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3757168 | 10.22377 | 82460.307 | 94.25 | | ^1B3g | 2 | 0.8974757 | 24.42156 | 196973.151 | 90.92 | | ^1B3g | 3 | 0.9607793 | 26.14414 | 210866.685 | 40.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3216595 | 8.75280 | 70596.093 | 98.80 | | ^3B3g | 2 | 0.8677734 | 23.61331 | 190454.240 | 97.69 | | ^3B3g | 3 | 0.9115295 | 24.80398 | 200057.591 | 26.49 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4121734 | 11.21581 | 90461.614 | 98.00 | | ^1Au | 2 | 0.4273613 | 11.62909 | 93794.968 | 96.79 | | ^1Au | 3 | 1.0648443 | 28.97589 | 233706.299 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3687624 | 10.03453 | 80933.980 | 99.48 | | ^3Au | 2 | 0.4026010 | 10.95533 | 88360.715 | 99.09 | | ^3Au | 3 | 0.8847207 | 24.07447 | 194173.739 | 1.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4479118911 2 ^1Ag -108.4027572310 3 ^1Ag -108.3094667697 1 ^3Ag -108.4461939092 2 ^3Ag -108.3803844200 3 ^3Ag -108.2966751130 1 ^1B3u -108.7316711978 2 ^1B3u -108.3859409340 3 ^1B3u -108.3218562332 1 ^3B3u -108.8249722691 2 ^3B3u -108.4677596866 3 ^3B3u -108.3931789510 1 ^1B2u -108.7316711978 2 ^1B2u -108.3859409340 3 ^1B2u -108.3218562332 1 ^3B2u -108.8249722691 2 ^3B2u -108.4677596866 3 ^3B2u -108.3931789510 1 ^1B1g -108.4227293318 2 ^1B1g -108.3749487933 3 ^1B1g -108.2968555524 1 ^3B1g -108.4520761176 2 ^3B1g -108.4461935690 3 ^3B1g -108.3883062284 1 ^1B1u -108.8317980780 2 ^1B1u -108.6070765595 3 ^1B1u -108.4267355795 1 ^3B1u -108.9403569806 2 ^3B1u -108.8903971119 3 ^3B1u -108.4806442754 1 ^1B2g -108.8834428492 2 ^1B2g -108.3616839391 3 ^1B2g -108.2983803394 1 ^3B2g -108.9375001855 2 ^3B2g -108.3913862839 3 ^3B2g -108.3476301967 1 ^1B3g -108.8834428492 2 ^1B3g -108.3616839391 3 ^1B3g -108.2983803394 1 ^3B3g -108.9375001855 2 ^3B3g -108.3913862839 3 ^3B3g -108.3476301967 1 ^1Au -108.8469862143 2 ^1Au -108.8317983362 3 ^1Au -108.1943154001 1 ^3Au -108.8903973070 2 ^3Au -108.8565586113 3 ^3Au -108.3744389953 Total SCF energy: -108.9547361497 Total RSTAR energy: -109.2591596574 Total CC3 energy: -109.2706401656 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7413765 | 20.17388 | 162713.330 | 0.93 | | ^1Ag | 2 | 0.7492443 | 20.38797 | 164440.112 | 0.41 | | ^1Ag | 3 | 0.7768144 | 21.13819 | 170491.042 | 2.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7459552 | 20.29847 | 163718.239 | 0.40 | | ^3Ag | 2 | 0.8756553 | 23.82779 | 192184.123 | 97.89 | | ^3Ag | 3 | 0.9137784 | 24.86517 | 200551.169 | 23.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5210587 | 14.17873 | 114359.175 | 80.52 | | ^1B3u | 2 | 0.7843748 | 21.34392 | 172150.362 | 11.05 | | ^1B3u | 3 | 0.8502565 | 23.13666 | 186609.731 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4334571 | 11.79497 | 95132.844 | 97.53 | | ^3B3u | 2 | 0.7072698 | 19.24579 | 155227.768 | 1.99 | | ^3B3u | 3 | 0.7675038 | 20.88484 | 168447.610 | 4.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5210587 | 14.17873 | 114359.175 | 80.52 | | ^1B2u | 2 | 0.7843748 | 21.34392 | 172150.362 | 11.05 | | ^1B2u | 3 | 0.8502565 | 23.13666 | 186609.731 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4334571 | 11.79497 | 95132.844 | 97.53 | | ^3B2u | 2 | 0.7072698 | 19.24579 | 155227.768 | 1.99 | | ^3B2u | 3 | 0.7675038 | 20.88484 | 168447.610 | 4.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7492420 | 20.38791 | 164439.608 | 0.21 | | ^1B1g | 2 | 0.8197540 | 22.30664 | 179915.197 | 0.00 | | ^1B1g | 3 | 0.8884022 | 24.17465 | 194981.735 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7179142 | 19.53544 | 157563.960 | 0.00 | | ^3B1g | 2 | 0.7459549 | 20.29847 | 163718.184 | 0.40 | | ^3B1g | 3 | 0.7983983 | 21.72552 | 175228.175 | 1.22 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4216290 | 11.47311 | 92536.861 | 96.45 | | ^1B1u | 2 | 0.6258665 | 17.03069 | 137361.809 | 96.73 | | ^1B1u | 3 | 0.8291643 | 22.56271 | 181980.523 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3184271 | 8.66484 | 69886.677 | 99.48 | | ^3B1u | 2 | 0.3665060 | 9.97313 | 80438.762 | 99.46 | | ^3B1u | 3 | 0.7699261 | 20.95075 | 168979.244 | 93.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3742124 | 10.18284 | 82130.125 | 93.11 | | ^1B2g | 2 | 0.8777950 | 23.88602 | 192653.735 | 61.34 | | ^1B2g | 3 | 0.9038046 | 24.59377 | 198362.172 | 55.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3203851 | 8.71812 | 70316.396 | 98.61 | | ^3B2g | 2 | 0.8300128 | 22.58580 | 182166.752 | 20.52 | | ^3B2g | 3 | 0.8581391 | 23.35115 | 188339.772 | 94.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3742124 | 10.18284 | 82130.125 | 93.11 | | ^1B3g | 2 | 0.8777950 | 23.88602 | 192653.735 | 61.34 | | ^1B3g | 3 | 0.9038046 | 24.59377 | 198362.172 | 55.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3203851 | 8.71812 | 70316.396 | 98.61 | | ^3B3g | 2 | 0.8300128 | 22.58580 | 182166.752 | 20.52 | | ^3B3g | 3 | 0.8581391 | 23.35115 | 188339.772 | 94.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4079527 | 11.10096 | 89535.266 | 97.98 | | ^1Au | 2 | 0.4216288 | 11.47310 | 92536.835 | 96.45 | | ^1Au | 3 | 0.9650412 | 26.26011 | 211802.049 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3664994 | 9.97296 | 80437.324 | 99.46 | | ^3Au | 2 | 0.3970494 | 10.80426 | 87142.262 | 98.97 | | ^3Au | 3 | 0.8054300 | 21.91686 | 176771.448 | 1.16 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5292636793 2 ^1Ag -108.5213958787 3 ^1Ag -108.4938258154 1 ^3Ag -108.5246849743 2 ^3Ag -108.3949848626 3 ^3Ag -108.3568617958 1 ^1B3u -108.7495814216 2 ^1B3u -108.4862653934 3 ^1B3u -108.4203836597 1 ^3B3u -108.8371830329 2 ^3B3u -108.5633704055 3 ^3B3u -108.5031363769 1 ^1B2u -108.7495814216 2 ^1B2u -108.4862653934 3 ^1B2u -108.4203836597 1 ^3B2u -108.8371830329 2 ^3B2u -108.5633704055 3 ^3B2u -108.5031363769 1 ^1B1g -108.5213981762 2 ^1B1g -108.4508862015 3 ^1B1g -108.3822380060 1 ^3B1g -108.5527259349 2 ^3B1g -108.5246852248 3 ^3B1g -108.4722418471 1 ^1B1u -108.8490111994 2 ^1B1u -108.6447737059 3 ^1B1u -108.4414758851 1 ^3B1u -108.9522130314 2 ^3B1u -108.9041341941 3 ^3B1u -108.5007140700 1 ^1B2g -108.8964277770 2 ^1B2g -108.3928451525 3 ^1B2g -108.3668355986 1 ^3B2g -108.9502550878 2 ^3B2g -108.4406273652 3 ^3B2g -108.4125010164 1 ^1B3g -108.8964277770 2 ^1B3g -108.3928451525 3 ^1B3g -108.3668355986 1 ^3B3g -108.9502550878 2 ^3B3g -108.4406273652 3 ^3B3g -108.4125010164 1 ^1Au -108.8626874709 2 ^1Au -108.8490113160 3 ^1Au -108.3055990134 1 ^3Au -108.9041407463 2 ^3Au -108.8735908038 3 ^3Au -108.4652101789 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1362.240 269.410 Date and time (Linux) : Wed Oct 9 09:12:22 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 42 seconds Total wall time used in DALTON: 4 minutes 29 seconds Date and time (Linux) : Wed Oct 9 09:12:22 2019 Host name : nazare014.cluster