************************************************************************ *************** 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 09:02:59 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.313465 0.000000 1.000000 0.000000 IC 3.313465 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 152522.82 MHz ( 5.087614 cm-1) @ Nuclear repulsion energy : 37.692307692308 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: 0.05 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 -15.939387 -1.439101 -0.315847 Huckel EHT eigenvalues for symmetry : 2 -0.744600 Huckel EHT eigenvalues for symmetry : 3 -0.744600 Huckel EHT eigenvalues for symmetry : 5 -15.733567 -0.770915 -0.078782 Huckel EHT eigenvalues for symmetry : 6 -0.272800 Huckel EHT eigenvalues for symmetry : 7 -0.272800 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:02:59 2019 Host name : nazare077.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 -106.641068858 4.35D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.961090 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.440935462 9.40D-01 -8.00D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.922829 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -107.477628468 1.78D-01 -3.67D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934008 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -107.480223663 2.72D-02 -2.60D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934400 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -107.480298556 2.75D-03 -7.49D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934445 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -107.480299404 2.80D-04 -8.48D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934449 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -107.480299412 1.46D-05 -7.39D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934449 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -107.480299412 7.32D-07 -1.37D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -107.480299411835 7.32D-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 -15.70280997 -1.66937807 -0.64622683 0.71693870 0.87765268 1.68320194 2.94556581 3.84920891 2 B3u -0.88595184 0.70007234 2.47587013 3 B2u -0.88595184 0.70007234 2.47587013 4 B1g 1.68320194 5 B1u -15.59674818 -0.61745789 0.62618030 1.60172704 2.39433832 2.65458270 4.79856067 7.40120432 6 B2g 0.43147648 1.24273442 3.76438691 7 B3g 0.43147648 1.24273442 3.76438691 8 Au 2.65458270 E(LUMO) : 0.43147648 au (symmetry 6) - E(HOMO) : -0.61745789 au (symmetry 5) ------------------------------------------ gap : 1.04893438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -107.480299411835 @ Nuclear repulsion: 37.692307692308 @ Electronic energy: -145.172607104142 @ Final gradient norm: 0.000000732022 Date and time (Linux) : Wed Oct 9 09:02:59 2019 Host name : nazare077.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 0.6988 -0.1329 0.0730 0.1060 -0.2649 0.0000 0.6504 2 N :s -0.0023 0.5296 0.3073 0.3852 -1.2211 0.0000 1.3781 3 N :s 0.0052 -0.1828 0.1825 -0.0113 1.8019 -0.0000 -1.3684 4 N :pz -0.0144 -0.4856 0.7410 -0.5127 -0.3498 0.0000 0.1740 5 N :pz 0.0058 0.2063 -0.1471 1.6818 0.0127 0.0000 0.9320 6 N :dxx -0.0024 -0.0064 0.0070 0.0046 -0.1176 -0.2885 0.4041 7 N :dyy -0.0024 -0.0064 0.0070 0.0046 -0.1176 0.2885 0.4041 8 N :dzz 0.0033 0.0465 -0.0478 -0.0325 -0.2571 -0.0000 -0.5113 Orbital 8 1 N :s 0.9259 2 N :s 4.1732 3 N :s -1.7426 4 N :pz 0.5798 5 N :pz 0.0416 6 N :dxx -0.3824 7 N :dyy -0.3824 8 N :dzz -1.0957 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7040 0.7123 0.6424 2 N :px -0.1945 -0.9417 -0.4318 3 N :dxz -0.0530 -0.0675 0.7240 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7040 0.7123 0.6424 2 N :py -0.1945 -0.9417 -0.4318 3 N :dyz -0.0530 -0.0675 0.7240 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5771 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7166 -0.0115 -0.0300 -0.5614 -0.0619 0.0000 -0.1670 2 N :s 0.0244 0.5345 0.2498 -2.0864 -0.6343 -0.0000 1.0999 3 N :s -0.0006 -0.0644 15.1254 20.7850 11.3758 0.0000 13.9014 4 N :pz -0.0122 0.3904 0.1436 -0.8965 0.2326 -0.0000 -0.2514 5 N :pz 0.0023 0.0446 -5.4252 -5.1965 -3.5120 -0.0000 -3.7526 6 N :dxx -0.0019 0.0055 -0.0327 -0.1006 -0.3242 -0.5007 -0.8311 7 N :dyy -0.0019 0.0055 -0.0327 -0.1006 -0.3242 0.5007 -0.8311 8 N :dzz 0.0002 0.0004 0.0221 -0.1065 0.3420 0.0000 -0.5695 Orbital 8 1 N :s 2.3310 2 N :s 7.8234 3 N :s -5.0949 4 N :pz -3.7885 5 N :pz 1.7732 6 N :dxx -0.3029 7 N :dyy -0.3029 8 N :dzz 0.5376 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.4749 -0.9793 -2.1525 2 N :px 1.1770 1.9497 0.2179 3 N :dxz -0.0110 -0.3417 1.5579 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.4749 -0.9793 -2.1525 2 N :py 1.1770 1.9497 0.2179 3 N :dyz -0.0110 -0.3417 1.5579 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.0014 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:02:59 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -15.7028 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5967 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 : -107.6968272681898071 Iter. 1: Coupled cluster CC2 energy : -107.6968194388976201 Iter. 2: Coupled cluster CC2 energy : -107.6974701533554253 Iter. 3: Coupled cluster CC2 energy : -107.6975005093070195 Iter. 4: Coupled cluster CC2 energy : -107.6974967072681721 Iter. 5: Coupled cluster CC2 energy : -107.6974968011007121 Iter. 6: Coupled cluster CC2 energy : -107.6974968400964343 Iter. 7: Coupled cluster CC2 energy : -107.6974968389294958 CC2 energy converged to within 0.10D-07 is -107.697496838929 Final 2-norm of the CC vector function: 5.82753337D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.4802994118 Total MP2 energy: -107.6968272682 Total CC2 energy: -107.6974968389 +--------------------------------------------+ ! 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. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8938304564 24.3223639671 2 0.9748252683 26.5263449125 3 1.1016987266 29.9787473332 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.803666382550887 @@ 1 2 -106.722671570658633 @@ 1 3 -106.595798112328012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4492 % Double Excitation Contribution : 2.5508 % ||T1||/||T2|| : 6.1809 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 | | -0.212129 | | 5 5 | 1 1 | 15 | | 0.941815 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.043410 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.033679 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.047305 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.050587 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.036523 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.050587 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.036523 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.038353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197433 Printed all double excitations greater than 0.031942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6414 % Double Excitation Contribution : 3.3586 % ||T1||/||T2|| : 5.3641 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 | | 0.934331 | | 5 5 | 1 1 | 15 | | 0.237352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.040006 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.041151 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.041151 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.040184 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.063123 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.041256 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.063123 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.041256 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.045456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.036653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9772 % Double Excitation Contribution : 3.0228 % ||T1||/||T2|| : 5.6641 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 | | 0.957222 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039795 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039795 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.055099 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.039565 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.055099 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.039565 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.043087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034772 -------------------------- 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. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7907462407 21.5172997696 2 0.9571946558 26.0465915421 3 1.0137443901 27.5853880910 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.906750598182001 @@ 1 2 -106.740302183150376 @@ 1 3 -106.683752448782542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5943 % Double Excitation Contribution (+/-): 0.1173 % / 0.2884 % ||T1||/||T2|| : 15.6681 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 | | -0.470991 | | 5 5 | 1 1 | 15 | | 0.851801 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.015412 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.015412 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7362 % Double Excitation Contribution (+/-): 0.3893 % / 0.8745 % ||T1||/||T2|| : 8.8390 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 | | 0.878728 | | 5 5 | 1 1 | 15 | | 0.442930 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.028261 | | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.022812 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.022812 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025512 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025512 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.031514 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.031514 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.023418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0334 % Double Excitation Contribution (+/-): 0.3307 % / 0.6359 % ||T1||/||T2|| : 10.1220 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 | | 0.904250 | | 2 2 | 1 1 | 11 | | -0.235501 | | 3 3 | 1 1 | 13 | | -0.235501 | | 5 5 | 1 1 | 15 | | 0.229388 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.020280 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.025912 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.025912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019663 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6764370630 18.4067888150 2 0.9121612720 24.8211708335 3 1.2138644325 33.0309314503 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.021059775936010 @@ 2 2 -106.785335566942010 @@ 2 3 -106.483632406474200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2725 % Double Excitation Contribution : 2.7275 % ||T1||/||T2|| : 5.9720 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 | | 0.977873 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.074489 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040874 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.057200 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039582 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4448 % Double Excitation Contribution : 2.5552 % ||T1||/||T2|| : 6.1754 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 | | 0.981724 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.055333 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037508 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043754 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.052661 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.037306 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.053396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4910 % Double Excitation Contribution : 2.5090 % ||T1||/||T2|| : 6.2335 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 | | 0.983317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046391 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.054151 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.060217 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.056510 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.033243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031679 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5704311233 15.5222204606 2 0.8836812577 24.0461902211 3 1.1948415856 32.5132934571 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.127065715660393 @@ 2 2 -106.813815581277694 @@ 2 3 -106.502655253281119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1539 % / 0.4530 % ||T1||/||T2|| : 12.7978 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 | | 0.982113 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.017517 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017742 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.017711 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025871 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018591 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2555 % Double Excitation Contribution (+/-): 0.2062 % / 0.5383 % ||T1||/||T2|| : 11.5462 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 | | 0.988329 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.018899 | | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018344 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021186 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.026269 | | 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.018061 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3157 % Double Excitation Contribution (+/-): 0.1584 % / 0.5259 % ||T1||/||T2|| : 12.0474 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 | | 0.987898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.019410 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.023093 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.026861 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.022212 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016544 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6764370630 18.4067888150 2 0.9121612720 24.8211708335 3 1.2138644325 33.0309314503 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.021059775935996 @@ 3 2 -106.785335566941995 @@ 3 3 -106.483632406474200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2725 % Double Excitation Contribution : 2.7275 % ||T1||/||T2|| : 5.9720 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 | | 0.977873 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.057200 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039582 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.074489 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040874 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4448 % Double Excitation Contribution : 2.5552 % ||T1||/||T2|| : 6.1754 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 | | 0.981724 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.055333 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037306 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043754 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.053396 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.037508 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.052661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4910 % Double Excitation Contribution : 2.5090 % ||T1||/||T2|| : 6.2335 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 | | 0.983317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.060217 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046391 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.056510 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.054151 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.033243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031679 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5704311233 15.5222204606 2 0.8836812577 24.0461902211 3 1.1948415856 32.5132934571 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.127065715660393 @@ 3 2 -106.813815581277680 @@ 3 3 -106.502655253281119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3931 % Double Excitation Contribution (+/-): 0.1539 % / 0.4530 % ||T1||/||T2|| : 12.7978 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 | | 0.982113 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025871 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018591 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.017517 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017742 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020278 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.017711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199392 Printed all double excitations greater than 0.015580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2555 % Double Excitation Contribution (+/-): 0.2062 % / 0.5383 % ||T1||/||T2|| : 11.5462 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 | | 0.988329 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.018899 | | 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018061 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021186 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026354 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018344 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3157 % Double Excitation Contribution (+/-): 0.1584 % / 0.5259 % ||T1||/||T2|| : 12.0474 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 | | 0.987898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.022212 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.023093 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024801 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.026861 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.019410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016544 ******************************************************************************* -------------------------- 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.148 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1448658761 31.1533852228 2 1.1498523143 31.2890731098 3 1.7834841344 48.5310720128 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.552630962850884 @@ 4 2 -106.547644524603200 @@ 4 3 -105.914012704557777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0954 % Double Excitation Contribution : 1.9046 % ||T1||/||T2|| : 7.1767 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 | | 0.700329 | | 3 2 | 1 1 | 3 | | 0.700329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.034378 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.031305 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.034378 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.031305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1882 % Double Excitation Contribution : 1.8118 % ||T1||/||T2|| : 7.3616 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 | | -0.700670 | | 3 2 | 1 1 | 3 | | 0.700670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.029554 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.029554 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.029554 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.029554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6949 % Double Excitation Contribution : 3.3051 % ||T1||/||T2|| : 5.4089 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 | | 0.980741 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.105411 | | 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.049956 | | 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.049956 | | 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.040660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 ******************************************************************************* -------------------------- 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.889 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1228622340 30.5546356644 2 1.1514077651 31.3313990787 3 1.7666115205 48.0719448337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.574634604921627 @@ 4 2 -106.546089073821605 @@ 4 3 -105.930885318441312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.1212 % / 0.3984 % ||T1||/||T2|| : 13.8369 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 | | 0.705189 | | 3 2 | 1 1 | 3 | | 0.705189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004066 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003530 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.003965 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004066 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003530 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003568 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003022 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003568 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.003965 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003022 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.003807 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007847 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005678 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009654 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005437 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003644 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006036 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009033 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.005312 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009382 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003892 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005678 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009654 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003644 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.003807 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005437 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007847 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004379 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006294 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004379 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008740 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006294 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.004454 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.008572 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009991 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006036 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009033 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009382 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.005312 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003892 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.004454 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.008572 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009991 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004251 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005448 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004355 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.013764 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003361 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003679 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.009414 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.010814 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003265 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.012231 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005461 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.002981 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008266 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008060 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.011562 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003593 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004606 | | 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.003297 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005024 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.006722 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005461 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003593 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004606 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004251 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005448 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004355 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009414 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010814 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.013764 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.002981 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008266 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003265 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008060 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.011562 | | 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.003297 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005024 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.006722 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003361 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.012231 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003679 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.003381 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.002999 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008350 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003878 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003381 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003235 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.002999 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008350 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003878 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003235 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003836 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003836 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004032 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005954 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004576 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007532 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.005702 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003501 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003395 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006257 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003160 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003501 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004032 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005954 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004576 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003395 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006257 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007532 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.005702 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.002883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4243 % Double Excitation Contribution (+/-): 0.1233 % / 0.4524 % ||T1||/||T2|| : 13.1412 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 | | -0.705066 | | 3 2 | 1 1 | 3 | | 0.705066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016434 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.016434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.1673 % / 0.4718 % ||T1||/||T2|| : 12.4681 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 | | 0.992966 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | -0.016955 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | -0.016955 | | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.024452 | | 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017554 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.024452 | | 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.020185 | | 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015990 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8661801339 23.5699604182 2 0.8685279848 23.6338486902 3 0.9611776058 26.1549731243 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.831316705043051 @@ 5 2 -106.828968854177987 @@ 5 3 -106.736319233171002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution : 1.9407 % ||T1||/||T2|| : 7.1083 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 | | 0.692298 | | 7 3 | 1 1 | 16 | | -0.692298 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.032940 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.032940 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035403 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.035403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2767 % Double Excitation Contribution : 2.7233 % ||T1||/||T2|| : 5.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.330668 | | 5 1 | 1 2 | 7 | | 0.901234 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.056974 | | 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.033211 | | 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.033211 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.069056 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.037730 | | 1 2 5 2 | 4 2 1 1 | 22 12 | 275 | -0.033698 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.037730 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.038472 | | 6 5 2 5 | 1 1 1 1 | 13 15 | 335 | -0.033698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0810 % Double Excitation Contribution : 2.9190 % ||T1||/||T2|| : 5.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.793234 | | 1 5 | 2 1 | 20 | | -0.263010 | | 6 2 | 1 1 | 13 | | -0.351366 | | 7 3 | 1 1 | 16 | | -0.351366 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.064498 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.064498 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.051792 | | 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.040049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7767220825 21.1356830125 2 0.8062967863 21.9404516387 3 0.8249729343 22.4486554769 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.920774756382656 @@ 5 2 -106.891200052649808 @@ 5 3 -106.872523904671624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6052 % Double Excitation Contribution (+/-): 0.1209 % / 0.2739 % ||T1||/||T2|| : 15.8828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.294232 | | 5 1 | 1 2 | 7 | | 0.476865 | | 6 2 | 1 1 | 13 | | 0.553920 | | 7 3 | 1 1 | 16 | | 0.553920 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.002875 | | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.002516 | | 5 1 1 1 | 6 1 1 2 | 6 6 | (-) 121 | -0.002549 | | 5 1 1 1 | 1 1 2 2 | 7 6 | (+) 122 | -0.002992 | | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.005253 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.007772 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003218 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.002516 | | 7 1 3 1 | 2 1 1 1 | 17 1 | (+) 17 | 0.002564 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.009339 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.009339 | | 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006154 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.005791 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.006334 | | 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.004095 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.002894 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.003750 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004775 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003350 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003923 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003048 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.005738 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003655 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.003969 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005710 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007038 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003032 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003149 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003002 | | 1 2 5 2 | 2 1 1 1 | 20 11 | (-) 250 | -0.002538 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010281 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008468 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002971 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002786 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.011170 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.002894 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.003750 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003923 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003048 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.005710 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007038 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | 0.003032 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003149 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003002 | | 5 3 1 3 | 5 2 2 1 | 11 14 | (-) 310 | -0.002538 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007529 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.008468 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005438 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010281 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004775 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003350 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.005738 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.003655 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.003969 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004756 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003666 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002786 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002971 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004874 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.004874 | | 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.003241 | | 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.003028 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003538 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003538 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.006899 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.011170 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.002572 | | 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.003805 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003757 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003106 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002852 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003252 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.003556 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003556 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.007770 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007770 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004450 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004102 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002518 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.005121 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007207 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.002630 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003277 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003266 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003537 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.005735 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004310 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009950 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.005735 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003100 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.005737 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003203 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003757 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003106 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.002852 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003252 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007770 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.003556 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007770 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004450 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004102 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002518 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003556 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.005121 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007207 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.002630 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003277 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.005735 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.009950 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004310 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003266 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003537 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.005735 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.005737 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003100 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003203 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003923 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003923 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007529 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003666 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005438 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.002513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5058 % Double Excitation Contribution (+/-): 0.1385 % / 0.3557 % ||T1||/||T2|| : 14.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.423549 | | 5 1 | 1 2 | 7 | | 0.676498 | | 6 2 | 1 1 | 13 | | -0.400435 | | 7 3 | 1 1 | 16 | | -0.400435 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.017203 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.017203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5329 % Double Excitation Contribution (+/-): 0.1258 % / 0.3413 % ||T1||/||T2|| : 14.5978 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 | | 0.690651 | | 7 3 | 1 1 | 16 | | -0.690651 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004808 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.003606 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.008069 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.009311 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004395 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004397 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005075 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003847 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004092 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004682 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003853 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005481 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.008240 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.011194 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003528 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003619 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003796 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003425 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004166 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013185 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.012055 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003718 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.006846 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004958 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005852 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004393 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004808 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.003606 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005075 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003847 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.008240 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011194 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003528 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003619 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003425 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004166 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009672 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.012055 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.002855 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.008069 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013185 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003193 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.009311 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004395 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.004397 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004092 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004682 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003853 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.005481 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004052 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.006846 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003832 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004958 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003796 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003718 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003193 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.002812 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.002812 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004178 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004178 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005852 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004393 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004754 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003921 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004180 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003762 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005182 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.002743 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009659 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007007 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005686 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004686 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003299 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003394 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002906 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.002879 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003331 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004314 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004114 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004846 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003192 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006757 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003004 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003760 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008362 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004997 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003653 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002974 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003399 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003368 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003628 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004754 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003921 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004180 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.003762 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007007 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005182 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.002743 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009659 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005686 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.004686 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003299 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003394 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002906 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003004 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.002879 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003331 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004314 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.006757 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003368 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.008362 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.004997 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003653 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002974 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003760 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004114 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004846 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003192 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003399 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003628 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004544 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.005273 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.002988 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.002902 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004214 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004544 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.005273 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.002988 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009672 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003832 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.002855 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.002902 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004214 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.002734 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6419958913 17.4695968593 2 0.8981284522 24.4393183825 3 1.1499937655 31.2929221926 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.055500947632510 @@ 6 2 -106.799368386739076 @@ 6 3 -106.547503073410127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2728 % Double Excitation Contribution : 2.7272 % ||T1||/||T2|| : 5.9722 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 | | 0.974891 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.072282 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.040057 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.054637 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.038412 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5754 % Double Excitation Contribution : 2.4246 % ||T1||/||T2|| : 6.3438 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 | | 0.984754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036898 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.053500 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.053296 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037415 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.031496 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.057992 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9936 % Double Excitation Contribution : 3.0064 % ||T1||/||T2|| : 5.6800 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 | | 0.981394 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.062827 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.056342 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.050362 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.071269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034678 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5776028986 15.7173743936 2 0.8842965748 24.0629338516 3 1.1348591196 30.8810875277 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.119893940366708 @@ 6 2 -106.813200264160699 @@ 6 3 -106.562637719325124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.1824 % / 0.4832 % ||T1||/||T2|| : 12.2170 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 | | 0.979871 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.016988 | | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017836 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026149 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018673 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020630 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.017060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1780 % / 0.4990 % ||T1||/||T2|| : 12.1127 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 | | 0.989558 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018157 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.017921 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026216 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.018731 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026090 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018336 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0811 % Double Excitation Contribution (+/-): 0.2537 % / 0.6652 % ||T1||/||T2|| : 10.3841 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 | | 0.986717 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.022405 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.031246 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029343 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.025004 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.026103 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019172 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6419958913 17.4695968593 2 0.8981284522 24.4393183825 3 1.1499937655 31.2929221926 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.055500947632510 @@ 7 2 -106.799368386739062 @@ 7 3 -106.547503073410141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2728 % Double Excitation Contribution : 2.7272 % ||T1||/||T2|| : 5.9722 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 | | 0.974891 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.054637 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.040057 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.038412 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.072282 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5754 % Double Excitation Contribution : 2.4246 % ||T1||/||T2|| : 6.3438 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 | | 0.984754 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037415 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036898 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.053296 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.053500 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.031496 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.057992 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9936 % Double Excitation Contribution : 3.0064 % ||T1||/||T2|| : 5.6800 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 | | 0.981394 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.062827 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.050362 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.056342 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.071269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034678 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5776028986 15.7173743936 2 0.8842965748 24.0629338516 3 1.1348591196 30.8810875277 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.119893940366708 @@ 7 2 -106.813200264160685 @@ 7 3 -106.562637719325139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.1824 % / 0.4832 % ||T1||/||T2|| : 12.2170 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 | | 0.979871 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.017060 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026149 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017836 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018673 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.016988 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.1780 % / 0.4990 % ||T1||/||T2|| : 12.1127 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 | | 0.989558 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018336 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018157 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.018731 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026090 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.017921 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026216 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0811 % Double Excitation Contribution (+/-): 0.2537 % / 0.6652 % ||T1||/||T2|| : 10.3841 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 | | 0.986717 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.022405 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.031246 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023832 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.025004 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029343 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.026103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019172 ******************************************************************************* -------------------------- 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.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8595549688 23.3896805044 2 0.8661807036 23.5699759219 3 1.5999205818 43.5360536581 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.837941870175143 @@ 8 2 -106.831316135293221 @@ 8 3 -106.097576257082906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution : 1.6094 % ||T1||/||T2|| : 7.8188 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 | | 0.691265 | | 7 2 | 1 1 | 3 | | -0.691263 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.029106 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.029106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution : 1.9407 % ||T1||/||T2|| : 7.1082 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 | | 0.692298 | | 7 2 | 1 1 | 3 | | 0.692298 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035407 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035423 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.029658 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.029656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7882 % Double Excitation Contribution : 3.2118 % ||T1||/||T2|| : 5.4896 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 | | -0.686558 | | 7 2 | 2 1 | 4 | | 0.686648 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.040541 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.037584 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.036059 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.036054 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.037579 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.040537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 ******************************************************************************* -------------------------- 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.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8249734028 22.4486682271 2 0.8582430147 23.3539804186 3 1.5683779216 42.6777342111 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.872523436111791 @@ 8 2 -106.839253824227526 @@ 8 3 -106.129118917326963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5329 % Double Excitation Contribution (+/-): 0.1258 % / 0.3413 % ||T1||/||T2|| : 14.5981 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 | | 0.690651 | | 7 2 | 1 1 | 3 | | 0.690651 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005076 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003982 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005014 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003933 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004742 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003832 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004742 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003933 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005076 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.002812 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009671 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.002855 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005014 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.002812 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003982 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004053 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004178 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004178 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004755 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003921 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004180 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003762 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009660 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.002743 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007008 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005685 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004687 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003299 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003394 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002907 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005182 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.002879 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003331 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003368 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003005 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004314 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004114 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004846 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.002902 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003761 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.008361 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.004997 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003654 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002974 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.006757 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003399 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003629 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003192 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004755 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003921 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004180 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003762 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005182 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.002743 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007008 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009660 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005685 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004687 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003299 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003394 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002907 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.002879 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003331 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004314 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003192 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003005 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.008361 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.004997 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003654 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002974 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003761 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004114 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004846 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.006757 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003368 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.002902 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003399 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003629 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.008239 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.011193 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003528 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003618 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.009310 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004395 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006184 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004808 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002988 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003425 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004166 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004398 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004215 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004092 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004682 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.003853 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.005482 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005852 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004393 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003607 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004544 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005273 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003846 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.013648 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004196 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011589 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004459 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.002946 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004808 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003607 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004544 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005273 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003846 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.008239 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.011193 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003528 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003618 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002988 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003425 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004166 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004215 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009671 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011589 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.002855 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.002946 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.013648 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004196 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.009310 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004395 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004398 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004092 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004682 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.003853 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.005482 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004393 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004053 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006184 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003832 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004459 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.002734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3838 % Double Excitation Contribution (+/-): 0.1547 % / 0.4616 % ||T1||/||T2|| : 12.6994 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 | | -0.694527 | | 7 2 | 1 1 | 3 | | 0.694527 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017527 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.2009 % / 0.7428 % ||T1||/||T2|| : 10.2453 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 | | 0.686683 | | 7 2 | 2 1 | 4 | | 0.686683 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.020090 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.020090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019429 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 : -107.6974968389294958 Iter. 1: Coupled cluster CCSD energy : -107.7086871054156774 Iter. 2: Coupled cluster CCSD energy : -107.7121524398591106 Iter. 3: Coupled cluster CCSD energy : -107.7121529150367962 Iter. 4: Coupled cluster CCSD energy : -107.7121752341481624 Iter. 5: Coupled cluster CCSD energy : -107.7121759228290756 Iter. 6: Coupled cluster CCSD energy : -107.7121761428521722 Iter. 7: Coupled cluster CCSD energy : -107.7121762633580317 Iter. 8: Coupled cluster CCSD energy : -107.7121762488684169 Iter. 9: Coupled cluster CCSD energy : -107.7121762471335416 CCSD energy converged to within 0.10D-07 is -107.712176247134 Final 2-norm of the CC vector function: 8.46774817D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.4802994118 Total RSTAR energy: -107.6974968389 Total CCSD energy: -107.7121762471 +--------------------------------------------+ ! 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 0.8879232464 24.1616206055 2 0.9708958617 26.4194203207 3 1.0921270233 29.7182880379 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.824253000779549 @@ 1 2 -106.741280385429533 @@ 1 3 -106.620049223805623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0497 % Double Excitation Contribution : 3.9503 % ||T1||/||T2|| : 4.9310 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 | | -0.242913 | | 5 5 | 1 1 | 15 | | 0.925024 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.061187 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.046372 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.058871 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.053970 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.053970 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4282 % Double Excitation Contribution : 4.5718 % ||T1||/||T2|| : 4.5687 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 | | 0.919508 | | 5 5 | 1 1 | 15 | | 0.270248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.048484 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.052178 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042979 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042979 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.048299 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.071078 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045427 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.071078 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045427 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.047391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3582 % Double Excitation Contribution : 4.6418 % ||T1||/||T2|| : 4.5325 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 | | 0.946168 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.058309 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.058309 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.064521 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.044131 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.064521 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.044131 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043090 -------------------------- 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 0.7887608033 21.4632732689 2 0.9550332476 25.9877766328 3 1.0089936351 27.4561134713 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.923415443814548 @@ 1 2 -106.757142999568515 @@ 1 3 -106.703182611989391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3959 % Double Excitation Contribution (+/-): 0.1279 % / 0.4762 % ||T1||/||T2|| : 12.8274 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 | | -0.477362 | | 5 5 | 1 1 | 15 | | 0.847223 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.016313 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016301 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.017608 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.017608 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5215 % Double Excitation Contribution (+/-): 0.3230 % / 1.1555 % ||T1||/||T2|| : 8.1631 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 | | 0.871675 | | 5 5 | 1 1 | 15 | | 0.438142 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.039450 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026167 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026167 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035050 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035050 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.025431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6455 % Double Excitation Contribution (+/-): 0.3834 % / 0.9712 % ||T1||/||T2|| : 8.5338 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 | | 0.900279 | | 2 2 | 1 1 | 11 | | -0.227245 | | 3 3 | 1 1 | 13 | | -0.227245 | | 5 5 | 1 1 | 15 | | 0.247124 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031455 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023277 ******************************************************************************* -------------------------- 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 0.6704728682 18.2444948199 2 0.9042760770 24.6066037642 3 1.2041404744 32.7663290905 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.041703378899385 @@ 2 2 -106.807900170094342 @@ 2 3 -106.508035772776594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6470 % Double Excitation Contribution : 4.3530 % ||T1||/||T2|| : 4.6875 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 | | 0.969811 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.104066 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.049875 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.068735 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.043989 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.052736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0253 % Double Excitation Contribution : 3.9747 % ||T1||/||T2|| : 4.9152 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 | | 0.975337 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.073396 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042537 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042144 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044313 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.061532 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.041568 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.064010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7662 % Double Excitation Contribution : 4.2338 % ||T1||/||T2|| : 4.7560 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 | | 0.974192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046400 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068463 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.076827 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.059263 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.055239 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.049836 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.054022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041152 ******************************************************************************* -------------------------- 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 0.5683022767 15.4642915994 2 0.8767254041 23.8569118180 3 1.1864908380 32.2860580543 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.143873970407853 @@ 2 2 -106.835450843019601 @@ 2 3 -106.525685409137594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1679 % Double Excitation Contribution (+/-): 0.1455 % / 0.6866 % ||T1||/||T2|| : 10.9171 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 | | 0.980600 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.018533 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019992 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.018659 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.033659 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022155 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9229 % Double Excitation Contribution (+/-): 0.2119 % / 0.8652 % ||T1||/||T2|| : 9.5833 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 | | 0.986799 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020793 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025479 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.032359 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.1603 % / 0.9108 % ||T1||/||T2|| : 9.6105 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 | | 0.986384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.023992 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036975 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.028401 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.025950 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030247 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020699 ******************************************************************************* -------------------------- 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 0.6704728682 18.2444948199 2 0.9042760770 24.6066037642 3 1.2041404744 32.7663290905 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.041703378899371 @@ 3 2 -106.807900170094328 @@ 3 3 -106.508035772776594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6470 % Double Excitation Contribution : 4.3530 % ||T1||/||T2|| : 4.6875 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 | | 0.969811 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.068735 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.043989 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.104066 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.049875 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.052736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0253 % Double Excitation Contribution : 3.9747 % ||T1||/||T2|| : 4.9152 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 | | 0.975337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.073396 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042537 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.041568 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044313 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.064010 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042144 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.061532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7662 % Double Excitation Contribution : 4.2338 % ||T1||/||T2|| : 4.7560 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 | | 0.974192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.076827 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046400 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.059263 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068463 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.055239 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.054022 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.049836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041152 ******************************************************************************* -------------------------- 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 0.5683022767 15.4642915994 2 0.8767254041 23.8569118180 3 1.1864908380 32.2860580543 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.143873970407853 @@ 3 2 -106.835450843019586 @@ 3 3 -106.525685409137594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1679 % Double Excitation Contribution (+/-): 0.1455 % / 0.6866 % ||T1||/||T2|| : 10.9171 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 | | 0.980600 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.033659 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022155 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.018533 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019992 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024991 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.018659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9229 % Double Excitation Contribution (+/-): 0.2119 % / 0.8652 % ||T1||/||T2|| : 9.5833 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 | | 0.986799 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025479 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031985 | | 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.020793 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.032359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.1603 % / 0.9108 % ||T1||/||T2|| : 9.6105 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 | | 0.986384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.028401 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.023992 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.025950 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036975 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030247 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020699 ******************************************************************************* -------------------------- 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 1.1340562391 30.8592400380 2 1.1378035219 30.9612087909 3 1.2359232087 33.6311812857 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.578120008030012 @@ 4 2 -106.574372725197208 @@ 4 3 -106.476253038442479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6956 % Double Excitation Contribution : 3.3044 % ||T1||/||T2|| : 5.4095 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 | | 0.695316 | | 3 2 | 1 1 | 3 | | 0.695316 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040296 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.038236 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040296 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.038236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196668 Printed all double excitations greater than 0.036356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5933 % Double Excitation Contribution : 3.4067 % ||T1||/||T2|| : 5.3249 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 | | -0.694958 | | 3 2 | 1 1 | 3 | | 0.694958 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037036 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5652 % Double Excitation Contribution : 99.4348 % ||T1||/||T2|| : 0.0754 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 | | -0.061716 | | 8 5 | 1 1 | 7 | | 0.042564 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.685928 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.669049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.015037 Printed all double excitations greater than 0.199434 ******************************************************************************* -------------------------- 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 1.1126410115 30.2765020519 2 1.1393547890 31.0034209155 3 1.2083333030 32.8804217612 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.599535235623890 @@ 4 2 -106.572821458113410 @@ 4 3 -106.503842944150819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1007 % Double Excitation Contribution (+/-): 0.1474 % / 0.7519 % ||T1||/||T2|| : 10.4975 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 | | 0.703848 | | 3 2 | 1 1 | 3 | | 0.703848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004149 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004568 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004149 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005137 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004568 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005137 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005163 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008476 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005730 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011003 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006788 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004842 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006538 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011444 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.003882 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007834 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016539 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007306 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005730 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011003 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004842 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005163 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006788 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008476 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004114 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007005 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004114 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008410 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007005 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.006145 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.010477 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015048 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006538 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011444 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016539 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.003882 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007834 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007306 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006145 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.010477 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015048 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004011 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006968 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004284 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.015889 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004645 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005284 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.011154 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.014095 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004555 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014430 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005027 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011663 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004334 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.010019 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016694 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005957 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005149 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008253 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005027 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005957 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004011 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006968 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004284 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.011154 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.014095 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015889 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011663 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004334 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004555 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.010019 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016694 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005149 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008253 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004645 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014430 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005284 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005544 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005849 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005228 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004264 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017276 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008312 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005544 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005849 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004408 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004137 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004143 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005228 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004264 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017276 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008312 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004137 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004143 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004408 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006547 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006547 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007608 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006691 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005180 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005223 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.009835 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007653 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.006213 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003935 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004491 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006542 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.006213 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004491 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007608 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005223 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006691 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005180 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003935 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006542 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.009835 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.003793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9927 % Double Excitation Contribution (+/-): 0.1558 % / 0.8515 % ||T1||/||T2|| : 9.9133 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 | | -0.703536 | | 3 2 | 1 1 | 3 | | 0.703536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009571 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004292 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.006073 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004683 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004292 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.007395 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.006073 | | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004652 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005326 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004683 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005326 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005458 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008792 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004130 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008792 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007238 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007617 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012810 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008108 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017897 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007432 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004130 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008792 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005458 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007238 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008792 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004604 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.004684 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004802 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.004684 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005877 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004802 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004802 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004802 | | 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | 0.004165 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006323 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.011912 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.016284 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004113 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007617 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.012810 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017897 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.008108 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007432 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006323 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011912 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016284 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004113 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004130 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006988 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004331 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018467 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004734 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005383 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006988 | | 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004387 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010820 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.013951 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004591 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015922 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006988 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004387 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005161 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011553 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004387 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009638 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016667 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006412 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004965 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008147 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005161 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.006412 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004130 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006988 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004331 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010820 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.013951 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018467 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011553 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004387 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004591 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.009638 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.016667 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.004965 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.008147 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004734 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.015922 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005383 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005383 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005383 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004483 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005723 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006112 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.004987 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017487 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.008255 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005723 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.006112 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004241 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004230 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.004987 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017487 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008255 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004241 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004230 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006819 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006819 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007753 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006334 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005355 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010946 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.009871 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005900 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004133 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007648 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | -0.004316 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.004252 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005900 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.004316 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004133 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007753 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.006334 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.005355 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007648 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.010946 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009871 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.004252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.004015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0036 % Double Excitation Contribution (+/-): 1.0149 % / 98.9815 % ||T1||/||T2|| : 0.0060 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 | | -0.003941 | | 2 3 | 2 1 | 6 | | 0.001633 | | 3 2 | 1 1 | 3 | | 0.003941 | | 3 2 | 2 1 | 4 | | -0.001633 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.680133 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.669056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.001207 Printed all double excitations greater than 0.199996 ******************************************************************************* -------------------------- 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 0.8594539504 23.3869316551 2 0.8631343047 23.4870791899 3 0.9563602958 26.0238874511 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.852722296734512 @@ 5 2 -106.849041942437523 @@ 5 3 -106.755815951371048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6339 % Double Excitation Contribution : 3.3661 % ||T1||/||T2|| : 5.3579 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 | | 0.687139 | | 7 3 | 1 1 | 16 | | -0.687139 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067615 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8412 % Double Excitation Contribution : 4.1588 % ||T1||/||T2|| : 4.8006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.348004 | | 5 1 | 1 2 | 7 | | 0.887955 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.075981 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.044408 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.086764 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.048264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7431 % Double Excitation Contribution : 4.2569 % ||T1||/||T2|| : 4.7425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.744126 | | 1 5 | 2 1 | 20 | | -0.304653 | | 6 2 | 1 1 | 13 | | -0.379275 | | 7 3 | 1 1 | 16 | | -0.379275 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.070629 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.070629 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.066714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041264 ******************************************************************************* -------------------------- 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 0.7733716988 21.0445144335 2 0.8024462547 21.8356733439 3 0.8220910623 22.3702357514 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.938804548321926 @@ 5 2 -106.909729992456008 @@ 5 3 -106.890085184848772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4947 % Double Excitation Contribution (+/-): 0.1232 % / 0.3821 % ||T1||/||T2|| : 14.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.283676 | | 5 1 | 1 2 | 7 | | 0.460213 | | 6 2 | 1 1 | 13 | | 0.562872 | | 7 3 | 1 1 | 16 | | 0.562872 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 2 | 7 6 | (+) 122 | -0.002848 | | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.005606 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.009739 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.004020 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.010699 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.002872 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.010699 | | 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006509 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.002872 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.007867 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007663 | | 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003808 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.003776 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004660 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004306 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004160 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.002871 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006349 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004063 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005347 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005560 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007657 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003371 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003565 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010962 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008717 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003000 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012606 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002935 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.003776 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004160 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002871 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.005560 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007657 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003371 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003565 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007860 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.008717 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006108 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010962 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004660 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004306 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006349 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004063 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005347 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004163 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004023 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003000 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.006951 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.006951 | | 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004409 | | 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004189 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003971 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003604 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003971 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007640 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012606 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002935 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003805 | | 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005896 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003604 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003807 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003462 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003112 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003853 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003358 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005157 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005157 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009401 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009401 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005465 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005754 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003358 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003648 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.007832 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007254 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003437 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003699 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004455 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007319 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004476 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009104 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007319 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003239 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.005943 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004615 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003807 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003462 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003112 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003853 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009401 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003358 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003358 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005157 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009401 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005465 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005754 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003648 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005157 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.007832 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007254 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003437 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007319 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.009104 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004476 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003699 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004455 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007319 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.005943 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003239 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004615 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004160 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004160 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007860 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004023 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006108 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.002843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2648 % Double Excitation Contribution (+/-): 0.1412 % / 0.5941 % ||T1||/||T2|| : 11.6193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.431797 | | 5 1 | 1 2 | 7 | | 0.695753 | | 6 2 | 1 1 | 13 | | -0.377804 | | 7 3 | 1 1 | 16 | | -0.377804 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.020371 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.020371 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.017567 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4001 % Double Excitation Contribution (+/-): 0.1208 % / 0.4791 % ||T1||/||T2|| : 12.8721 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 | | 0.690097 | | 7 3 | 1 1 | 16 | | -0.690097 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003172 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003172 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004333 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004166 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009354 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011576 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004577 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005805 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005091 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003600 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003862 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004288 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004302 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006915 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.008224 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013248 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003546 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003103 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003607 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004744 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013611 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.012150 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003551 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.006863 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005660 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006243 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005258 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004333 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004166 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005091 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003600 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.008224 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.013248 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003546 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003607 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004744 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008333 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.012150 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009354 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013611 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003561 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.011576 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004577 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005805 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003862 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004288 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004302 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006915 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004076 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.006863 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003610 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005660 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003103 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003551 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003561 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004254 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004254 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004614 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004614 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006243 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005258 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004818 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004294 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004645 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004162 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003694 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007425 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004316 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011554 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007568 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006721 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006764 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003556 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003413 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003709 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004399 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003207 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003342 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005148 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004330 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006149 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003139 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008718 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003473 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003708 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004101 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008292 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008098 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003685 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005382 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003334 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003674 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005223 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004818 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004294 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004645 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004162 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007568 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003694 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007425 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004316 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011554 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.006721 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006764 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003556 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003413 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004043 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003709 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004399 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003708 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003207 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003342 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005148 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008718 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003473 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003674 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.008292 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008098 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003685 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005382 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004101 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004330 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006149 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003139 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003334 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005223 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004649 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006911 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005015 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006355 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004649 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006911 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005015 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008333 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003610 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006355 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003098 ******************************************************************************* -------------------------- 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 0.6376399602 17.3510659450 2 0.8923926466 24.2832391716 3 1.1409907562 31.0479378479 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.074536286920846 @@ 6 2 -106.819783600577807 @@ 6 3 -106.571185490900234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9577 % Double Excitation Contribution : 4.0423 % ||T1||/||T2|| : 4.8722 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 | | 0.968216 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.097941 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048069 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.064051 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041865 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.052875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1275 % Double Excitation Contribution : 3.8725 % ||T1||/||T2|| : 4.9823 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 | | 0.977089 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041022 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.063419 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.061574 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.041712 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.052577 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064341 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2650 % Double Excitation Contribution : 4.7350 % ||T1||/||T2|| : 4.4854 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 | | 0.971699 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057075 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.072925 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.054562 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.046759 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.054611 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043520 ******************************************************************************* -------------------------- 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 0.5752152592 15.6524034215 2 0.8789807229 23.9182821645 3 1.1270744710 30.6692564636 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.136960987933747 @@ 6 2 -106.833195524215512 @@ 6 3 -106.585101776133428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1233 % Double Excitation Contribution (+/-): 0.1756 % / 0.7011 % ||T1||/||T2|| : 10.6332 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 | | 0.978554 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019837 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.034078 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022199 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0023 % Double Excitation Contribution (+/-): 0.1500 % / 0.8477 % ||T1||/||T2|| : 9.9613 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 | | 0.987889 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020675 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.031853 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032274 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020814 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.2405 % / 1.0835 % ||T1||/||T2|| : 8.6330 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 | | 0.984887 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024822 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.038352 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028896 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023868 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031306 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.031900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 ******************************************************************************* -------------------------- 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 0.6376399602 17.3510659450 2 0.8923926466 24.2832391716 3 1.1409907562 31.0479378479 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.074536286920832 @@ 7 2 -106.819783600577807 @@ 7 3 -106.571185490900262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9577 % Double Excitation Contribution : 4.0423 % ||T1||/||T2|| : 4.8722 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 | | 0.968216 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.064051 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048069 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041865 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.097941 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.052875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1275 % Double Excitation Contribution : 3.8725 % ||T1||/||T2|| : 4.9823 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 | | 0.977089 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.041712 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041022 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.061574 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.063419 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.052577 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064341 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2650 % Double Excitation Contribution : 4.7350 % ||T1||/||T2|| : 4.4854 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 | | 0.971699 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057075 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.072925 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.054611 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.046759 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.054562 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043520 ******************************************************************************* -------------------------- 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 0.5752152592 15.6524034215 2 0.8789807229 23.9182821645 3 1.1270744710 30.6692564636 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.136960987933733 @@ 7 2 -106.833195524215512 @@ 7 3 -106.585101776133413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1233 % Double Excitation Contribution (+/-): 0.1756 % / 0.7011 % ||T1||/||T2|| : 10.6332 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 | | 0.978554 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.034078 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019837 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022199 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0023 % Double Excitation Contribution (+/-): 0.1500 % / 0.8477 % ||T1||/||T2|| : 9.9613 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 | | 0.987889 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020814 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020675 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032274 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.031853 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6760 % Double Excitation Contribution (+/-): 0.2405 % / 1.0835 % ||T1||/||T2|| : 8.6330 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 | | 0.984887 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024822 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.038352 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031306 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023868 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028896 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.031900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023013 ******************************************************************************* -------------------------- 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 0.8567646754 23.3137527610 2 0.8594539498 23.3869316380 3 1.3962785634 37.9946724519 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.855411571689686 @@ 8 2 -106.852722297363400 @@ 8 3 -106.315897683765797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8127 % Double Excitation Contribution : 2.1873 % ||T1||/||T2|| : 6.6872 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 | | 0.689244 | | 7 2 | 1 1 | 3 | | -0.689244 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030263 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197801 Printed all double excitations greater than 0.029579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6339 % Double Excitation Contribution : 3.3661 % ||T1||/||T2|| : 5.3579 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 | | 0.687139 | | 7 2 | 1 1 | 3 | | 0.687139 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067615 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0468 % Double Excitation Contribution : 99.9532 % ||T1||/||T2|| : 0.0216 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 | | 0.014763 | | 7 2 | 2 1 | 4 | | -0.014760 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.599060 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.243275 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.219455 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.599060 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.243273 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.219458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.004326 Printed all double excitations greater than 0.199953 ******************************************************************************* -------------------------- 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 0.8220907211 22.3702264673 2 0.8504333342 23.1414682020 3 1.2307582870 33.4906366164 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.890085526033118 @@ 8 2 -106.861742912930040 @@ 8 3 -106.481417960160044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4001 % Double Excitation Contribution (+/-): 0.1208 % / 0.4791 % ||T1||/||T2|| : 12.8720 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 | | 0.690095 | | 7 2 | 1 1 | 3 | | 0.690095 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003173 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003173 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005091 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003853 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005169 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004083 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005129 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003611 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005129 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004083 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005091 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004256 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008333 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005169 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004256 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003853 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004076 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004614 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004614 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004817 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004294 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004645 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004162 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011553 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003694 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004320 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007568 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006722 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006764 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003556 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003413 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004042 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007426 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003707 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004395 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003207 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003342 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003674 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003708 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005148 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004331 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006148 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004101 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.008295 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008096 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003683 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005382 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008718 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003473 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003334 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005223 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003140 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004817 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004294 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004645 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004162 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007426 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004320 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007568 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011553 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006722 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006764 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003694 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003556 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003413 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004042 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003707 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004395 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003207 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003342 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005148 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003140 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003708 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.008295 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008096 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003683 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005382 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004101 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004331 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006148 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008718 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003473 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003674 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003334 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005223 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.008227 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.013246 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003544 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.011573 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004575 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006623 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004333 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005016 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003607 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004744 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005805 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006354 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003861 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004289 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004301 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006916 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006244 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005258 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004166 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004649 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006911 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003600 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014581 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005652 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011181 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003343 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004033 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004333 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004166 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004649 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006911 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003600 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.008227 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.013246 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003544 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005016 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003607 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004744 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006354 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008333 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011181 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004033 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014581 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005652 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.011573 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004575 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005805 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003861 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004289 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004301 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006916 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005258 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004076 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006623 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003611 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003343 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9845 % Double Excitation Contribution (+/-): 0.1526 % / 0.8629 % ||T1||/||T2|| : 9.8731 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 | | -0.692840 | | 7 2 | 1 1 | 3 | | 0.692840 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035222 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2481 % Double Excitation Contribution (+/-): 0.5558 % / 97.1961 % ||T1||/||T2|| : 0.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.122591 | | 8 1 | 1 2 | 2 | | -0.085290 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.669617 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.669617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.029987 Printed all double excitations greater than 0.197739 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 : -107.7121762471335416 Iter. 1: Coupled cluster CC3 energy : -107.7163817981000449 Iter. 2: Coupled cluster CC3 energy : -107.7165578614876864 Iter. 3: Coupled cluster CC3 energy : -107.7166239786659361 Iter. 4: Coupled cluster CC3 energy : -107.7166256909279127 Iter. 5: Coupled cluster CC3 energy : -107.7166253306717181 Iter. 6: Coupled cluster CC3 energy : -107.7166253833493670 Iter. 7: Coupled cluster CC3 energy : -107.7166253803202380 CC3 energy converged to within 0.10D-07 is -107.716625380320 Final 2-norm of the CC vector function: 6.72227725D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.4802994118 Total RSTAR energy: -107.7121762471 Total CC3 energy: -107.7166253803 +--------------------------------------------+ ! 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= 1.092127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8885023538 24.1773789206 2 0.9714275817 26.4338891573 3 1.0914118436 29.6988270083 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.828123026525446 @@ 1 2 -106.745197798637150 @@ 1 3 -106.625213536691632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4595 % Double Excitation Contribution : 4.5405 % ||T1||/||T2|| : 4.5852 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 | | -0.246736 | | 5 5 | 1 1 | 15 | | 0.921015 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064418 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049157 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064612 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061382 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061382 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5052 % Double Excitation Contribution : 5.4948 % ||T1||/||T2|| : 4.1472 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 | | 0.913990 | | 5 5 | 1 1 | 15 | | 0.271918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051942 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056811 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051579 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051579 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051882 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.080054 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047812 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.080054 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047812 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4240 % Double Excitation Contribution : 5.5760 % ||T1||/||T2|| : 4.1151 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 | | 0.942120 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.067476 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.067476 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.072714 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.072714 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.054072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047227 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= 1.091412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888502 24.177362 2 0.971427 26.433873 3 1.091411 29.698817 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.625213886933849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4595 % Double Excitation Contribution : 4.5405 % ||T1||/||T2|| : 4.5852 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 | | -0.246734 | | 5 5 | 1 1 | 15 | | 0.921016 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064418 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049157 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064612 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061383 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061383 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195407 Printed all double excitations greater than 0.042617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5052 % Double Excitation Contribution : 5.4948 % ||T1||/||T2|| : 4.1472 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 | | 0.913991 | | 5 5 | 1 1 | 15 | | 0.271915 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051943 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056811 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051579 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051579 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051882 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.080054 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047812 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.080054 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047812 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4240 % Double Excitation Contribution : 5.5760 % ||T1||/||T2|| : 4.1151 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 | | 0.942120 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.067476 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.067476 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.072714 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.072714 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.054072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047227 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= 0.971427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888471 24.176514 2 0.971422 26.433749 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.745202955782432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4808 % Double Excitation Contribution : 4.5192 % ||T1||/||T2|| : 4.5965 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 | | -0.246833 | | 5 5 | 1 1 | 15 | | 0.921109 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064295 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049046 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064372 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061098 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061098 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5393 % Double Excitation Contribution : 5.4607 % ||T1||/||T2|| : 4.1609 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 | | 0.914175 | | 5 5 | 1 1 | 15 | | 0.271964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051804 | | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056627 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051260 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051260 | | 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051736 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.079741 | | 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047755 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.079741 | | 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047755 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046736 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888451 24.175984 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.828174287609215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4949 % Double Excitation Contribution : 4.5051 % ||T1||/||T2|| : 4.6040 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 | | -0.246784 | | 5 5 | 1 1 | 15 | | 0.921211 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064215 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.048982 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064218 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.060913 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.060913 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042450 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.008994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7896451119 21.4873365302 2 0.9560199735 26.0146268123 3 1.0090282749 27.4570560673 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.926980268393720 @@ 1 2 -106.760605406782744 @@ 1 3 -106.707597105408979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.1453 % / 0.5323 % ||T1||/||T2|| : 12.1066 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 | | -0.478525 | | 5 5 | 1 1 | 15 | | 0.845775 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017752 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017672 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019443 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019443 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2014 % Double Excitation Contribution (+/-): 0.3972 % / 1.4013 % ||T1||/||T2|| : 7.3892 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 | | 0.869517 | | 5 5 | 1 1 | 15 | | 0.441644 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043885 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030904 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030904 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039569 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039569 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3575 % Double Excitation Contribution (+/-): 0.4653 % / 1.1772 % ||T1||/||T2|| : 7.7383 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 | | 0.899886 | | 2 2 | 1 1 | 11 | | -0.225973 | | 3 3 | 1 1 | 13 | | -0.225973 | | 5 5 | 1 1 | 15 | | 0.246724 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.035357 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025632 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= 1.009028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789645 21.487337 2 0.956020 26.014629 3 1.009028 27.457058 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.707597051275627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.1453 % / 0.5323 % ||T1||/||T2|| : 12.1067 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 | | -0.478526 | | 5 5 | 1 1 | 15 | | 0.845775 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017752 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017672 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019443 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019443 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2014 % Double Excitation Contribution (+/-): 0.3972 % / 1.4013 % ||T1||/||T2|| : 7.3892 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 | | 0.869517 | | 5 5 | 1 1 | 15 | | 0.441644 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043885 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030904 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030904 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039569 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039569 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3575 % Double Excitation Contribution (+/-): 0.4653 % / 1.1772 % ||T1||/||T2|| : 7.7383 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 | | 0.899885 | | 2 2 | 1 1 | 11 | | -0.225973 | | 3 3 | 1 1 | 13 | | -0.225973 | | 5 5 | 1 1 | 15 | | 0.246725 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.035357 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025632 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= 0.956020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789632 21.486991 2 0.956008 26.014300 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.760617419398287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3233 % Double Excitation Contribution (+/-): 0.1450 % / 0.5316 % ||T1||/||T2|| : 12.1155 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 | | -0.478525 | | 5 5 | 1 1 | 15 | | 0.845789 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017729 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017650 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019417 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019417 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2062 % Double Excitation Contribution (+/-): 0.3961 % / 1.3977 % ||T1||/||T2|| : 7.3991 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 | | 0.869556 | | 5 5 | 1 1 | 15 | | 0.441642 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043820 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030839 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030839 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039508 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039508 | | 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026787 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789601 21.486125 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.927024808843058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.1441 % / 0.5292 % ||T1||/||T2|| : 12.1460 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 | | -0.478480 | | 5 5 | 1 1 | 15 | | 0.845850 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017646 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017582 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019330 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019330 | | 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 ******************************************************************************* -------------------------- 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= 1.204140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6708528435 18.2548344729 2 0.9050157701 24.6267318376 3 1.2019972018 32.7080076764 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.045772536816216 @@ 2 2 -106.811609610170407 @@ 2 3 -106.514628178558070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9580 % Double Excitation Contribution : 5.0420 % ||T1||/||T2|| : 4.3398 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 | | 0.966108 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116401 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052466 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077933 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046495 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3956 % Double Excitation Contribution : 4.6044 % ||T1||/||T2|| : 4.5517 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 | | 0.971956 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079721 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044503 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.068243 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043684 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3326 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 | | 0.969918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051053 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074582 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.083430 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.064128 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.053058 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.064071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 1.201997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670852 18.254823 2 0.905015 24.626700 3 1.201998 32.708032 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.514627287241083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9580 % Double Excitation Contribution : 5.0420 % ||T1||/||T2|| : 4.3398 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 | | 0.966108 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116401 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052466 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077933 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046495 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3956 % Double Excitation Contribution : 4.6044 % ||T1||/||T2|| : 4.5517 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 | | 0.971956 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079721 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044503 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.068243 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043683 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3326 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 | | 0.969918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051053 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074582 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.083430 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.064128 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.053058 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.064071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 0.905015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670861 18.255057 2 0.904955 24.625077 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.811670423830023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0161 % Double Excitation Contribution : 4.9839 % ||T1||/||T2|| : 4.3663 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 | | 0.966429 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.115371 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052333 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077131 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046354 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4499 % Double Excitation Contribution : 4.5501 % ||T1||/||T2|| : 4.5801 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 | | 0.972247 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079155 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.046917 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044362 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.047723 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.067687 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043560 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042662 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670873 18.255380 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.045752478880587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0551 % Double Excitation Contribution : 4.9449 % ||T1||/||T2|| : 4.3844 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 | | 0.966644 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.114675 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052230 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.076607 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046253 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044474 ******************************************************************************* -------------------------- 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= 1.186491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5692436553 15.4899078139 2 0.8775664132 23.8797968397 3 1.1848379922 32.2410818321 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.147381725002504 @@ 2 2 -106.839058967106894 @@ 2 3 -106.531787388127313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0587 % Double Excitation Contribution (+/-): 0.1638 % / 0.7775 % ||T1||/||T2|| : 10.2583 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 | | 0.979762 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020463 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020791 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021031 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037780 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023359 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7563 % Double Excitation Contribution (+/-): 0.2482 % / 0.9955 % ||T1||/||T2|| : 8.9108 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 | | 0.985731 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035710 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7222 % Double Excitation Contribution (+/-): 0.1891 % / 1.0887 % ||T1||/||T2|| : 8.7898 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 | | 0.985409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026281 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040396 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.031035 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028265 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.028455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022608 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= 1.184838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569242 15.489873 2 0.877564 23.879743 3 1.184837 32.241058 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.531788275258407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0587 % Double Excitation Contribution (+/-): 0.1638 % / 0.7775 % ||T1||/||T2|| : 10.2583 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 | | 0.979762 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020463 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020791 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021031 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037780 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023359 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7563 % Double Excitation Contribution (+/-): 0.2482 % / 0.9955 % ||T1||/||T2|| : 8.9108 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 | | 0.985731 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035710 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7222 % Double Excitation Contribution (+/-): 0.1891 % / 1.0887 % ||T1||/||T2|| : 8.7898 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 | | 0.985409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026281 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040396 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.031035 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028265 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.028455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022608 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= 0.877564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569225 15.489399 2 0.877513 23.878337 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.839112599523915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0679 % Double Excitation Contribution (+/-): 0.1623 % / 0.7699 % ||T1||/||T2|| : 10.3092 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 | | 0.979835 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020285 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020739 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020827 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037446 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023294 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7708 % Double Excitation Contribution (+/-): 0.2450 % / 0.9843 % ||T1||/||T2|| : 8.9640 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 | | 0.985817 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026969 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035437 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022174 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569220 15.489269 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.147405186230131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0756 % Double Excitation Contribution (+/-): 0.1610 % / 0.7634 % ||T1||/||T2|| : 10.3530 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 | | 0.979901 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020139 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020697 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020659 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037155 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023231 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019229 ******************************************************************************* -------------------------- 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= 1.204140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6708528435 18.2548344729 2 0.9050157701 24.6267318376 3 1.2019972018 32.7080076764 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.045772536816216 @@ 3 2 -106.811609610170393 @@ 3 3 -106.514628178558070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9580 % Double Excitation Contribution : 5.0420 % ||T1||/||T2|| : 4.3398 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 | | 0.966108 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077933 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046495 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116401 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052466 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3956 % Double Excitation Contribution : 4.6044 % ||T1||/||T2|| : 4.5517 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 | | 0.971956 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079721 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043684 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071670 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044503 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.068243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3326 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 | | 0.969918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.083430 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051053 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.064128 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074582 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.064071 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.053058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 1.201997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670852 18.254823 2 0.905015 24.626700 3 1.201998 32.708032 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.514627287241083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9580 % Double Excitation Contribution : 5.0420 % ||T1||/||T2|| : 4.3398 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 | | 0.966108 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077933 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046495 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116401 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052466 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3956 % Double Excitation Contribution : 4.6044 % ||T1||/||T2|| : 4.5517 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 | | 0.971956 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079721 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043683 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071670 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044503 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.068243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3326 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 | | 0.969918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.083430 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051053 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.064128 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074582 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.064071 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.053058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 0.905015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670861 18.255057 2 0.904955 24.625077 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.811670423830009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0161 % Double Excitation Contribution : 4.9839 % ||T1||/||T2|| : 4.3663 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 | | 0.966429 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077131 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046354 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.115371 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052333 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4499 % Double Excitation Contribution : 4.5501 % ||T1||/||T2|| : 4.5801 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 | | 0.972247 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079155 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.046917 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043560 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.047723 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071025 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044362 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.067687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042662 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670873 18.255380 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.045752478880587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0551 % Double Excitation Contribution : 4.9449 % ||T1||/||T2|| : 4.3844 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 | | 0.966644 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.076607 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046253 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.114675 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052230 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044474 ******************************************************************************* -------------------------- 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= 1.186491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5692436553 15.4899078139 2 0.8775664132 23.8797968397 3 1.1848379922 32.2410818321 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.147381725002504 @@ 3 2 -106.839058967106880 @@ 3 3 -106.531787388127327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0587 % Double Excitation Contribution (+/-): 0.1638 % / 0.7775 % ||T1||/||T2|| : 10.2583 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 | | 0.979762 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037780 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023359 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020463 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020791 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7563 % Double Excitation Contribution (+/-): 0.2482 % / 0.9955 % ||T1||/||T2|| : 8.9108 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 | | 0.985731 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035545 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7222 % Double Excitation Contribution (+/-): 0.1891 % / 1.0887 % ||T1||/||T2|| : 8.7898 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 | | 0.985409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.031035 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026281 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028265 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040396 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.028455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022608 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= 1.184838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569242 15.489873 2 0.877564 23.879743 3 1.184837 32.241058 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.531788275258407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0587 % Double Excitation Contribution (+/-): 0.1638 % / 0.7775 % ||T1||/||T2|| : 10.2583 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 | | 0.979762 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037780 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023359 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020463 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020791 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7563 % Double Excitation Contribution (+/-): 0.2482 % / 0.9955 % ||T1||/||T2|| : 8.9108 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 | | 0.985731 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035545 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7222 % Double Excitation Contribution (+/-): 0.1891 % / 1.0887 % ||T1||/||T2|| : 8.7898 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 | | 0.985409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.031035 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026281 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028265 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040396 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.028455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022608 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= 0.877564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569225 15.489399 2 0.877513 23.878337 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.839112599523901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0679 % Double Excitation Contribution (+/-): 0.1623 % / 0.7699 % ||T1||/||T2|| : 10.3092 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 | | 0.979835 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037446 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023294 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020285 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020739 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026875 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7708 % Double Excitation Contribution (+/-): 0.2450 % / 0.9843 % ||T1||/||T2|| : 8.9640 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 | | 0.985817 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026969 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035246 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022174 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569220 15.489269 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.147405186230131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0756 % Double Excitation Contribution (+/-): 0.1610 % / 0.7634 % ||T1||/||T2|| : 10.3530 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 | | 0.979901 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037155 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023231 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020139 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020697 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026725 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019229 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.235923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1324066206 30.8143516343 2 1.1362496964 30.9189270462 3 1.1644528914 31.6863750228 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.584218759747500 @@ 4 2 -106.580375683955154 @@ 4 3 -106.552172488902798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2197 % Double Excitation Contribution : 3.7803 % ||T1||/||T2|| : 5.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.693603 | | 3 2 | 1 1 | 3 | | 0.693603 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042515 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040660 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042515 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0620 % Double Excitation Contribution : 3.9380 % ||T1||/||T2|| : 4.9390 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 | | -0.693044 | | 3 2 | 1 1 | 3 | | 0.693044 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043262 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043262 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043272 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4455 % Double Excitation Contribution : 99.5545 % ||T1||/||T2|| : 0.0669 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 | | -0.052926 | | 8 5 | 1 1 | 7 | | 0.038180 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.675398 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.683801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.013349 Printed all double excitations greater than 0.199554 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= 1.164453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132448 30.815476 2 1.136292 30.920075 3 1.165841 31.724158 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= 1.165841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132447 30.815462 2 1.136291 30.920061 3 1.165815 31.723438 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.550810452862081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2312 % Double Excitation Contribution : 3.7688 % ||T1||/||T2|| : 5.0531 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 | | 0.693645 | | 3 2 | 1 1 | 3 | | 0.693645 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042462 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040605 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042462 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0745 % Double Excitation Contribution : 3.9255 % ||T1||/||T2|| : 4.9472 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 | | -0.693089 | | 3 2 | 1 1 | 3 | | 0.693089 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043075 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043075 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043132 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4465 % Double Excitation Contribution : 99.5535 % ||T1||/||T2|| : 0.0670 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 | | -0.053084 | | 8 5 | 1 1 | 7 | | 0.038254 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.675634 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.683387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.013364 Printed all double excitations greater than 0.199553 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= 1.136291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132465 30.815936 2 1.136309 30.920537 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.580316534439490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2348 % Double Excitation Contribution : 3.7652 % ||T1||/||T2|| : 5.0556 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 | | 0.693658 | | 3 2 | 1 1 | 3 | | 0.693658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042443 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040588 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042443 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0786 % Double Excitation Contribution : 3.9214 % ||T1||/||T2|| : 4.9498 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 | | -0.693104 | | 3 2 | 1 1 | 3 | | 0.693104 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043024 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043024 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043084 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039605 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.132465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132466 30.815974 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.584159129223508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2348 % Double Excitation Contribution : 3.7652 % ||T1||/||T2|| : 5.0556 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 | | 0.693658 | | 3 2 | 1 1 | 3 | | 0.693658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042443 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040588 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042443 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038808 ******************************************************************************* -------------------------- 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= 1.208333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1112977297 30.2399494953 2 1.1361076359 30.9150613849 3 1.1377441917 30.9595943337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.605327650592486 @@ 4 2 -106.580517744399216 @@ 4 3 -106.578881188592788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.1714 % / 0.8683 % ||T1||/||T2|| : 9.7562 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 | | 0.703351 | | 3 2 | 1 1 | 3 | | 0.703351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004310 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004547 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004310 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005065 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004547 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005065 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005686 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008697 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005850 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011336 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007545 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004846 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007007 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012025 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008034 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019074 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008049 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005850 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011336 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004846 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005686 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007545 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008697 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004253 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007279 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004253 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008719 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007279 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007072 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011844 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016659 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007007 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012025 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019074 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008034 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008049 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007072 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011844 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016659 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004116 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007208 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017091 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004765 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005414 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012372 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015249 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004499 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015371 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005419 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012338 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004471 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011054 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017999 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006084 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005357 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008442 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005419 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006084 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004116 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007208 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012372 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015249 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017091 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012338 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004471 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004499 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011054 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017999 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005357 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008442 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004765 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015371 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005414 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006141 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005991 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005385 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004344 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020088 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009145 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006141 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005991 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004478 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004609 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005385 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004344 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020088 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009145 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004609 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004478 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006460 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006460 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008410 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006921 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005227 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005793 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010377 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007130 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004189 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004700 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006986 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007130 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004700 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008410 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005793 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006921 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005227 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004189 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006986 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010377 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.004079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4559 % Double Excitation Contribution (+/-): 0.8401 % / 89.7040 % ||T1||/||T2|| : 0.3232 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 | | 0.217437 | | 3 2 | 1 1 | 3 | | -0.217437 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.635345 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.652048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.061501 Printed all double excitations greater than 0.190309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0498 % Double Excitation Contribution (+/-): 0.1903 % / 1.7599 % ||T1||/||T2|| : 7.0906 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 | | -0.700177 | | 3 2 | 1 1 | 3 | | 0.700177 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.064678 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.055556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027930 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= 1.137744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111330 30.240841 2 1.137347 30.948782 3 1.137923 30.964471 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= 1.137923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111331 30.240842 2 1.137345 30.948718 3 1.137922 30.964443 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.578702988331642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.1708 % / 0.8661 % ||T1||/||T2|| : 9.7693 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 | | 0.703361 | | 3 2 | 1 1 | 3 | | 0.703361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004307 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004548 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004307 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005073 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004548 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005073 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005678 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008692 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005847 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011329 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007532 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004845 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006997 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012012 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008032 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019016 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008037 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005847 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011329 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004845 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005678 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007532 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008692 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004250 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007272 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004250 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008710 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007272 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007055 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011816 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016632 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006997 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012012 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019016 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008032 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008037 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007055 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011816 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016632 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004113 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017066 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004764 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005411 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012347 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015225 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004500 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015349 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005404 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012322 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004469 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011031 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017971 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005349 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008436 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005404 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004113 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012347 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015225 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017066 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012322 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004469 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004500 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011031 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017971 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005349 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008436 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004764 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015349 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005411 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006136 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005990 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005379 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020049 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009137 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006136 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005990 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004601 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005379 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020049 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009137 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004601 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006469 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006469 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008401 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006912 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005228 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005787 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010366 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007119 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004184 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004698 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006978 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007119 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004698 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008401 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005787 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006912 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005228 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004184 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006978 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010366 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.004073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3581 % Double Excitation Contribution (+/-): 0.4506 % / 38.1913 % ||T1||/||T2|| : 1.2601 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 | | 0.553887 | | 3 2 | 1 1 | 3 | | -0.553887 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.408349 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.424783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.156663 Printed all double excitations greater than 0.124325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9195 % Double Excitation Contribution (+/-): 0.2704 % / 11.8101 % ||T1||/||T2|| : 2.6977 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 | | -0.663020 | | 3 2 | 1 1 | 3 | | 0.663020 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.227759 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.222498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.187531 Printed all double excitations greater than 0.069514 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= 1.137345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111330 30.240838 2 1.137349 30.948830 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.579276757772405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9631 % Double Excitation Contribution (+/-): 0.1708 % / 0.8661 % ||T1||/||T2|| : 9.7693 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 | | 0.703361 | | 3 2 | 1 1 | 3 | | 0.703361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004307 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004548 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004307 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005073 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004548 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005073 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005678 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008692 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005847 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011329 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007532 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004845 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006997 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012012 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008032 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019016 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008037 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005847 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011329 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004845 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005678 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007532 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008692 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004250 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007272 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004250 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008710 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007272 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007055 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011816 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016632 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006997 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012012 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019016 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008032 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008037 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007055 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011816 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016632 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004113 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017066 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004764 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005411 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012347 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015225 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004500 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015349 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005404 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012322 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004469 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011031 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017971 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005349 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008436 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005404 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004113 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012347 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015225 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017066 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012322 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004469 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004500 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011031 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017971 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005349 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008436 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004764 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015349 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005411 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006136 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005990 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005379 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020049 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009137 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006136 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005990 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004601 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005379 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020049 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009137 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004601 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006469 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006469 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008401 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006912 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005228 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005787 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010366 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007119 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004184 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004698 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006978 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007119 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004698 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008401 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005787 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006912 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005228 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004184 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006978 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010366 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.004073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3581 % Double Excitation Contribution (+/-): 0.4506 % / 38.1913 % ||T1||/||T2|| : 1.2601 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 | | 0.553887 | | 3 2 | 1 1 | 3 | | -0.553887 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.408349 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.424783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.156663 Printed all double excitations greater than 0.124325 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.111330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111343 30.241175 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.605282621230742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9646 % Double Excitation Contribution (+/-): 0.1706 % / 0.8648 % ||T1||/||T2|| : 9.7764 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 | | 0.703366 | | 3 2 | 1 1 | 3 | | 0.703366 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004309 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004547 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004309 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005068 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004547 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005068 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005673 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008694 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005848 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011330 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007525 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004846 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006995 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012010 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008031 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018972 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008026 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005848 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011330 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004846 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005673 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007525 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008694 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004252 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007274 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004252 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008714 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007274 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007044 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011801 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016616 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006995 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012010 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018972 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008031 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008026 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007044 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011801 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016616 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004114 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004292 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017058 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004762 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005410 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012333 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015212 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004501 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015343 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005406 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012317 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004468 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011018 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017955 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005351 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008437 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005406 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004114 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004292 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012333 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015212 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017058 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012317 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004468 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004501 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011018 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017955 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005351 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008437 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004762 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015343 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005410 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006130 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005989 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005380 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020016 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009130 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006130 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005989 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004596 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004224 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005380 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020016 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009130 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004596 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004224 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006462 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006462 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008393 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006913 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005227 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005779 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010365 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007774 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007109 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004183 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004695 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006977 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007109 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004695 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008393 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005779 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006913 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005227 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004183 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006977 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010365 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.004070 ******************************************************************************* -------------------------- 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= 0.956360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8578025264 23.3419941215 2 0.8631031378 23.4862310947 3 0.9561495661 26.0181532047 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.858822853945824 @@ 5 2 -106.853522242550468 @@ 5 3 -106.760475814245012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0306 % Double Excitation Contribution : 3.9694 % ||T1||/||T2|| : 4.9186 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 | | 0.684954 | | 7 3 | 1 1 | 16 | | -0.684954 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079069 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2721 % Double Excitation Contribution : 4.7279 % ||T1||/||T2|| : 4.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.347239 | | 5 1 | 1 2 | 7 | | 0.885233 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.081100 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047012 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093698 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044885 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044885 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.050035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0654 % Double Excitation Contribution : 4.9346 % ||T1||/||T2|| : 4.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.714915 | | 1 5 | 2 1 | 20 | | -0.312436 | | 6 2 | 1 1 | 13 | | -0.402393 | | 7 3 | 1 1 | 16 | | -0.402393 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.078109 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.078109 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.069733 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.047106 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044428 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= 0.956150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857803 23.341997 2 0.863103 23.486229 3 0.956150 26.018153 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.760475839389983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0306 % Double Excitation Contribution : 3.9694 % ||T1||/||T2|| : 4.9186 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 | | 0.684954 | | 7 3 | 1 1 | 16 | | -0.684954 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079069 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195990 Printed all double excitations greater than 0.039846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2721 % Double Excitation Contribution : 4.7279 % ||T1||/||T2|| : 4.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.347238 | | 5 1 | 1 2 | 7 | | 0.885233 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.081100 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047012 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093698 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044885 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044885 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.050035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0654 % Double Excitation Contribution : 4.9346 % ||T1||/||T2|| : 4.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.714915 | | 1 5 | 2 1 | 20 | | -0.312436 | | 6 2 | 1 1 | 13 | | -0.402393 | | 7 3 | 1 1 | 16 | | -0.402393 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.078109 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.078109 | | 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.069733 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.047106 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044428 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= 0.863103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857871 23.343856 2 0.863104 23.486258 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.853521247495607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0485 % Double Excitation Contribution : 3.9515 % ||T1||/||T2|| : 4.9302 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 | | 0.685018 | | 7 3 | 1 1 | 16 | | -0.685018 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078732 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2878 % Double Excitation Contribution : 4.7122 % ||T1||/||T2|| : 4.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.347172 | | 5 1 | 1 2 | 7 | | 0.885351 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.080954 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.046936 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093483 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044758 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044758 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.049993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043415 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857874 23.343931 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.858751680600363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0485 % Double Excitation Contribution : 3.9515 % ||T1||/||T2|| : 4.9302 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 | | 0.685018 | | 7 3 | 1 1 | 16 | | -0.685018 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078732 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196009 Printed all double excitations greater than 0.039757 ******************************************************************************* -------------------------- 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= 0.822091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7743986629 21.0724595478 2 0.8024077404 21.8346253184 3 0.8222363414 22.3741889983 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.942226717423566 @@ 5 2 -106.914217639872177 @@ 5 3 -106.894389038881172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4403 % Double Excitation Contribution (+/-): 0.1394 % / 0.4204 % ||T1||/||T2|| : 13.3288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.272633 | | 5 1 | 1 2 | 7 | | 0.443464 | | 6 2 | 1 1 | 13 | | 0.572214 | | 7 3 | 1 1 | 16 | | 0.572214 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006051 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010144 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011172 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011172 | | 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008537 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007626 | | 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003831 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004007 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005668 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006489 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009154 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012097 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009745 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012956 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003114 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004007 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006489 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009154 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009083 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009745 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006220 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012097 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005668 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 | | 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 | | 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004018 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004081 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004081 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007797 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012956 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003114 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003782 | | 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005822 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004047 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003516 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005398 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005398 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003097 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009829 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009829 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006042 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008285 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007581 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003849 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004682 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007608 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007608 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006086 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004047 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003516 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009829 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005398 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003097 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009829 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005997 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006042 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005398 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008285 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007581 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007608 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003849 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004682 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007608 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006086 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009083 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006220 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1650 % Double Excitation Contribution (+/-): 0.1610 % / 0.6740 % ||T1||/||T2|| : 10.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.432532 | | 5 1 | 1 2 | 7 | | 0.694321 | | 6 2 | 1 1 | 13 | | -0.377574 | | 7 3 | 1 1 | 16 | | -0.377574 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3337 % Double Excitation Contribution (+/-): 0.1372 % / 0.5291 % ||T1||/||T2|| : 12.2095 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 | | 0.689865 | | 7 3 | 1 1 | 16 | | -0.689865 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004761 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004349 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009386 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.012790 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004818 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005913 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005217 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003640 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004054 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004435 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004481 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007163 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009467 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.014834 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003348 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003749 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003325 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003652 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004808 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014828 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013694 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003556 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.007039 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005662 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006524 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005331 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004761 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004349 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005217 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003640 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.009467 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.014834 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003348 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003749 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003652 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004808 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009346 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013694 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009386 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014828 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003550 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.012790 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004818 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005913 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004054 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004435 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004481 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.007163 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004350 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.007039 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003651 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005662 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003325 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003556 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003550 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004433 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004433 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004626 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004626 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006524 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005331 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005025 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004416 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005050 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004191 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003733 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007592 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004647 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011891 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007802 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007141 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006971 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003795 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003458 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004070 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003922 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004752 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003304 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003356 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005197 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004399 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006324 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008909 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003528 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003789 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004173 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009302 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008787 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003946 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005589 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003359 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003671 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005272 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005025 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004416 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005050 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004191 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007802 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003733 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007592 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004647 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011891 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007141 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006971 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003795 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003458 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004070 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003922 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004752 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003789 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003304 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003356 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005197 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008909 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003528 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003671 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009302 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008787 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003946 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005589 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004173 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004399 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006324 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003359 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005272 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004733 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007156 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005199 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006491 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004733 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007156 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005199 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009346 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003651 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006491 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 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= 0.822236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774399 21.072462 2 0.802408 21.834628 3 0.822236 22.374191 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.894388981236091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4403 % Double Excitation Contribution (+/-): 0.1394 % / 0.4204 % ||T1||/||T2|| : 13.3288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.272632 | | 5 1 | 1 2 | 7 | | 0.443463 | | 6 2 | 1 1 | 13 | | 0.572215 | | 7 3 | 1 1 | 16 | | 0.572215 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006051 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010144 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011172 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011172 | | 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008537 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007626 | | 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003831 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004007 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005668 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006489 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009154 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012097 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009745 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012956 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003114 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004007 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006489 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009154 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009083 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009745 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006220 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012097 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005668 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 | | 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 | | 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004018 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004081 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004081 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007797 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012956 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003114 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003782 | | 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005822 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004047 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003516 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005398 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005398 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003097 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009829 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009829 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006042 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008285 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007581 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003849 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004682 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007608 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007608 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006086 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004047 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003516 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009829 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005398 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003097 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009829 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005997 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006042 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005398 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008285 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007581 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007608 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003849 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004682 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007608 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006086 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009083 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006220 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1650 % Double Excitation Contribution (+/-): 0.1610 % / 0.6740 % ||T1||/||T2|| : 10.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.432532 | | 5 1 | 1 2 | 7 | | 0.694321 | | 6 2 | 1 1 | 13 | | -0.377574 | | 7 3 | 1 1 | 16 | | -0.377574 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3337 % Double Excitation Contribution (+/-): 0.1372 % / 0.5291 % ||T1||/||T2|| : 12.2095 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 | | 0.689865 | | 7 3 | 1 1 | 16 | | -0.689865 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004761 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004349 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009386 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.012790 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004818 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005913 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005217 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003640 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004054 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004435 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004481 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007163 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009467 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.014834 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003348 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003749 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003325 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003652 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004808 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014828 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013694 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003556 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.007039 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005662 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006524 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005331 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004761 | | 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004349 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005217 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003640 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.009467 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.014834 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003348 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003749 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003652 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004808 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009346 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013694 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009386 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014828 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003550 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.012790 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004818 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005913 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004054 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004435 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004481 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.007163 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004350 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.007039 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003651 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005662 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003325 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003556 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003550 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004433 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004433 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004626 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004626 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006524 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005331 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005025 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004416 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005050 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004191 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003733 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007592 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004647 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011891 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007802 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007141 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006971 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003795 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003458 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004070 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003922 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004752 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003304 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003356 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005197 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004399 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006324 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008909 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003528 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003789 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004173 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009302 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008787 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003946 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005589 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003359 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003671 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005272 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005025 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004416 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005050 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004191 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007802 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003733 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007592 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004647 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011891 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007141 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006971 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003795 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003458 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004070 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003922 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004752 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003789 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003304 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003356 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005197 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008909 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003528 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003671 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009302 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008787 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003946 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005589 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004173 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004399 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006324 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003359 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005272 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004733 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007156 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005199 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006491 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004733 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007156 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005199 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009346 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003651 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006491 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 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= 0.802408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774387 21.072151 2 0.802396 21.834314 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.914229068517415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4403 % Double Excitation Contribution (+/-): 0.1394 % / 0.4204 % ||T1||/||T2|| : 13.3288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.272718 | | 5 1 | 1 2 | 7 | | 0.443601 | | 6 2 | 1 1 | 13 | | 0.572140 | | 7 3 | 1 1 | 16 | | 0.572140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006053 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010147 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003931 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011174 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011174 | | 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006400 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008540 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007628 | | 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003833 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004008 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005667 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006487 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009151 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012095 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009744 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012958 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003113 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004008 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006487 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009151 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009081 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009744 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006219 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012095 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005667 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 | | 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004646 | | 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004019 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004080 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004080 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007799 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012958 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003113 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003783 | | 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005824 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004046 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003515 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005397 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005397 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003098 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009827 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009827 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005996 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006041 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008286 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007585 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003848 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004681 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007607 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007607 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006085 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004046 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003515 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009827 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005397 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003098 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009827 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005996 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006041 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005397 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008286 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007585 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007607 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003848 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004681 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007607 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006085 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009081 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006219 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1650 % Double Excitation Contribution (+/-): 0.1610 % / 0.6740 % ||T1||/||T2|| : 10.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.432526 | | 5 1 | 1 2 | 7 | | 0.694311 | | 6 2 | 1 1 | 13 | | -0.377588 | | 7 3 | 1 1 | 16 | | -0.377588 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018276 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774390 21.072229 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.942235192296621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4409 % Double Excitation Contribution (+/-): 0.1392 % / 0.4199 % ||T1||/||T2|| : 13.3366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.272700 | | 5 1 | 1 2 | 7 | | 0.443625 | | 6 2 | 1 1 | 13 | | 0.572140 | | 7 3 | 1 1 | 16 | | 0.572140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006046 | | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010138 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011164 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011164 | | 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 | | 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008531 | | 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007627 | | 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003832 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003195 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004004 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004900 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004434 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004334 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006455 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004254 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005665 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006481 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009137 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012085 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009734 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003052 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012951 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003113 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003195 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004004 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004334 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006481 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009137 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009072 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009734 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006218 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012085 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004900 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004434 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006455 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004254 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005665 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004378 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004099 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003052 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007096 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007096 | | 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 | | 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004020 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004080 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004080 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007792 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012951 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003113 | | 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003781 | | 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005823 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004043 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003620 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003512 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003927 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003444 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005396 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005396 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003092 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009825 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009825 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005993 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006039 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003444 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008281 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007575 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003484 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003847 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004680 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007606 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004566 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010257 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007606 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006084 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004714 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004043 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003620 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003512 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003927 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009825 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003444 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003444 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005396 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003092 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009825 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005993 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006039 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005396 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008281 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007575 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003484 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007606 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010257 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004566 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003847 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004680 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007606 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006084 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004714 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004334 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004334 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009072 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004099 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006218 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002991 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.140991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6387001748 17.3799158510 2 0.8932312450 24.3060585964 3 1.1389978869 30.9937091154 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.077925205535507 @@ 6 2 -106.823394135306316 @@ 6 3 -106.577627493397770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3220 % Double Excitation Contribution : 4.6780 % ||T1||/||T2|| : 4.5140 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 | | 0.964973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108535 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050487 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071940 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044113 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5621 % Double Excitation Contribution : 4.4379 % ||T1||/||T2|| : 4.6404 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 | | 0.974059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042944 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070756 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.068075 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043907 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2948 % Double Excitation Contribution : 5.7052 % ||T1||/||T2|| : 4.0655 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 | | 0.966659 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081054 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060316 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052604 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.065512 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047771 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= 1.138998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638699 17.379882 2 0.893231 24.306047 3 1.138998 30.993716 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.577627244981073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3220 % Double Excitation Contribution : 4.6780 % ||T1||/||T2|| : 4.5140 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 | | 0.964973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108535 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050487 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071940 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044113 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5621 % Double Excitation Contribution : 4.4379 % ||T1||/||T2|| : 4.6404 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 | | 0.974059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042944 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070756 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.068075 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043907 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2948 % Double Excitation Contribution : 5.7052 % ||T1||/||T2|| : 4.0655 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 | | 0.966659 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081054 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060316 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052604 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.065512 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047771 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= 0.893231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638628 17.377953 2 0.893234 24.306135 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.823391325199466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3667 % Double Excitation Contribution : 4.6333 % ||T1||/||T2|| : 4.5369 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 | | 0.965207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107811 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050379 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071388 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6017 % Double Excitation Contribution : 4.3983 % ||T1||/||T2|| : 4.6622 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 | | 0.974270 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042850 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070244 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.067627 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043798 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.057966 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069223 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041944 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638574 17.376476 Converged root to diff. 0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.078051600300896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4067 % Double Excitation Contribution : 4.5933 % ||T1||/||T2|| : 4.5575 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 | | 0.965415 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107164 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050273 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.070904 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043911 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042864 ******************************************************************************* -------------------------- 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= 1.127074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5759760546 15.6731057163 2 0.8798173529 23.9410480235 3 1.1257344399 30.6327923637 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.140649325762269 @@ 6 2 -106.836808027450047 @@ 6 3 -106.590890940375232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9984 % Double Excitation Contribution (+/-): 0.2006 % / 0.8010 % ||T1||/||T2|| : 9.9419 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 | | 0.977726 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020629 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038072 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023381 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8633 % Double Excitation Contribution (+/-): 0.1720 % / 0.9648 % ||T1||/||T2|| : 9.3259 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 | | 0.986981 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021567 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035358 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035569 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021830 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3954 % Double Excitation Contribution (+/-): 0.2891 % / 1.3155 % ||T1||/||T2|| : 7.8309 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 | | 0.983375 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.025484 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042558 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032061 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026787 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.038106 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.035714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025334 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= 1.125734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575975 15.673069 2 0.879816 23.941019 3 1.125733 30.632752 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.590892419777447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9984 % Double Excitation Contribution (+/-): 0.2006 % / 0.8010 % ||T1||/||T2|| : 9.9419 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 | | 0.977726 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020629 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038072 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023381 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8633 % Double Excitation Contribution (+/-): 0.1720 % / 0.9648 % ||T1||/||T2|| : 9.3259 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 | | 0.986981 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021567 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035358 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035569 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021830 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3954 % Double Excitation Contribution (+/-): 0.2891 % / 1.3155 % ||T1||/||T2|| : 7.8309 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 | | 0.983375 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.025484 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042558 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032061 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026787 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.038106 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.035714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025334 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= 0.879816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575936 15.672029 2 0.879814 23.940959 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.836811302923365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0069 % Double Excitation Contribution (+/-): 0.1988 % / 0.7943 % ||T1||/||T2|| : 9.9846 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 | | 0.977787 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020591 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037823 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023332 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025975 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.020896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.1704 % / 0.9569 % ||T1||/||T2|| : 9.3655 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 | | 0.987038 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021527 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035124 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035356 | | 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021782 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575907 15.671224 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.140718474632834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0159 % Double Excitation Contribution (+/-): 0.1970 % / 0.7871 % ||T1||/||T2|| : 10.0309 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 | | 0.977854 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020549 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037548 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023273 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025847 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.020724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019840 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.140991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6387001748 17.3799158510 2 0.8932312450 24.3060585964 3 1.1389978869 30.9937091154 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.077925205535493 @@ 7 2 -106.823394135306302 @@ 7 3 -106.577627493397756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3220 % Double Excitation Contribution : 4.6780 % ||T1||/||T2|| : 4.5140 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 | | 0.964973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071940 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050487 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044113 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108535 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5621 % Double Excitation Contribution : 4.4379 % ||T1||/||T2|| : 4.6404 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 | | 0.974059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043907 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042944 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.068075 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070756 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2948 % Double Excitation Contribution : 5.7052 % ||T1||/||T2|| : 4.0655 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 | | 0.966659 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081054 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.065512 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052604 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060316 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047771 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= 1.138998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638699 17.379882 2 0.893231 24.306047 3 1.138998 30.993716 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.577627244981059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3220 % Double Excitation Contribution : 4.6780 % ||T1||/||T2|| : 4.5140 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 | | 0.964973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071940 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050487 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044113 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108535 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5621 % Double Excitation Contribution : 4.4379 % ||T1||/||T2|| : 4.6404 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 | | 0.974059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043907 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042944 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.068075 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070756 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2948 % Double Excitation Contribution : 5.7052 % ||T1||/||T2|| : 4.0655 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 | | 0.966659 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081054 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.065512 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052604 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060316 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194211 Printed all double excitations greater than 0.047771 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= 0.893231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638628 17.377953 2 0.893234 24.306135 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.823391325199452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3667 % Double Excitation Contribution : 4.6333 % ||T1||/||T2|| : 4.5369 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 | | 0.965207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071388 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050379 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107811 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6017 % Double Excitation Contribution : 4.3983 % ||T1||/||T2|| : 4.6622 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 | | 0.974270 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043798 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042850 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.067627 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070244 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.057966 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069223 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041944 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638574 17.376476 Converged root to diff. 0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.078051600300896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4067 % Double Excitation Contribution : 4.5933 % ||T1||/||T2|| : 4.5575 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 | | 0.965415 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.070904 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050273 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043911 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107164 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042864 ******************************************************************************* -------------------------- 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= 1.127074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5759760546 15.6731057163 2 0.8798173529 23.9410480235 3 1.1257344399 30.6327923637 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.140649325762254 @@ 7 2 -106.836808027450033 @@ 7 3 -106.590890940375246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9984 % Double Excitation Contribution (+/-): 0.2006 % / 0.8010 % ||T1||/||T2|| : 9.9419 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 | | 0.977726 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021053 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038072 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020629 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023381 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8633 % Double Excitation Contribution (+/-): 0.1720 % / 0.9648 % ||T1||/||T2|| : 9.3259 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 | | 0.986981 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021830 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021567 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035569 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035358 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3954 % Double Excitation Contribution (+/-): 0.2891 % / 1.3155 % ||T1||/||T2|| : 7.8309 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 | | 0.983375 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.025484 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042558 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.038106 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026787 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032061 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.035714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025334 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= 1.125734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575975 15.673069 2 0.879816 23.941019 3 1.125733 30.632752 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.590892419777447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9984 % Double Excitation Contribution (+/-): 0.2006 % / 0.8010 % ||T1||/||T2|| : 9.9419 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 | | 0.977726 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021053 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038072 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020629 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023381 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8633 % Double Excitation Contribution (+/-): 0.1720 % / 0.9648 % ||T1||/||T2|| : 9.3259 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 | | 0.986981 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021830 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021567 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035569 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035358 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3954 % Double Excitation Contribution (+/-): 0.2891 % / 1.3155 % ||T1||/||T2|| : 7.8309 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 | | 0.983375 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.025484 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042558 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.038106 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026787 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032061 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.035714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025334 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= 0.879816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575936 15.672029 2 0.879814 23.940959 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.836811302923337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0069 % Double Excitation Contribution (+/-): 0.1988 % / 0.7943 % ||T1||/||T2|| : 9.9846 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 | | 0.977787 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.020896 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037823 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020591 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023332 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8728 % Double Excitation Contribution (+/-): 0.1704 % / 0.9569 % ||T1||/||T2|| : 9.3655 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 | | 0.987038 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021782 | | 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021527 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035356 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035124 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021234 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575907 15.671224 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.140718474632820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0159 % Double Excitation Contribution (+/-): 0.1970 % / 0.7871 % ||T1||/||T2|| : 10.0309 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 | | 0.977854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.020724 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037548 | | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020549 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023273 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019840 ******************************************************************************* -------------------------- 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= 1.396279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8561600886 23.2973011151 2 0.8574280655 23.3318045236 3 1.3123262272 35.7102131763 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.860465291758530 @@ 8 2 -106.859197314789142 @@ 8 3 -106.404299153149978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5480 % Double Excitation Contribution : 2.4520 % ||T1||/||T2|| : 6.3074 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 | | 0.688285 | | 7 2 | 1 1 | 3 | | -0.688285 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.031362 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033867 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.031362 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9255 % Double Excitation Contribution : 4.0745 % ||T1||/||T2|| : 4.8521 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 | | 0.684568 | | 7 2 | 1 1 | 3 | | 0.684568 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081159 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0146 % Double Excitation Contribution : 99.9854 % ||T1||/||T2|| : 0.0121 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 | | 0.006945 | | 6 3 | 2 1 | 7 | | 0.004966 | | 7 2 | 1 1 | 3 | | -0.006945 | | 7 2 | 2 1 | 4 | | -0.004966 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.632635 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.201044 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.632635 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.201044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.002415 Printed all double excitations greater than 0.199985 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.312326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856173 23.297641 2 0.857507 23.333962 3 1.314378 35.766041 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.314378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856173 23.297646 2 0.857506 23.333924 3 1.314332 35.764785 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.402293670854021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5550 % Double Excitation Contribution : 2.4450 % ||T1||/||T2|| : 6.3166 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 | | 0.688313 | | 7 2 | 1 1 | 3 | | -0.688313 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033776 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9484 % Double Excitation Contribution : 4.0516 % ||T1||/||T2|| : 4.8664 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 | | 0.684649 | | 7 2 | 1 1 | 3 | | 0.684649 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080709 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 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 : 35.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0146 % Double Excitation Contribution : 99.9854 % ||T1||/||T2|| : 0.0121 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 | | 0.006796 | | 6 3 | 2 1 | 7 | | 0.005194 | | 7 2 | 1 1 | 3 | | -0.006796 | | 7 2 | 2 1 | 4 | | -0.005194 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.631751 | | 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.202254 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.631751 | | 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.202254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.002420 Printed all double excitations greater than 0.199985 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= 0.857506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856261 23.300042 2 0.857875 23.343975 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= 0.857875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856261 23.300042 2 0.857875 23.343970 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.858750252021778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5876 % Double Excitation Contribution : 2.4124 % ||T1||/||T2|| : 6.3602 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 | | 0.688438 | | 7 2 | 1 1 | 3 | | -0.688438 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033357 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0500 % Double Excitation Contribution : 3.9500 % ||T1||/||T2|| : 4.9312 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 | | 0.685023 | | 7 2 | 1 1 | 3 | | 0.685023 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078692 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039749 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856261 23.300042 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.860364556380532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5876 % Double Excitation Contribution : 2.4124 % ||T1||/||T2|| : 6.3602 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 | | 0.688438 | | 7 2 | 1 1 | 3 | | -0.688438 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033357 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031064 ******************************************************************************* -------------------------- 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= 1.230758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8222189343 22.3737153248 2 0.8482618699 23.0823796517 3 1.1603981883 31.5760409379 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.894406446061637 @@ 8 2 -106.868363510449683 @@ 8 3 -106.556227192037980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3250 % Double Excitation Contribution (+/-): 0.1395 % / 0.5355 % ||T1||/||T2|| : 12.1305 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 | | 0.689825 | | 7 2 | 1 1 | 3 | | 0.689825 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005230 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003880 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005266 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004058 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005162 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003653 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005162 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004058 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005230 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004459 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009472 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005266 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004459 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003880 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004383 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004628 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004628 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005043 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004425 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005096 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004193 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011919 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003735 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004690 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007823 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007195 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006991 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003824 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003462 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004073 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007609 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003945 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004800 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003315 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003357 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003673 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003797 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005201 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004404 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006338 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004180 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009462 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008870 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003981 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005606 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008927 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003533 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003362 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005275 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005043 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004425 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005096 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004193 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007609 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004690 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007823 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011919 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007195 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006991 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003735 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003824 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003462 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004073 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003945 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004800 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003315 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003357 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005201 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003797 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009462 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008870 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003981 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005606 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004180 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004404 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006338 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008927 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003533 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003673 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003362 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005275 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009641 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015047 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003389 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003782 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012970 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004836 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006906 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004813 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005216 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003654 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004811 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005922 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006503 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004081 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004458 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004504 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007192 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006562 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005340 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004367 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004740 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007175 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003640 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016159 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012686 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003520 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003989 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004813 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004367 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004740 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007175 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003640 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009641 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015047 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003389 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003782 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005216 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003654 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004811 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006503 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009472 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012686 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003989 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016159 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012970 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004836 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005922 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004081 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004458 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004504 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007192 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005340 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004383 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006906 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003653 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003520 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.003286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7679 % Double Excitation Contribution (+/-): 0.1776 % / 1.0546 % ||T1||/||T2|| : 8.9532 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 | | -0.692025 | | 7 2 | 1 1 | 3 | | 0.692025 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042417 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6906 % Double Excitation Contribution (+/-): 0.5917 % / 97.7177 % ||T1||/||T2|| : 0.1311 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 | | 0.103472 | | 8 1 | 1 2 | 2 | | -0.078284 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.673365 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.673365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.026005 Printed all double excitations greater than 0.198302 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= 1.160398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822220 22.373753 2 0.848328 23.084174 3 1.161715 31.611884 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= 1.161715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822221 22.373773 2 0.848328 23.084179 3 1.161692 31.611241 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.554933606593735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3265 % Double Excitation Contribution (+/-): 0.1391 % / 0.5344 % ||T1||/||T2|| : 12.1443 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 | | 0.689837 | | 7 2 | 1 1 | 3 | | 0.689837 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005226 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003879 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005264 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004058 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005161 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003653 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005161 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004058 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005226 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004455 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009449 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005264 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004455 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003879 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004377 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004627 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004627 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005037 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004424 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005088 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011912 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003735 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004683 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007818 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007186 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006989 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003819 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003461 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004073 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007606 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003941 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004793 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003313 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003672 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003794 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005200 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004403 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006336 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004177 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009436 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008855 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003975 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005603 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008924 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003533 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003361 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005275 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005037 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004424 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005088 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007606 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004683 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007818 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011912 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007186 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006989 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003735 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003819 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003461 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004073 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003941 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004793 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003313 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005200 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003794 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009436 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008855 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003975 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005603 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004177 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004403 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006336 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008924 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003533 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003672 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003361 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005275 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009612 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015015 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003381 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003777 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012946 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004833 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006898 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004801 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005213 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005920 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006501 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004075 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004452 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004500 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007186 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006553 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005336 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004364 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004738 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007171 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003639 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016129 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012659 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003513 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003988 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004801 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004364 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004738 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007171 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003639 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009612 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015015 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003381 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003777 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005213 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006501 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009449 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012659 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003988 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016129 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012946 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004833 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005920 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004075 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004452 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004500 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007186 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005336 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004377 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006898 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003653 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003513 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7733 % Double Excitation Contribution (+/-): 0.1769 % / 1.0498 % ||T1||/||T2|| : 8.9732 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 | | -0.692047 | | 7 2 | 1 1 | 3 | | 0.692047 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042235 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6993 % Double Excitation Contribution (+/-): 0.5908 % / 97.7100 % ||T1||/||T2|| : 0.1315 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 | | 0.103792 | | 8 1 | 1 2 | 2 | | -0.078400 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.673253 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.673253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.026071 Printed all double excitations greater than 0.198293 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= 0.848328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822232 22.374072 2 0.848601 23.091601 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= 0.848601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822232 22.374075 2 0.848601 23.091602 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.868024605159889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1373 % / 0.5296 % ||T1||/||T2|| : 12.2042 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 | | 0.689868 | | 7 2 | 1 1 | 3 | | 0.689868 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005219 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003877 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005259 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004059 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005159 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003652 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005159 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004059 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005219 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004434 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009350 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005259 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004434 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003877 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004356 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004626 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004626 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005029 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004419 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005052 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011893 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003731 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004651 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007805 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007144 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006974 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003796 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004070 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007593 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003921 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004756 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003305 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003671 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003789 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005197 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004399 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006324 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004173 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009310 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008788 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003948 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005588 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008911 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003529 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003360 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005272 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005029 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004419 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005052 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007593 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004651 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007805 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011893 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007144 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006974 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003731 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003796 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004070 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003921 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004756 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003305 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005197 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003789 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009310 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008788 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003948 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005588 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004173 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004399 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006324 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008911 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003529 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003671 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003360 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005272 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009477 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.014851 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003349 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003754 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012809 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004822 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006876 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004765 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005200 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005915 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006492 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004056 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004435 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004484 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007165 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006524 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005331 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004350 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004734 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007158 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003641 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016000 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012538 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003499 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003990 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004765 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004350 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004734 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007158 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003641 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009477 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.014851 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003349 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003754 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005200 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006492 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009350 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012538 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003990 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016000 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012809 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004822 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005915 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004056 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004435 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004484 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007165 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005331 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004356 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006876 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003652 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003499 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7949 % Double Excitation Contribution (+/-): 0.1747 % / 1.0304 % ||T1||/||T2|| : 9.0543 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 | | -0.692130 | | 7 2 | 1 1 | 3 | | 0.692130 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041490 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198791 Printed all double excitations greater than 0.021955 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822222 22.373787 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.894403813194074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1373 % / 0.5296 % ||T1||/||T2|| : 12.2042 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 | | 0.689868 | | 7 2 | 1 1 | 3 | | 0.689868 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005219 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003877 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005259 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004059 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005159 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003652 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005159 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004059 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005219 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004434 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009350 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005259 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004434 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003877 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004356 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004626 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004626 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005029 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004419 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005052 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011893 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003731 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004651 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007805 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007144 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006974 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003796 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004070 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007593 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003921 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004756 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003305 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003671 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003789 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005197 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004399 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006324 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004173 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009310 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008788 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003948 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005588 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008911 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003529 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003360 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005272 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005029 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004419 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005052 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007593 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004651 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007805 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011893 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007144 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006974 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003731 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003796 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004070 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003921 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004756 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003305 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005197 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003789 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009310 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008788 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003948 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005588 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004173 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004399 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006324 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008911 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003529 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003671 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003360 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005272 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009477 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.014851 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003349 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003754 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012809 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004822 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006876 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004765 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005200 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005915 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006492 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004056 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004435 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004484 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007165 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006524 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005331 | | 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004350 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004734 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007158 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003641 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016000 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012538 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003499 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003990 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004765 | | 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004350 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004734 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007158 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003641 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009477 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.014851 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003349 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003754 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005200 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006492 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009350 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012538 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003990 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016000 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012809 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004822 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005915 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004056 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004435 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004484 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007165 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005331 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004356 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006876 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003652 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003499 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -107.4802994118 Total MP2 energy: -107.6968272682 Total CC2 energy: -107.6974968389 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8938305 | 24.32236 | 196173.108 | 97.45 | | ^1Ag | 2 | 0.9748253 | 26.52634 | 213949.414 | 96.64 | | ^1Ag | 3 | 1.1016987 | 29.97875 | 241794.920 | 96.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7907462 | 21.51730 | 173548.738 | 99.59 | | ^3Ag | 2 | 0.9571947 | 26.04659 | 210079.942 | 98.74 | | ^3Ag | 3 | 1.0137444 | 27.58539 | 222491.174 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6764371 | 18.40679 | 148460.774 | 97.27 | | ^1B3u | 2 | 0.9121613 | 24.82117 | 200196.257 | 97.44 | | ^1B3u | 3 | 1.2138644 | 33.03093 | 266412.446 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5704311 | 15.52222 | 125195.159 | 99.39 | | ^3B3u | 2 | 0.8836813 | 24.04619 | 193945.616 | 99.26 | | ^3B3u | 3 | 1.1948416 | 32.51329 | 262237.414 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6764371 | 18.40679 | 148460.774 | 97.27 | | ^1B2u | 2 | 0.9121613 | 24.82117 | 200196.257 | 97.44 | | ^1B2u | 3 | 1.2138644 | 33.03093 | 266412.446 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5704311 | 15.52222 | 125195.159 | 99.39 | | ^3B2u | 2 | 0.8836813 | 24.04619 | 193945.616 | 99.26 | | ^3B2u | 3 | 1.1948416 | 32.51329 | 262237.414 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1448659 | 31.15339 | 251269.014 | 98.10 | | ^1B1g | 2 | 1.1498523 | 31.28907 | 252363.410 | 98.19 | | ^1B1g | 3 | 1.7834841 | 48.53107 | 391429.519 | 96.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1228622 | 30.55464 | 246439.773 | 99.48 | | ^3B1g | 2 | 1.1514078 | 31.33140 | 252704.792 | 99.42 | | ^3B1g | 3 | 1.7666115 | 48.07194 | 387726.409 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8661801 | 23.56996 | 190104.564 | 98.06 | | ^1B1u | 2 | 0.8685280 | 23.63385 | 190619.858 | 97.28 | | ^1B1u | 3 | 0.9611776 | 26.15497 | 210954.099 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7767221 | 21.13568 | 170470.791 | 99.61 | | ^3B1u | 2 | 0.8062968 | 21.94045 | 176961.688 | 99.51 | | ^3B1u | 3 | 0.8249729 | 22.44866 | 181060.629 | 99.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6419959 | 17.46960 | 140901.810 | 97.27 | | ^1B2g | 2 | 0.8981285 | 24.43932 | 197116.409 | 97.58 | | ^1B2g | 3 | 1.1499938 | 31.29292 | 252394.455 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5776029 | 15.71737 | 126769.182 | 99.33 | | ^3B2g | 2 | 0.8842966 | 24.06293 | 194080.663 | 99.32 | | ^3B2g | 3 | 1.1348591 | 30.88109 | 249072.785 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6419959 | 17.46960 | 140901.810 | 97.27 | | ^1B3g | 2 | 0.8981285 | 24.43932 | 197116.409 | 97.58 | | ^1B3g | 3 | 1.1499938 | 31.29292 | 252394.455 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5776029 | 15.71737 | 126769.182 | 99.33 | | ^3B3g | 2 | 0.8842966 | 24.06293 | 194080.663 | 99.32 | | ^3B3g | 3 | 1.1348591 | 30.88109 | 249072.785 | 99.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8595550 | 23.38968 | 188650.508 | 98.39 | | ^1Au | 2 | 0.8661807 | 23.56998 | 190104.689 | 98.06 | | ^1Au | 3 | 1.5999206 | 43.53605 | 351141.977 | 96.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8249734 | 22.44867 | 181060.732 | 99.53 | | ^3Au | 2 | 0.8582430 | 23.35398 | 188362.568 | 99.38 | | ^3Au | 3 | 1.5683779 | 42.67773 | 344219.163 | 99.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.8036663826 2 ^1Ag -106.7226715707 3 ^1Ag -106.5957981123 1 ^3Ag -106.9067505982 2 ^3Ag -106.7403021832 3 ^3Ag -106.6837524488 1 ^1B3u -107.0210597759 2 ^1B3u -106.7853355669 3 ^1B3u -106.4836324065 1 ^3B3u -107.1270657157 2 ^3B3u -106.8138155813 3 ^3B3u -106.5026552533 1 ^1B2u -107.0210597759 2 ^1B2u -106.7853355669 3 ^1B2u -106.4836324065 1 ^3B2u -107.1270657157 2 ^3B2u -106.8138155813 3 ^3B2u -106.5026552533 1 ^1B1g -106.5526309629 2 ^1B1g -106.5476445246 3 ^1B1g -105.9140127046 1 ^3B1g -106.5746346049 2 ^3B1g -106.5460890738 3 ^3B1g -105.9308853184 1 ^1B1u -106.8313167050 2 ^1B1u -106.8289688542 3 ^1B1u -106.7363192332 1 ^3B1u -106.9207747564 2 ^3B1u -106.8912000526 3 ^3B1u -106.8725239047 1 ^1B2g -107.0555009476 2 ^1B2g -106.7993683867 3 ^1B2g -106.5475030734 1 ^3B2g -107.1198939404 2 ^3B2g -106.8132002642 3 ^3B2g -106.5626377193 1 ^1B3g -107.0555009476 2 ^1B3g -106.7993683867 3 ^1B3g -106.5475030734 1 ^3B3g -107.1198939404 2 ^3B3g -106.8132002642 3 ^3B3g -106.5626377193 1 ^1Au -106.8379418702 2 ^1Au -106.8313161353 3 ^1Au -106.0975762571 1 ^3Au -106.8725234361 2 ^3Au -106.8392538242 3 ^3Au -106.1291189173 Total SCF energy: -107.4802994118 Total RSTAR energy: -107.6974968389 Total CCSD energy: -107.7121762471 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8879232 | 24.16162 | 194876.625 | 96.05 | | ^1Ag | 2 | 0.9708959 | 26.41942 | 213087.009 | 95.43 | | ^1Ag | 3 | 1.0921270 | 29.71829 | 239694.174 | 95.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7887608 | 21.46327 | 173112.985 | 99.40 | | ^3Ag | 2 | 0.9550332 | 25.98778 | 209605.568 | 98.52 | | ^3Ag | 3 | 1.0089936 | 27.45611 | 221448.504 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6704729 | 18.24449 | 147151.784 | 95.65 | | ^1B3u | 2 | 0.9042761 | 24.60660 | 198465.657 | 96.03 | | ^1B3u | 3 | 1.2041405 | 32.76633 | 264278.284 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5683023 | 15.46429 | 124727.932 | 99.17 | | ^3B3u | 2 | 0.8767254 | 23.85691 | 192418.983 | 98.92 | | ^3B3u | 3 | 1.1864908 | 32.28606 | 260404.637 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6704729 | 18.24449 | 147151.784 | 95.65 | | ^1B2u | 2 | 0.9042761 | 24.60660 | 198465.657 | 96.03 | | ^1B2u | 3 | 1.2041405 | 32.76633 | 264278.284 | 95.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5683023 | 15.46429 | 124727.932 | 99.17 | | ^3B2u | 2 | 0.8767254 | 23.85691 | 192418.983 | 98.92 | | ^3B2u | 3 | 1.1864908 | 32.28606 | 260404.637 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1340562 | 30.85924 | 248896.573 | 96.70 | | ^1B1g | 2 | 1.1378035 | 30.96121 | 249719.006 | 96.59 | | ^1B1g | 3 | 1.2359232 | 33.63118 | 271253.788 | 0.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1126410 | 30.27650 | 244196.474 | 99.10 | | ^3B1g | 2 | 1.1393548 | 31.00342 | 250059.470 | 98.99 | | ^3B1g | 3 | 1.2083333 | 32.88042 | 265198.504 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8594540 | 23.38693 | 188628.337 | 96.63 | | ^1B1u | 2 | 0.8631343 | 23.48708 | 189436.082 | 95.84 | | ^1B1u | 3 | 0.9563603 | 26.02389 | 209896.821 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7733717 | 21.04451 | 169735.467 | 99.49 | | ^3B1u | 2 | 0.8024463 | 21.83567 | 176116.594 | 99.26 | | ^3B1u | 3 | 0.8220911 | 22.37024 | 180428.131 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6376400 | 17.35107 | 139945.794 | 95.96 | | ^1B2g | 2 | 0.8923926 | 24.28324 | 195857.545 | 96.13 | | ^1B2g | 3 | 1.1409908 | 31.04794 | 250418.523 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5752153 | 15.65240 | 126245.156 | 99.12 | | ^3B2g | 2 | 0.8789807 | 23.91828 | 192913.968 | 99.00 | | ^3B2g | 3 | 1.1270745 | 30.66926 | 247364.252 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6376400 | 17.35107 | 139945.794 | 95.96 | | ^1B3g | 2 | 0.8923926 | 24.28324 | 195857.545 | 96.13 | | ^1B3g | 3 | 1.1409908 | 31.04794 | 250418.523 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5752153 | 15.65240 | 126245.156 | 99.12 | | ^3B3g | 2 | 0.8789807 | 23.91828 | 192913.968 | 99.00 | | ^3B3g | 3 | 1.1270745 | 30.66926 | 247364.252 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8567647 | 23.31375 | 188038.110 | 97.81 | | ^1Au | 2 | 0.8594539 | 23.38693 | 188628.337 | 96.63 | | ^1Au | 3 | 1.3962786 | 37.99467 | 306447.720 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8220907 | 22.37023 | 180428.056 | 99.40 | | ^3Au | 2 | 0.8504333 | 23.14147 | 186648.541 | 98.98 | | ^3Au | 3 | 1.2307583 | 33.49064 | 270120.219 | 2.25 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.8242530008 2 ^1Ag -106.7412803854 3 ^1Ag -106.6200492238 1 ^3Ag -106.9234154438 2 ^3Ag -106.7571429996 3 ^3Ag -106.7031826120 1 ^1B3u -107.0417033789 2 ^1B3u -106.8079001701 3 ^1B3u -106.5080357728 1 ^3B3u -107.1438739704 2 ^3B3u -106.8354508430 3 ^3B3u -106.5256854091 1 ^1B2u -107.0417033789 2 ^1B2u -106.8079001701 3 ^1B2u -106.5080357728 1 ^3B2u -107.1438739704 2 ^3B2u -106.8354508430 3 ^3B2u -106.5256854091 1 ^1B1g -106.5781200080 2 ^1B1g -106.5743727252 3 ^1B1g -106.4762530384 1 ^3B1g -106.5995352356 2 ^3B1g -106.5728214581 3 ^3B1g -106.5038429442 1 ^1B1u -106.8527222967 2 ^1B1u -106.8490419424 3 ^1B1u -106.7558159514 1 ^3B1u -106.9388045483 2 ^3B1u -106.9097299925 3 ^3B1u -106.8900851848 1 ^1B2g -107.0745362869 2 ^1B2g -106.8197836006 3 ^1B2g -106.5711854909 1 ^3B2g -107.1369609879 2 ^3B2g -106.8331955242 3 ^3B2g -106.5851017761 1 ^1B3g -107.0745362869 2 ^1B3g -106.8197836006 3 ^1B3g -106.5711854909 1 ^3B3g -107.1369609879 2 ^3B3g -106.8331955242 3 ^3B3g -106.5851017761 1 ^1Au -106.8554115717 2 ^1Au -106.8527222974 3 ^1Au -106.3158976838 1 ^3Au -106.8900855260 2 ^3Au -106.8617429129 3 ^3Au -106.4814179602 Total SCF energy: -107.4802994118 Total RSTAR energy: -107.7121762471 Total CC3 energy: -107.7166253803 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8884511 | 24.17598 | 194992.474 | 95.49 | | ^1Ag | 2 | 0.9714224 | 26.43375 | 213202.577 | 94.54 | | ^1Ag | 3 | 1.0914115 | 29.69882 | 239537.133 | 94.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7896006 | 21.48612 | 173297.293 | 99.33 | | ^3Ag | 2 | 0.9560080 | 26.01430 | 209819.493 | 98.21 | | ^3Ag | 3 | 1.0090283 | 27.45706 | 221456.119 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6708729 | 18.25538 | 147239.581 | 95.06 | | ^1B3u | 2 | 0.9049550 | 24.62508 | 198614.654 | 95.45 | | ^1B3u | 3 | 1.2019981 | 32.70803 | 263808.086 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5692202 | 15.48927 | 124929.391 | 99.08 | | ^3B3u | 2 | 0.8775128 | 23.87834 | 192591.792 | 98.77 | | ^3B3u | 3 | 1.1848371 | 32.24106 | 260041.684 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6708729 | 18.25538 | 147239.581 | 95.06 | | ^1B2u | 2 | 0.9049550 | 24.62508 | 198614.654 | 95.45 | | ^1B2u | 3 | 1.2019981 | 32.70803 | 263808.086 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5692202 | 15.48927 | 124929.391 | 99.08 | | ^3B2u | 2 | 0.8775128 | 23.87834 | 192591.792 | 98.77 | | ^3B2u | 3 | 1.1848371 | 32.24106 | 260041.684 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1324663 | 30.81597 | 248547.611 | 96.23 | | ^1B1g | 2 | 1.1363088 | 30.92054 | 249390.963 | 96.08 | | ^1B1g | 3 | 1.1658149 | 31.72344 | 255866.799 | 0.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1113428 | 30.24117 | 243911.540 | 98.96 | | ^3B1g | 2 | 1.1373486 | 30.94883 | 249619.167 | 61.36 | | ^3B1g | 3 | 1.1379224 | 30.96444 | 249745.095 | 87.92 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8578737 | 23.34393 | 188281.512 | 96.05 | | ^1B1u | 2 | 0.8631041 | 23.48626 | 189429.460 | 95.29 | | ^1B1u | 3 | 0.9561495 | 26.01815 | 209850.566 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7743902 | 21.07223 | 169958.999 | 99.44 | | ^3B1u | 2 | 0.8023963 | 21.83431 | 176105.633 | 99.16 | | ^3B1u | 3 | 0.8222364 | 22.37419 | 180460.029 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6385738 | 17.37648 | 140150.744 | 95.41 | | ^1B2g | 2 | 0.8932341 | 24.30614 | 196042.213 | 95.60 | | ^1B2g | 3 | 1.1389981 | 30.99372 | 249981.194 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5759069 | 15.67122 | 126396.955 | 99.02 | | ^3B2g | 2 | 0.8798141 | 23.94096 | 193096.869 | 98.87 | | ^3B2g | 3 | 1.1257330 | 30.63275 | 247069.824 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6385738 | 17.37648 | 140150.744 | 95.41 | | ^1B3g | 2 | 0.8932341 | 24.30614 | 196042.213 | 95.60 | | ^1B3g | 3 | 1.1389981 | 30.99372 | 249981.194 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5759069 | 15.67122 | 126396.955 | 99.02 | | ^3B3g | 2 | 0.8798141 | 23.94096 | 193096.869 | 98.87 | | ^3B3g | 3 | 1.1257330 | 30.63275 | 247069.824 | 98.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8562608 | 23.30004 | 187927.527 | 97.59 | | ^1Au | 2 | 0.8578751 | 23.34397 | 188281.826 | 96.05 | | ^1Au | 3 | 1.3143317 | 35.76479 | 288462.465 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8222216 | 22.37379 | 180456.774 | 99.33 | | ^3Au | 2 | 0.8486008 | 23.09160 | 186246.341 | 98.79 | | ^3Au | 3 | 1.1616918 | 31.61124 | 254961.871 | 1.70 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.8281742876 2 ^1Ag -106.7452029558 3 ^1Ag -106.6252138869 1 ^3Ag -106.9270248088 2 ^3Ag -106.7606174194 3 ^3Ag -106.7075970513 1 ^1B3u -107.0457524789 2 ^1B3u -106.8116704238 3 ^1B3u -106.5146272872 1 ^3B3u -107.1474051862 2 ^3B3u -106.8391125995 3 ^3B3u -106.5317882753 1 ^1B2u -107.0457524789 2 ^1B2u -106.8116704238 3 ^1B2u -106.5146272872 1 ^3B2u -107.1474051862 2 ^3B2u -106.8391125995 3 ^3B2u -106.5317882753 1 ^1B1g -106.5841591292 2 ^1B1g -106.5803165344 3 ^1B1g -106.5508104529 1 ^3B1g -106.6052826212 2 ^3B1g -106.5792767578 3 ^3B1g -106.5787029883 1 ^1B1u -106.8587516806 2 ^1B1u -106.8535212475 3 ^1B1u -106.7604758394 1 ^3B1u -106.9422351923 2 ^3B1u -106.9142290685 3 ^3B1u -106.8943889812 1 ^1B2g -107.0780516003 2 ^1B2g -106.8233913252 3 ^1B2g -106.5776272450 1 ^3B2g -107.1407184746 2 ^3B2g -106.8368113029 3 ^3B2g -106.5908924198 1 ^1B3g -107.0780516003 2 ^1B3g -106.8233913252 3 ^1B3g -106.5776272450 1 ^3B3g -107.1407184746 2 ^3B3g -106.8368113029 3 ^3B3g -106.5908924198 1 ^1Au -106.8603645564 2 ^1Au -106.8587502520 3 ^1Au -106.4022936709 1 ^3Au -106.8944038132 2 ^3Au -106.8680246052 3 ^3Au -106.5549336066 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 822.895 155.105 Date and time (Linux) : Wed Oct 9 09:05:34 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 43 seconds Total wall time used in DALTON: 2 minutes 35 seconds Date and time (Linux) : Wed Oct 9 09:05:34 2019 Host name : nazare077.cluster