************************************************************************ *************** 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 10:00:56 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.90000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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: F _2 F _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.618553 0.000000 1.000000 0.000000 IC 8.618553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58638.50 MHz ( 1.955970 cm-1) @ Nuclear repulsion energy : 45.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.413340 -2.104435 -0.721991 Huckel EHT eigenvalues for symmetry : 2 -0.891598 Huckel EHT eigenvalues for symmetry : 3 -0.891598 Huckel EHT eigenvalues for symmetry : 5 -26.409850 -1.326934 -0.393848 Huckel EHT eigenvalues for symmetry : 6 -0.568402 Huckel EHT eigenvalues for symmetry : 7 -0.568402 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:00:56 2019 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 9 | 3 1 1 0 2 1 1 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 18 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 -197.860722817 4.00D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988401 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.305591048 8.10D-01 -4.45D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.979764 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.331661853 2.34D-01 -2.61D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987844 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.333784066 3.98D-02 -2.12D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985407 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.333865434 3.47D-03 -8.14D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985723 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.333866007 3.98D-04 -5.73D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985696 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.333866016 2.92D-05 -9.53D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985697 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.333866016 1.76D-06 -3.79D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985697 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.333866016 2.65D-07 -8.53D-14 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.333866016069 2.65D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.36828210 -2.26100896 -0.94351106 1.32916300 1.51522498 3.57342390 4.57717796 7.66586472 2 B3u -1.01736699 1.32640217 3.25429185 3 B2u -1.01736699 1.32640217 3.25429185 4 B1g 3.57342390 5 B1u -26.36677097 -1.31717643 0.73793480 1.42894256 2.52739824 4.16186592 5.64073436 8.40414861 6 B2g -0.48893008 1.49511921 5.21401363 7 B3g -0.48893008 1.49511921 5.21401363 8 Au 4.16186592 E(LUMO) : 0.73793480 au (symmetry 5) - E(HOMO) : -0.48893008 au (symmetry 7) ------------------------------------------ gap : 1.22686488 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.333866016069 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -243.333866016069 @ Final gradient norm: 0.000000265047 Date and time (Linux) : Wed Oct 9 10:00:56 2019 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 -0.0005 -0.0170 -0.1320 -0.3783 0.0000 0.1727 2 F :s 0.0048 0.6475 0.2087 -0.4388 -1.6219 0.0000 0.6285 3 F :s -0.0016 -0.1551 0.2068 0.2802 2.0011 -0.0000 -0.6251 4 F :pz -0.0023 -0.3033 0.6756 0.6958 -0.3167 -0.0000 -0.4757 5 F :pz 0.0018 0.1016 -0.0972 -1.1957 0.3158 0.0000 0.5722 6 F :dxx -0.0006 -0.0046 0.0038 -0.0001 -0.0803 -0.3418 0.2542 7 F :dyy -0.0006 -0.0046 0.0038 -0.0001 -0.0803 0.3418 0.2542 8 F :dzz -0.0008 0.0208 -0.0235 -0.0771 -0.1142 -0.0000 -0.3452 Orbital 8 1 F :s 0.3861 2 F :s 2.8772 3 F :s -0.9464 4 F :pz -0.0784 6 F :dxx -0.5759 7 F :dyy -0.5759 8 F :dzz -0.5286 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6821 -0.9217 0.2230 2 F :px -0.0689 1.0425 -0.1103 3 F :dxz -0.0368 0.0573 0.6219 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6821 -0.9217 0.2230 2 F :py -0.0689 1.0425 -0.1103 3 F :dyz -0.0368 0.0573 0.6219 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6835 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 0.0018 0.0311 0.0092 0.6307 0.0000 -0.1093 2 F :s 0.0041 0.6880 -0.3473 0.1093 2.4541 0.0000 -0.1735 3 F :s -0.0029 0.1108 -1.9331 -0.8160 -6.0137 -0.0000 2.2283 4 F :pz -0.0029 0.2327 0.4203 -1.1127 -0.0771 0.0000 -0.8390 5 F :pz 0.0023 -0.0632 1.5038 1.5234 2.0377 0.0000 -0.7437 6 F :dxx -0.0005 0.0032 0.0024 0.0140 0.1049 -0.3667 -0.2986 7 F :dyy -0.0005 0.0032 0.0024 0.0140 0.1049 0.3667 -0.2986 8 F :dzz 0.0000 -0.0107 0.0099 -0.0888 0.1089 -0.0000 0.6233 Orbital 8 1 F :s 0.2342 2 F :s 2.3782 3 F :s 1.0625 4 F :pz 0.3771 5 F :pz -0.9191 6 F :dxx -0.6235 7 F :dyy -0.6235 8 F :dzz -0.7651 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7772 -0.9093 -0.0816 2 F :px 0.0949 1.5472 -0.2568 3 F :dxz 0.0040 -0.0013 0.8872 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7772 -0.9093 -0.0816 2 F :py 0.0949 1.5472 -0.2568 3 F :dyz 0.0040 -0.0013 0.8872 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7333 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:00:56 2019 Host name : nazare090.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 -26.3683 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3668 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 : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -198.6828025867033887 Iter. 1: Coupled cluster CC2 energy : -198.6827489300391960 Iter. 2: Coupled cluster CC2 energy : -198.6837426361297503 Iter. 3: Coupled cluster CC2 energy : -198.6838059994103105 Iter. 4: Coupled cluster CC2 energy : -198.6838035758221963 Iter. 5: Coupled cluster CC2 energy : -198.6838037491657190 Iter. 6: Coupled cluster CC2 energy : -198.6838037637408831 Iter. 7: Coupled cluster CC2 energy : -198.6838037691744603 CC2 energy converged to within 0.10D-07 is -198.683803769174 Final 2-norm of the CC vector function: 8.46822780D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.3338660161 Total MP2 energy: -198.6828025867 Total CC2 energy: -198.6838037692 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4559995960 39.6197644174 2 1.4766560340 40.1818546875 3 1.5908476011 43.2891652940 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.227804173135439 @@ 1 2 -197.207147735159253 @@ 1 3 -197.092956168037659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4947 % Double Excitation Contribution : 1.5053 % ||T1||/||T2|| : 8.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.694295 | | 7 7 | 1 1 | 23 | | 0.694295 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.025028 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.025028 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.028085 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.028085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7233 % Double Excitation Contribution : 3.2767 % ||T1||/||T2|| : 5.4331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.923585 | | 6 6 | 1 1 | 21 | | -0.204955 | | 7 7 | 1 1 | 23 | | -0.204955 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 2 1 1 1 | 16 15 | 135 | -0.036567 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.038155 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.038155 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.041592 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.062902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1921 % Double Excitation Contribution : 2.8079 % ||T1||/||T2|| : 5.8834 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 | | 0.261586 | | 2 2 | 1 1 | 11 | | -0.236149 | | 3 3 | 1 1 | 13 | | -0.236149 | | 5 5 | 1 1 | 15 | | 0.264280 | | 6 6 | 1 1 | 21 | | 0.593069 | | 7 7 | 1 1 | 23 | | 0.593069 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.035358 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.035358 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.053109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033514 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3132161532 35.7344292947 2 1.4013830789 38.1335733847 3 1.4375558256 39.1178838939 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.370587616003291 @@ 1 2 -197.282420690296874 @@ 1 3 -197.246247943566743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6397 % Double Excitation Contribution (+/-): 0.1401 % / 0.2203 % ||T1||/||T2|| : 16.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.214124 | | 3 3 | 1 1 | 13 | | 0.214124 | | 5 5 | 1 1 | 15 | | 0.440021 | | 6 6 | 1 1 | 21 | | 0.583909 | | 7 7 | 1 1 | 23 | | 0.583909 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.002765 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003830 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.004441 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002486 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002899 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004216 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002537 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.003156 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003003 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004216 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002537 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.003156 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003003 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.002486 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004189 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004256 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004134 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003878 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.005979 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003352 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004189 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004256 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.005979 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003352 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004134 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003878 | | 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002749 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.003115 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.006782 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003391 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004164 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.003115 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.006782 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003391 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004164 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011003 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003021 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.010303 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006051 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003511 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.002483 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004523 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002582 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002582 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003065 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003065 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.002847 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.002847 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003021 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.010303 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006051 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003511 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.002483 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002582 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004523 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002582 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003065 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003065 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.002847 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.002847 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.003736 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.003093 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.003736 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.003093 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.006399 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004796 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.006060 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.009353 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.005138 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002663 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (+) 826 | 0.002555 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003066 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009230 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006902 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.009490 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.005138 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002663 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (+) 853 | 0.002555 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003066 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009230 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006902 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.009490 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.002844 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.005885 | | 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.003102 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006389 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.006265 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002653 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006389 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.006265 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002653 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008235 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004306 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009719 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004847 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008436 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.004097 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004306 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008436 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.004097 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009719 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004847 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.006145 | | 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | -0.002532 | | 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | -0.002532 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002471 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002471 | | 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.002941 | | 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.002941 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002471 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002471 | | 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.002941 | | 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.002941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199639 Printed all double excitations greater than 0.002401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5356 % Double Excitation Contribution (+/-): 0.1465 % / 0.3179 % ||T1||/||T2|| : 14.6394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.682850 | | 7 7 | 1 1 | 23 | | -0.682850 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1822 % Double Excitation Contribution (+/-): 0.2193 % / 0.5985 % ||T1||/||T2|| : 11.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.854547 | | 6 6 | 1 1 | 21 | | -0.311102 | | 7 7 | 1 1 | 23 | | -0.311102 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018087 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6950432187 18.9130880659 2 1.2729230307 34.6379976594 3 1.7357894224 47.2332328814 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.988760550498540 @@ 2 2 -197.410880738426783 @@ 2 3 -196.948014346740251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1188 % Double Excitation Contribution : 1.8812 % ||T1||/||T2|| : 7.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.971276 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.030124 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.027963 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.032978 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.029469 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.029392 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3484 % Double Excitation Contribution : 2.6516 % ||T1||/||T2|| : 6.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.963917 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.037057 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.052511 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.046552 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.036077 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.034760 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036578 | | 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.035210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2482 % Double Excitation Contribution : 1.7518 % ||T1||/||T2|| : 7.4889 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 | | 0.983118 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.035019 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.044182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6273663700 17.0715073335 2 1.2388832983 33.7117294206 3 1.7049071156 46.3928825656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.056437399211546 @@ 2 2 -197.444920470900684 @@ 2 3 -196.978896653548276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3825 % Double Excitation Contribution (+/-): 0.1918 % / 0.4257 % ||T1||/||T2|| : 12.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.969478 | | 5 6 | 2 1 | 14 | | -0.223142 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.019511 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1340 % Double Excitation Contribution (+/-): 0.2662 % / 0.5998 % ||T1||/||T2|| : 10.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.209253 | | 5 6 | 2 1 | 14 | | 0.962251 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021723 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020793 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4719 % Double Excitation Contribution (+/-): 0.1592 % / 0.3689 % ||T1||/||T2|| : 13.7241 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 | | 0.966615 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.015863 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.019962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014534 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6950432187 18.9130880659 2 1.2729230307 34.6379976594 3 1.7357894224 47.2332328814 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.988760550498540 @@ 3 2 -197.410880738426783 @@ 3 3 -196.948014346740280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1188 % Double Excitation Contribution : 1.8812 % ||T1||/||T2|| : 7.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.971276 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.027963 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.030124 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.032978 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.029392 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038241 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.029469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198110 Printed all double excitations greater than 0.027431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3484 % Double Excitation Contribution : 2.6516 % ||T1||/||T2|| : 6.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.963917 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.036077 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036578 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.046552 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.052511 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.037057 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.034760 | | 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.035210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2482 % Double Excitation Contribution : 1.7518 % ||T1||/||T2|| : 7.4889 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 | | 0.983118 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.035019 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.044182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6273663700 17.0715073335 2 1.2388832983 33.7117294206 3 1.7049071156 46.3928825656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.056437399211546 @@ 3 2 -197.444920470900684 @@ 3 3 -196.978896653548276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3825 % Double Excitation Contribution (+/-): 0.1918 % / 0.4257 % ||T1||/||T2|| : 12.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.969478 | | 5 7 | 2 1 | 15 | | -0.223142 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019015 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.019511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1340 % Double Excitation Contribution (+/-): 0.2662 % / 0.5998 % ||T1||/||T2|| : 10.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.209253 | | 5 7 | 2 1 | 15 | | 0.962251 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.023196 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021723 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4719 % Double Excitation Contribution (+/-): 0.1592 % / 0.3689 % ||T1||/||T2|| : 13.7241 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 | | 0.966615 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.015863 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.019962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014534 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4445042867 39.3069611388 2 1.4559994637 39.6197608169 3 1.7693985248 48.1477830800 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.239299482456090 @@ 4 2 -197.227804305451969 @@ 4 3 -196.914405244331846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4632 % Double Excitation Contribution : 1.5368 % ||T1||/||T2|| : 8.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.690478 | | 7 6 | 1 1 | 8 | | 0.690485 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010042 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005438 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008964 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.008964 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005718 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005718 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010042 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008964 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008964 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009026 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010296 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010296 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005438 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005717 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005717 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010296 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.009026 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010296 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006251 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005104 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006251 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006592 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005104 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006251 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006251 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006592 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006592 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006592 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005934 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.017670 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015229 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017670 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012601 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.009598 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009502 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005138 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005611 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005934 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009722 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005934 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009502 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005138 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005611 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.009722 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005934 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017671 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012601 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.015229 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.017671 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.009598 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005510 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005824 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006224 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006224 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005232 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005232 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.005510 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.005824 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006224 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005232 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006224 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005232 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005877 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005877 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005877 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005877 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015087 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013141 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015478 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019153 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.010410 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024192 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009381 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006596 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014372 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.021465 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.012082 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.021465 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014372 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015478 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012082 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009381 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006596 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014372 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019153 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.010410 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.015086 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024192 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013141 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014372 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010285 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.006790 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009636 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.013284 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008783 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.007324 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015582 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007470 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010285 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016960 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.006791 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013284 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007631 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015581 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016959 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007470 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.013283 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008783 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.007324 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.013283 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009635 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.004959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2923 % Double Excitation Contribution : 1.7077 % ||T1||/||T2|| : 7.5866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.693577 | | 7 6 | 1 1 | 8 | | 0.693584 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010108 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005473 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008579 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008976 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005712 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005332 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010108 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008976 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008579 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.006026 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009106 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010361 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007550 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005473 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.005332 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005712 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007549 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009106 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010361 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006288 | | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.018878 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.010947 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.007161 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006633 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.010949 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.007161 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006288 | | 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | 0.005910 | | 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | 0.005910 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006633 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021906 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015925 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017734 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012544 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.009686 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009586 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005651 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009801 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005972 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.009586 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005651 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009801 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005972 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017734 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012544 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015925 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021907 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.009686 | | 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | -0.005588 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005623 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005862 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006264 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005266 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.005623 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.005862 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006264 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005266 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005921 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005920 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015722 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013533 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.015987 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018625 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010426 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.025005 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009707 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006799 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014678 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.022678 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012464 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.022678 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.017633 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015987 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012464 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009707 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006799 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.017633 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018625 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.010426 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.015722 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.025005 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013533 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014678 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.011082 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007265 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006582 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016269 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009887 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008230 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.016545 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.008141 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.011082 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.018280 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.007265 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013687 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.008235 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.016547 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.018279 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.008141 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.016268 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.009887 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008230 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.013685 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006582 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.005227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8812 % Double Excitation Contribution : 3.1188 % ||T1||/||T2|| : 5.5735 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 | | 0.690568 | | 3 2 | 1 1 | 3 | | 0.690731 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.038576 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.042592 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.044258 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.042585 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.038571 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.044253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035320 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4013837733 38.1335922800 2 1.4453903554 39.3310722928 3 1.7450125914 47.4842080756 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.282419995905713 @@ 4 2 -197.238413413823935 @@ 4 3 -196.938791177783770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5356 % Double Excitation Contribution (+/-): 0.1465 % / 0.3179 % ||T1||/||T2|| : 14.6396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.682849 | | 7 6 | 1 1 | 8 | | 0.682850 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004917 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004201 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.002740 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.005446 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007003 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002756 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004425 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005624 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004105 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002857 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004917 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005624 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004105 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002756 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004425 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005221 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003675 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002796 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005029 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004201 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.002740 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.005447 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.007003 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002857 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002796 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005029 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005221 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003675 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003064 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003064 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003237 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004028 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003237 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004574 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006241 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004589 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006241 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004574 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004589 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008638 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007425 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005573 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006626 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009141 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005791 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004677 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003626 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.004626 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.002842 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002755 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004744 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002913 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003626 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004626 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.002842 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002755 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004744 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002913 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006626 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009140 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005791 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007425 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008637 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005573 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004677 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003124 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.002858 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003033 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003124 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.002858 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003033 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.002878 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002853 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.002878 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.007925 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.006773 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006096 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.004513 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007131 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008390 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004717 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010533 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011104 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003165 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004302 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003059 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005281 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010421 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005771 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010421 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006762 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004513 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007131 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005771 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003165 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004302 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003059 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006762 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008390 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004717 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.007924 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.006773 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010533 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011104 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006096 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005280 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004200 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.002836 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003713 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005924 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.002764 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003756 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.006643 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.002976 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.002945 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004200 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006931 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.002836 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004407 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.002835 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.006644 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006931 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.002977 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.002945 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005924 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003756 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.004407 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003713 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.002835 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.002764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.002726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4175 % Double Excitation Contribution (+/-): 0.1807 % / 0.4017 % ||T1||/||T2|| : 13.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.693965 | | 7 6 | 1 1 | 8 | | -0.693962 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005047 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.004748 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.006648 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.008534 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004264 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.006131 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004264 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.005048 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.006131 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004264 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004264 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.005417 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003770 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003770 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004748 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006648 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.008534 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003770 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005417 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003770 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.009358 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.005450 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.005132 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003571 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.005450 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.003571 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005325 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.007844 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005041 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.007844 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005325 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005041 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.010962 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | -0.003143 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.008018 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006062 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006803 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.010026 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.005970 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004824 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003743 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004776 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004887 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003743 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004776 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004887 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006803 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.010026 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005970 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003143 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008018 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010961 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006062 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004824 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | -0.003138 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003138 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.008738 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.007593 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006610 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.005016 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007787 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008757 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005042 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.011573 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.012171 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003501 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004720 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003318 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005741 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011677 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006274 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.011677 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008718 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | 0.005016 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.007787 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.006274 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003501 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004720 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003318 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008718 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.008757 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005042 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008737 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007593 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.011573 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.012171 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006610 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005741 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.005183 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003421 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.008065 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003740 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004705 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005735 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007848 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003648 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003766 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.005183 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.008546 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003421 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.005327 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003563 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.007848 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.008546 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003648 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003766 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.008065 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.004705 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005735 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.005327 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.003563 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.003053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7553 % Double Excitation Contribution (+/-): 0.4260 % / 0.8187 % ||T1||/||T2|| : 8.9074 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 | | 0.683477 | | 3 2 | 1 1 | 3 | | 0.683479 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.022334 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.022334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022313 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1783795086 32.0653375529 2 1.2677526663 34.4973048846 3 1.3794305394 37.5362143974 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.505424260604030 @@ 5 2 -197.416051102922921 @@ 5 3 -197.304373229817827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8582 % Double Excitation Contribution : 2.1418 % ||T1||/||T2|| : 6.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.943763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.030432 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.032986 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.062876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3410 % Double Excitation Contribution : 1.6590 % ||T1||/||T2|| : 7.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.699151 | | 3 7 | 1 1 | 24 | | 0.699151 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | 0.026368 | | 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | -0.026368 | | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.026032 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.038773 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038773 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7827 % Double Excitation Contribution : 2.2173 % ||T1||/||T2|| : 6.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.646359 | | 3 7 | 1 1 | 24 | | 0.646359 | | 5 1 | 1 2 | 7 | | -0.256248 | | 5 1 | 2 2 | 8 | | -0.224440 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039785 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.032376 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.032376 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197770 Printed all double excitations greater than 0.029781 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0744446919 29.2371273233 2 1.1684819651 31.7960116938 3 1.2243277433 33.3156526224 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.609359077287564 @@ 5 2 -197.515321804111039 @@ 5 3 -197.459476025854428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4238 % Double Excitation Contribution (+/-): 0.1923 % / 0.3840 % ||T1||/||T2|| : 13.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.967176 | | 5 1 | 2 2 | 8 | | -0.219782 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.016714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5547 % Double Excitation Contribution (+/-): 0.1584 % / 0.2869 % ||T1||/||T2|| : 14.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.687333 | | 3 7 | 1 1 | 24 | | 0.687333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.007165 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.004602 | | 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.004602 | | 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003245 | | 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003245 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.007718 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.007718 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.012227 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.012227 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.007165 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.007895 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.006721 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.006235 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005788 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.007895 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.006721 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003769 | | 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005008 | | 1 1 5 1 | 4 2 1 1 | 20 2 | (+) 45 | -0.002697 | | 1 1 5 1 | 4 2 1 1 | 20 2 | (-) 45 | -0.003006 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.006235 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005788 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.003769 | | 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.005008 | | 2 1 6 1 | 1 2 1 1 | 22 2 | (+) 47 | -0.002697 | | 2 1 6 1 | 1 2 1 1 | 22 2 | (-) 47 | -0.003006 | | 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006637 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.005507 | | 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.005105 | | 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.004647 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006442 | | 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.005507 | | 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.006637 | | 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.004647 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.005105 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (+) 429 | 0.003125 | | 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.004004 | | 5 5 1 5 | 6 4 1 1 | 6 18 | (+) 431 | 0.003125 | | 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.004004 | | 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.005724 | | 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.005724 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003379 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003710 | | 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.011205 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.004497 | | 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.006154 | | 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.003556 | | 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.005291 | | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.003599 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013142 | | 3 6 7 6 | 1 2 1 1 | 24 22 | (-) 549 | -0.003362 | | 5 7 1 7 | 1 1 1 1 | 1 23 | (+) 551 | -0.003598 | | 5 7 1 7 | 1 1 1 1 | 1 23 | (-) 551 | -0.003143 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003379 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003710 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004669 | | 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.005291 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.012507 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.003599 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.004497 | | 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.006154 | | 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.003556 | | 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.011205 | | 2 7 6 7 | 1 2 1 1 | 22 24 | (-) 597 | -0.003143 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013142 | | 3 7 7 7 | 1 2 1 1 | 24 24 | (-) 599 | -0.003362 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005225 | | 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.002736 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.007998 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (+) 696 | -0.003460 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010720 | | 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.004617 | | 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.006223 | | 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.003937 | | 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.003937 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.005232 | | 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003695 | | 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | 0.004581 | | 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004581 | | 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.002762 | | 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003046 | | 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003046 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005225 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.002736 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.007998 | | 7 1 1 3 | 1 2 1 1 | 1 7 | (+) 1076 | -0.003460 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.010720 | | 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.004617 | | 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.003937 | | 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.006223 | | 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.003937 | | 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.004581 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.005232 | | 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003695 | | 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | -0.004581 | | 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | 0.002762 | | 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003046 | | 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003046 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006442 | | 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.012507 | | 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.004669 | | 2 7 7 6 | 1 2 1 1 | 10 9 | (+) 1420 | 0.003598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.002669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.1837 % / 0.3618 % ||T1||/||T2|| : 13.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.699638 | | 3 7 | 1 1 | 24 | | -0.699638 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015107 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014771 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1777340796 32.0477745382 2 1.2754290593 34.7061901648 3 1.4432574405 39.2730327270 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.506069689535167 @@ 6 2 -197.408374709888221 @@ 6 3 -197.240546328685838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution : 2.8502 % ||T1||/||T2|| : 5.8382 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 | 5 | | 0.951567 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.049568 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.054065 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055725 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1616 % Double Excitation Contribution : 1.8384 % ||T1||/||T2|| : 7.3072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.964502 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.029311 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.036031 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.038595 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.033604 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.027583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9494 % Double Excitation Contribution : 2.0506 % ||T1||/||T2|| : 6.9114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.971881 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.034346 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037611 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.031531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028640 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1172619629 30.4022445366 2 1.2644048725 34.4062067838 3 1.3931481532 37.9094896575 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.566541806238291 @@ 6 2 -197.419398896626660 @@ 6 3 -197.290655615996400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1705 % Double Excitation Contribution (+/-): 0.2377 % / 0.5918 % ||T1||/||T2|| : 10.9344 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 | 5 | | 0.960678 | | 5 2 | 2 1 | 6 | | -0.219776 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019433 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026279 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019727 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025621 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021840 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.019827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3973 % Double Excitation Contribution (+/-): 0.1926 % / 0.4100 % ||T1||/||T2|| : 12.8426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.982578 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017797 | | 2 1 5 1 | 1 2 1 2 | 12 7 | (+) 601 | 0.018227 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.016105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.2241 % / 0.4336 % ||T1||/||T2|| : 12.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.968430 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 2 2 1 2 | 13 7 | (+) 602 | 0.016472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016220 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1777340796 32.0477745382 2 1.2754290593 34.7061901648 3 1.4432574405 39.2730327270 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.506069689535167 @@ 7 2 -197.408374709888221 @@ 7 3 -197.240546328685838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution : 2.8502 % ||T1||/||T2|| : 5.8382 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 | 6 | | 0.951567 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.049568 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.054065 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055725 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1616 % Double Excitation Contribution : 1.8384 % ||T1||/||T2|| : 7.3072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.964502 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.029311 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.036031 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.038595 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.027583 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.033604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198153 Printed all double excitations greater than 0.027118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9494 % Double Excitation Contribution : 2.0506 % ||T1||/||T2|| : 6.9114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.971881 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.034346 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037611 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.031531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028640 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1172619629 30.4022445366 2 1.2644048725 34.4062067838 3 1.3931481532 37.9094896575 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.566541806238291 @@ 7 2 -197.419398896626660 @@ 7 3 -197.290655615996400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1705 % Double Excitation Contribution (+/-): 0.2377 % / 0.5918 % ||T1||/||T2|| : 10.9344 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 | 6 | | 0.960678 | | 5 3 | 2 1 | 7 | | -0.219776 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019433 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026279 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019727 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025621 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.019827 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3973 % Double Excitation Contribution (+/-): 0.1926 % / 0.4100 % ||T1||/||T2|| : 12.8426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.982578 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017797 | | 1 1 7 1 | 3 3 1 2 | 17 8 | (+) 834 | 0.018227 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.016105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.2241 % / 0.4336 % ||T1||/||T2|| : 12.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.968430 | +-----------------------------------------------------------------------------+ | 1 1 7 1 | 4 3 1 2 | 18 8 | (+) 835 | 0.016472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016220 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2630116154 34.3682943296 2 1.2677525999 34.4973030794 3 1.9547694159 53.1919816170 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.420792153724847 @@ 8 2 -197.416051169262346 @@ 8 3 -196.729034353310027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4028 % Double Excitation Contribution : 1.5972 % ||T1||/||T2|| : 7.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.698698 | | 3 6 | 1 1 | 8 | | -0.698694 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026095 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3410 % Double Excitation Contribution : 1.6590 % ||T1||/||T2|| : 7.6991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.699158 | | 3 6 | 1 1 | 8 | | 0.699144 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026367 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026367 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025816 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.025761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8553 % Double Excitation Contribution : 3.1447 % ||T1||/||T2|| : 5.5497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | -0.694249 | | 7 2 | 1 1 | 3 | | 0.694477 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.041538 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.041525 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.040697 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.040684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035467 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2243279122 33.3156572191 2 1.2640865023 34.3975434878 3 1.9307849436 52.5393309278 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.459475856928947 @@ 8 2 -197.419717266908208 @@ 8 3 -196.753018825549248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4546 % Double Excitation Contribution (+/-): 0.1837 % / 0.3618 % ||T1||/||T2|| : 13.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.699637 | | 3 6 | 1 1 | 8 | | 0.699638 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008061 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008061 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004664 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005161 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004663 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005161 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003444 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004909 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004909 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003048 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003428 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003048 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003429 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003444 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.006519 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.007185 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012579 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012579 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008328 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008352 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008328 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008352 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.007902 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.007902 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.006519 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.007185 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008113 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006657 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004650 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003997 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004684 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005492 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006657 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008113 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004684 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003997 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006819 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006819 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004031 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003808 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004031 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003808 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010570 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008583 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003806 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004458 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008583 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004403 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010570 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007723 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.006680 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.006680 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011558 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007723 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006426 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005182 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005425 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005225 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006426 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005182 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005425 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004458 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003714 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003715 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005269 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003080 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.009042 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003685 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011982 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005029 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004436 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006385 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004295 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.002977 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005108 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005972 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003670 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003801 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003474 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003226 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003351 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003133 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003500 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003149 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005156 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003944 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005269 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003080 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009042 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003685 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011982 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005029 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006385 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004294 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004436 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005972 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.003670 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003801 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.002977 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005108 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003226 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003474 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003133 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003500 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003351 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003149 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003944 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005492 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004650 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.008339 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004403 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006180 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005225 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011558 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.005954 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004880 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003806 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.004378 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003051 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004378 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003051 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005954 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004880 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006180 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3818 % Double Excitation Contribution (+/-): 0.2100 % / 0.4081 % ||T1||/||T2|| : 12.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.702189 | | 3 6 | 1 1 | 8 | | -0.702187 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008389 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008388 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004913 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005606 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004913 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005606 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003567 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005115 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005115 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003214 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003695 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003214 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003695 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003567 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007049 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.007713 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013121 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013121 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.009008 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.009069 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.009008 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.009069 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.008329 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008329 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007049 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.007713 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008512 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006957 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004788 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004267 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005043 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005890 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006957 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008512 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005043 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004267 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007072 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007072 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004339 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.004177 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004339 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.004177 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.012600 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009283 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004478 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004984 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.009283 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005065 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012601 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008711 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005301 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005301 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.012589 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008711 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006673 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005623 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005616 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005448 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006672 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005623 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005616 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004984 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004040 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004040 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005513 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.009458 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003843 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012509 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005098 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004370 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006623 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004370 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003848 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006105 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003730 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003848 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003513 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003397 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003169 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003397 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005083 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003874 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.006444 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005048 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.003355 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005513 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009458 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003843 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012509 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005098 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006624 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004370 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004370 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.006104 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.003730 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003848 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003847 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003513 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003169 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003397 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003397 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.003871 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005046 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005890 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004788 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008739 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005065 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008208 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005448 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.012589 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005329 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004890 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004478 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004452 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004452 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005329 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004891 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008209 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7886 % Double Excitation Contribution (+/-): 0.4078 % / 0.8036 % ||T1||/||T2|| : 9.0303 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 | 5 | | 0.698976 | | 7 2 | 1 1 | 3 | | 0.698982 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008158 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.008157 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.006481 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.012706 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.006480 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.012705 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.004883 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.004883 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005203 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005203 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004404 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.007458 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004403 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.007457 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.016038 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.015510 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013350 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013349 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019941 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.021199 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019943 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.021202 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.011086 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.011088 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.016040 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.015513 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007431 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007811 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.012173 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.010249 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012320 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007812 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007430 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.010248 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.012174 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006272 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006270 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008700 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.010746 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008700 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.010746 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.010414 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.011061 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.007689 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.008374 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.011059 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.009117 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010416 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.017735 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.020625 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.020625 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.016763 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.017735 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005995 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005410 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006542 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005707 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005995 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005410 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006542 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.008374 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.009495 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.009495 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005106 | | 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.005923 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.006376 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010135 | | 8 4 3 2 | 1 1 1 1 | 11 5 | (-) 362 | -0.004483 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.005001 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.013065 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005776 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005106 | | 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.005923 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.006375 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.010136 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.013064 | | 5 1 3 2 | 6 2 1 1 | 11 6 | (-) 742 | -0.004484 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.004994 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005777 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.007645 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | 0.008959 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | 0.004550 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.006160 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.006339 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | 0.007003 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.006871 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012319 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.006339 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | 0.004551 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.006160 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.007645 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.006871 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | 0.007004 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | 0.008960 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.009116 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005707 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.016765 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.007690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.004403 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.6838037691744603 Iter. 1: Coupled cluster CCSD energy : -198.6882644511538558 Iter. 2: Coupled cluster CCSD energy : -198.6918586607424118 Iter. 3: Coupled cluster CCSD energy : -198.6918931512308291 Iter. 4: Coupled cluster CCSD energy : -198.6919298228175705 Iter. 5: Coupled cluster CCSD energy : -198.6919295647404624 Iter. 6: Coupled cluster CCSD energy : -198.6919285807787787 Iter. 7: Coupled cluster CCSD energy : -198.6919284522190594 Iter. 8: Coupled cluster CCSD energy : -198.6919284263221925 Iter. 9: Coupled cluster CCSD energy : -198.6919284222356907 CCSD energy converged to within 0.10D-07 is -198.691928422236 Final 2-norm of the CC vector function: 1.62998043D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6838037692 Total CCSD energy: -198.6919284222 +--------------------------------------------+ ! 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: 1541 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 1.4333768988 39.0041695120 2 1.4469944990 39.3747232631 3 1.5340514177 41.7436625246 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.258551523395766 @@ 1 2 -197.244933923195134 @@ 1 3 -197.157877004544702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4376 % Double Excitation Contribution : 17.5624 % ||T1||/||T2|| : 2.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.850532 | | 6 6 | 1 1 | 21 | | -0.192625 | | 7 7 | 1 1 | 23 | | -0.192625 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.229050 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.121633 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.229050 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.121633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.181590 Printed all double excitations greater than 0.083815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7179 % Double Excitation Contribution : 6.2821 % ||T1||/||T2|| : 3.8624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.676065 | | 7 7 | 1 1 | 23 | | 0.676065 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.121540 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.084937 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.121540 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.084937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7556 % Double Excitation Contribution : 85.2444 % ||T1||/||T2|| : 0.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.262212 | | 7 7 | 1 1 | 23 | | 0.262212 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.561195 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.291273 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.561195 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.291273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.076826 Printed all double excitations greater than 0.184656 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 1.3098074794 35.6416745636 2 1.3990279390 38.0694867680 3 1.4292105024 38.8907960974 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.382120942814538 @@ 1 2 -197.292900483256147 @@ 1 3 -197.262717919848001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5940 % Double Excitation Contribution (+/-): 0.1451 % / 0.2609 % ||T1||/||T2|| : 15.6622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.219312 | | 3 3 | 1 1 | 13 | | 0.219312 | | 5 5 | 1 1 | 15 | | 0.448986 | | 6 6 | 1 1 | 21 | | 0.577947 | | 7 7 | 1 1 | 23 | | 0.577947 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002745 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.002955 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003949 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006381 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002744 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002663 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004719 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002623 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004043 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003509 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004719 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002623 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004043 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003509 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004130 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004887 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004236 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.002985 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004562 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003472 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007063 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003240 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004887 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004236 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007063 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003240 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.002985 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004562 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003472 | | 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002871 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004123 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.006900 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003334 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004267 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004123 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.006900 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003334 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004267 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012343 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003403 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.010887 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.005724 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003388 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003354 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004015 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002863 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002744 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002863 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002744 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003478 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003478 | | 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002638 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003730 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003730 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003403 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.010887 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.005724 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003388 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003354 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002863 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002744 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004015 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002863 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002744 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003478 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003478 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003730 | | 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002638 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003730 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004206 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002784 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004206 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002784 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.006973 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004091 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007498 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.011694 | | 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002622 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004300 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002551 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002916 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009242 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006127 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.009932 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004300 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002551 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002916 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009242 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006127 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.009932 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003011 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006738 | | 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003278 | | 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004219 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006265 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007389 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006265 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007389 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006720 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004311 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.008895 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004739 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006929 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003790 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004311 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006929 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003790 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.008895 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004739 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.002664 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002732 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002929 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002929 | | 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003515 | | 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.003920 | | 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.003920 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002732 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002929 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002929 | | 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.003920 | | 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003515 | | 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.003920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.002549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4969 % Double Excitation Contribution (+/-): 0.1212 % / 0.3819 % ||T1||/||T2|| : 14.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.679926 | | 7 7 | 1 1 | 23 | | -0.679926 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.1897 % / 0.8226 % ||T1||/||T2|| : 9.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.846376 | | 5 5 | 2 1 | 16 | | -0.201927 | | 6 6 | 1 1 | 21 | | -0.316516 | | 7 7 | 1 1 | 23 | | -0.316516 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.024888 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.020130 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.020130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020123 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.6951182207 18.9151289749 2 1.2685333105 34.5185472940 3 1.7302244891 47.0818033413 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.996810201532895 @@ 2 2 -197.423395111779655 @@ 2 3 -196.961703933177091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7654 % Double Excitation Contribution : 2.2346 % ||T1||/||T2|| : 6.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.968911 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032804 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036626 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.036850 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.039262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3639 % Double Excitation Contribution : 3.6361 % ||T1||/||T2|| : 5.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.958339 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.043156 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072491 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.053923 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.038469 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.050591 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.040113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7125 % Double Excitation Contribution : 2.2875 % ||T1||/||T2|| : 6.5357 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 | | 0.979203 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.040405 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.049622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030249 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.6262037895 17.0398719108 2 1.2334354383 33.5634856089 3 1.6988873833 46.2290773167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.065724632698931 @@ 2 2 -197.458492983966920 @@ 2 3 -196.993041038926350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3118 % Double Excitation Contribution (+/-): 0.1652 % / 0.5231 % ||T1||/||T2|| : 12.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.967800 | | 5 6 | 2 1 | 14 | | -0.228380 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.023561 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9324 % Double Excitation Contribution (+/-): 0.2324 % / 0.8353 % ||T1||/||T2|| : 9.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.216216 | | 5 6 | 2 1 | 14 | | 0.959239 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.021813 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021719 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020849 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028697 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.021334 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.023009 | | 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3527 % Double Excitation Contribution (+/-): 0.1407 % / 0.5066 % ||T1||/||T2|| : 12.3889 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 | | 0.962681 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.022205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016091 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.6951182207 18.9151289749 2 1.2685333105 34.5185472940 3 1.7302244891 47.0818033413 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.996810201532924 @@ 3 2 -197.423395111779655 @@ 3 3 -196.961703933177120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7654 % Double Excitation Contribution : 2.2346 % ||T1||/||T2|| : 6.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.968911 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036626 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032804 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.036850 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.039262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3639 % Double Excitation Contribution : 3.6361 % ||T1||/||T2|| : 5.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.958339 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.038469 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.050591 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.053923 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072491 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.043156 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.040113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7125 % Double Excitation Contribution : 2.2875 % ||T1||/||T2|| : 6.5357 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 | | 0.979203 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.040405 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.049622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030249 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.6262037895 17.0398719108 2 1.2334354383 33.5634856089 3 1.6988873833 46.2290773167 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.065724632698931 @@ 3 2 -197.458492983966920 @@ 3 3 -196.993041038926378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3118 % Double Excitation Contribution (+/-): 0.1652 % / 0.5231 % ||T1||/||T2|| : 12.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.967800 | | 5 7 | 2 1 | 15 | | -0.228380 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020113 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9324 % Double Excitation Contribution (+/-): 0.2324 % / 0.8353 % ||T1||/||T2|| : 9.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.216216 | | 5 7 | 2 1 | 15 | | 0.959239 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.021334 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.023009 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028697 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021719 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.021813 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020849 | | 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.020672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3527 % Double Excitation Contribution (+/-): 0.1407 % / 0.5066 % ||T1||/||T2|| : 12.3889 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 | | 0.962681 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.022205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016091 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.4426366741 39.2561408134 2 1.4469945296 39.3747240940 3 1.5340513985 41.7436620011 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.249291748168702 @@ 4 2 -197.244933892659702 @@ 4 3 -197.157877023782390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1762 % Double Excitation Contribution : 1.8238 % ||T1||/||T2|| : 7.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.687218 | | 7 6 | 1 1 | 8 | | 0.687218 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011417 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005588 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005780 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009939 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009939 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005653 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005653 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006479 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006479 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011417 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009939 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009939 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012759 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011726 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011726 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005588 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005780 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005653 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005653 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006479 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006479 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011726 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012759 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011726 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007643 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005550 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007643 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007531 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005550 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007643 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007643 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007531 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007531 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007531 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006299 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006858 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006299 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006858 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007723 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023251 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018455 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023251 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006299 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.013874 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013560 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010314 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005616 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006588 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007723 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011875 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007723 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006299 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010314 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005616 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006588 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011875 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007723 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023251 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.013874 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018455 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023251 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013560 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007137 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007161 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007434 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007434 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006766 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006334 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006334 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007137 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007161 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007434 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006334 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006766 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007434 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006334 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007475 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007475 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007475 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007475 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015160 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012394 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.014888 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.018335 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009248 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023200 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009369 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006407 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013489 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.022619 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011234 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.022619 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013489 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.014888 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011234 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009369 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006407 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013489 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018335 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009248 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.015160 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023200 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012394 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013489 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009261 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007169 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.005956 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008817 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008365 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.019802 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009261 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016386 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007169 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008817 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006522 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.019802 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016386 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008817 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008365 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008817 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.005956 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198168 Printed all double excitations greater than 0.005402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7382 % Double Excitation Contribution : 9.2618 % ||T1||/||T2|| : 3.1300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.665231 | | 7 6 | 1 1 | 8 | | 0.665231 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.239186 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.083576 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.083576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9107 % Double Excitation Contribution : 91.0893 % ||T1||/||T2|| : 0.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.203766 | | 7 6 | 1 1 | 8 | | 0.203766 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.872227 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.226354 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.226354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.059701 Printed all double excitations greater than 0.190881 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.3990288216 38.0695107851 2 1.4320377717 38.9677300097 3 1.4990109982 40.7901642077 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.292899600645342 @@ 4 2 -197.259890650507572 @@ 4 3 -197.192917424008073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4969 % Double Excitation Contribution (+/-): 0.1212 % / 0.3819 % ||T1||/||T2|| : 14.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.679926 | | 7 6 | 1 1 | 8 | | 0.679926 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005480 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003801 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004203 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006026 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.002919 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006246 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004957 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004697 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004389 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002850 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003262 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005480 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004697 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004389 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004957 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007074 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003011 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003966 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005760 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003801 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004203 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006026 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.002919 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006246 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002850 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003262 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005760 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007074 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003011 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003966 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003734 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003734 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003704 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004056 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003704 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003635 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004141 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003962 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004141 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003635 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003962 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011362 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009263 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005159 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007269 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003110 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007559 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006158 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006716 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003521 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005215 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003090 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003419 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006068 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003813 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003110 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003521 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005215 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003090 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003419 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006068 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003813 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007269 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007559 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006158 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009263 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011362 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005159 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006716 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004250 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003466 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003649 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003158 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004250 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003466 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003649 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003158 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003645 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003213 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003645 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.007881 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.006831 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006024 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003576 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006994 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007687 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004196 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009370 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010944 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004275 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003084 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003991 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011331 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005460 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011331 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006636 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003576 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006994 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005460 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004275 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003084 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006636 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007687 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004196 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.007881 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.006831 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009370 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010944 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006024 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003991 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003599 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003038 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004642 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003618 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003927 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.008557 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003599 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006372 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003038 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.008557 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006372 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004642 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003618 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4879 % Double Excitation Contribution (+/-): 0.1557 % / 4.3564 % ||T1||/||T2|| : 4.6003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.678555 | | 7 6 | 1 1 | 8 | | -0.678555 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.176648 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.057067 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.057067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4274 % Double Excitation Contribution (+/-): 0.2551 % / 54.3175 % ||T1||/||T2|| : 0.9124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.460612 | | 7 6 | 1 1 | 8 | | -0.460612 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.678337 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.172644 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.172644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.134800 Printed all double excitations greater than 0.147747 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 1.1780170492 32.0554745320 2 1.2663056555 34.4579297190 3 1.3801427529 37.5555947137 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.513911373023063 @@ 5 2 -197.425622766736183 @@ 5 3 -197.311785669336558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3915 % Double Excitation Contribution : 2.6085 % ||T1||/||T2|| : 6.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.941512 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.039522 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.042710 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.038351 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9902 % Double Excitation Contribution : 2.0098 % ||T1||/||T2|| : 6.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.697423 | | 3 7 | 1 1 | 24 | | 0.697423 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.044206 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.044206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3606 % Double Excitation Contribution : 2.6394 % ||T1||/||T2|| : 6.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.645742 | | 3 7 | 1 1 | 24 | | 0.645742 | | 5 1 | 1 2 | 7 | | -0.249156 | | 5 1 | 2 2 | 8 | | -0.225892 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042774 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032493 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 1.0718006679 29.1651797698 2 1.1655825652 31.7171150099 3 1.2225536816 33.2673779480 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.620127754370003 @@ 5 2 -197.526345857043850 @@ 5 3 -197.469374740611954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3476 % Double Excitation Contribution (+/-): 0.1658 % / 0.4866 % ||T1||/||T2|| : 12.3402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.965708 | | 5 1 | 2 2 | 8 | | -0.227173 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5191 % Double Excitation Contribution (+/-): 0.1437 % / 0.3373 % ||T1||/||T2|| : 14.3851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.686920 | | 3 7 | 1 1 | 24 | | 0.686920 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014275 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4046 % Double Excitation Contribution (+/-): 0.1546 % / 0.4408 % ||T1||/||T2|| : 12.9212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.698861 | | 3 7 | 1 1 | 24 | | -0.698861 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015470 | | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015455 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015470 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015432 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 1.1696578304 31.8280086173 2 1.2703018967 34.5666729734 3 1.4391960194 39.1625158385 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.522270591830733 @@ 6 2 -197.421626525546884 @@ 6 3 -197.252732402792901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6252 % Double Excitation Contribution : 4.3748 % ||T1||/||T2|| : 4.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.212212 | | 5 2 | 1 1 | 5 | | 0.935224 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.062117 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.057237 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063014 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.081102 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.052388 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.042069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4041 % Double Excitation Contribution : 2.5959 % ||T1||/||T2|| : 6.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.952792 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.051819 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.033989 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041070 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.045486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1911 % Double Excitation Contribution : 2.8089 % ||T1||/||T2|| : 5.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.966917 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.046019 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.033656 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035422 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.041982 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033519 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 1.1122905520 30.2669655636 2 1.2588723449 34.2556590494 3 1.3897528448 37.8170986155 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.579637870233569 @@ 6 2 -197.433056077299113 @@ 6 3 -197.302175577482473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.1938 % / 0.8396 % ||T1||/||T2|| : 9.7858 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 | 5 | | 0.956541 | | 5 2 | 2 1 | 6 | | -0.223697 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.025659 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031449 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023717 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035102 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2341 % Double Excitation Contribution (+/-): 0.1736 % / 0.5923 % ||T1||/||T2|| : 11.3825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980360 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.022480 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.020227 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1863 % Double Excitation Contribution (+/-): 0.2125 % / 0.6011 % ||T1||/||T2|| : 11.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.966257 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.025249 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018041 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 1.1696578304 31.8280086173 2 1.2703018967 34.5666729734 3 1.4391960194 39.1625158385 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.522270591830761 @@ 7 2 -197.421626525546884 @@ 7 3 -197.252732402792901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6252 % Double Excitation Contribution : 4.3748 % ||T1||/||T2|| : 4.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.212212 | | 5 3 | 1 1 | 6 | | 0.935224 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.062117 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.057237 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063014 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.081102 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.052388 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.042069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4041 % Double Excitation Contribution : 2.5959 % ||T1||/||T2|| : 6.1255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.952792 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.051819 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.033989 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041070 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.045486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1911 % Double Excitation Contribution : 2.8089 % ||T1||/||T2|| : 5.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.966917 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.046019 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.033656 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035422 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.041982 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033519 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 1.1122905520 30.2669655636 2 1.2588723449 34.2556590494 3 1.3897528448 37.8170986155 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.579637870233540 @@ 7 2 -197.433056077299113 @@ 7 3 -197.302175577482473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9665 % Double Excitation Contribution (+/-): 0.1938 % / 0.8396 % ||T1||/||T2|| : 9.7858 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 | 6 | | 0.956541 | | 5 3 | 2 1 | 7 | | -0.223697 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.025659 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031449 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023717 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035102 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2341 % Double Excitation Contribution (+/-): 0.1736 % / 0.5923 % ||T1||/||T2|| : 11.3825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980360 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.022480 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018544 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.020227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1863 % Double Excitation Contribution (+/-): 0.2125 % / 0.6011 % ||T1||/||T2|| : 11.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.966257 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.025249 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018041 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.2611752720 34.3183248832 2 1.2663056555 34.4579297183 3 1.8480419229 50.2877787990 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.430753150209398 @@ 8 2 -197.425622766762103 @@ 8 3 -196.843886499378328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0669 % Double Excitation Contribution : 1.9331 % ||T1||/||T2|| : 7.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.697030 | | 3 6 | 1 1 | 8 | | -0.697030 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017137 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017137 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.010509 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.010509 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007150 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010612 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010612 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.007823 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.007823 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007150 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.017583 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.025357 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.025357 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016891 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.016891 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.016789 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.016789 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.017583 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016631 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012810 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.006498 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012810 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016631 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.006498 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013223 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013223 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.005976 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.005976 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.006928 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.023372 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021432 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.008987 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.006928 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.021432 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.023372 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.007956 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006562 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.007956 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012300 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012300 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006562 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012432 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010362 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012432 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010362 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.008987 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007518 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007518 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.007827 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.015956 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.008448 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006098 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.008921 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011502 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009821 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005839 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009821 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011803 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010776 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011803 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007203 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006475 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007583 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007815 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006227 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007815 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006227 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.006908 | | 5 5 2 7 | 3 1 1 1 | 7 14 | 529 | 0.005570 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007828 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008215 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007828 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009007 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.008828 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.008876 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009007 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006675 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006429 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006675 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006429 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.007827 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.015956 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.008921 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.008448 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006098 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011502 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005839 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009821 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009821 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.010776 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011803 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011803 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007203 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007815 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006227 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006475 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007583 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007815 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006227 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006908 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008215 | | 5 5 3 6 | 1 3 1 1 | 6 15 | 908 | -0.005570 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007828 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007828 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006675 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.008828 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.008876 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006675 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006429 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009007 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009007 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006429 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020886 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015006 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015148 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.006928 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.016946 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006754 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006627 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005889 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010280 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.007956 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006928 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006627 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005889 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010280 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007956 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015148 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016946 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015006 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020886 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.005561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9902 % Double Excitation Contribution : 2.0098 % ||T1||/||T2|| : 6.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.697423 | | 3 6 | 1 1 | 8 | | 0.697422 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.028396 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.028396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4327 % Double Excitation Contribution : 96.5673 % ||T1||/||T2|| : 0.1885 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 | 5 | | 0.130058 | | 7 2 | 1 1 | 3 | | -0.130062 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.639998 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.639997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.037055 Printed all double excitations greater than 0.196537 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.2225536058 33.2673758835 2 1.2612559600 34.3205205137 3 1.8531777042 50.4275305174 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.469374816479018 @@ 8 2 -197.430672462269484 @@ 8 3 -196.838750718069548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4046 % Double Excitation Contribution (+/-): 0.1546 % / 0.4409 % ||T1||/||T2|| : 12.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.698861 | | 3 6 | 1 1 | 8 | | 0.698861 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008376 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008376 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004107 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004800 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004107 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.004800 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003550 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005159 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005159 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003675 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003675 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003550 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.006704 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008202 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012531 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012531 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007334 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007624 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007334 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007624 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008195 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008195 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.006704 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008202 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008054 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.005925 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003420 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003367 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003575 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.005925 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008054 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003367 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006615 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006615 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003230 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003230 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011173 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007292 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003439 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004273 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007292 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003426 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011173 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007329 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004839 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.004839 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.009880 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007329 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006156 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004565 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005030 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004853 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006156 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004565 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005030 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004273 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003265 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003265 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004542 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004085 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.009233 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007182 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.003797 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003366 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010892 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004028 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005584 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004913 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005582 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004620 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005851 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008540 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003830 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004075 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003540 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003776 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003909 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003146 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003370 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003654 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004022 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003952 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.004296 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004239 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005281 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004485 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003278 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003213 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004542 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004085 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009233 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003366 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010892 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.007182 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004028 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.003797 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005584 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005582 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004620 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004913 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008540 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.003830 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004075 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005851 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003540 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003909 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003146 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003776 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003370 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004022 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003952 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003654 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004296 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004239 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003278 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004485 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003213 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003575 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003420 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011621 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003426 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007768 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004853 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.009880 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007127 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003466 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004707 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003439 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003290 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003486 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005396 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003973 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003466 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003486 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005396 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003973 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007127 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004707 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007768 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011621 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3006 % Double Excitation Contribution (+/-): 0.1897 % / 0.5096 % ||T1||/||T2|| : 11.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.701272 | | 3 6 | 1 1 | 8 | | -0.701272 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008486 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008486 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004503 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005247 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004503 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005247 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003646 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005211 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005211 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003992 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003992 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003646 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007001 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008816 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012881 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012881 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007938 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008347 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007938 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008347 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.008535 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008535 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007001 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.008816 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008519 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006212 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003364 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003627 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003773 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006212 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008519 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003627 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007018 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007018 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003552 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003552 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003500 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013887 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007736 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004200 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004931 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003500 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007736 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004272 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013887 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004003 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008179 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004003 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010924 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008179 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006318 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004972 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004941 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005023 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006318 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004972 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004941 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004931 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003535 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003535 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004475 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004126 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.009567 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.005598 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.003459 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003364 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011113 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003402 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003590 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005811 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004884 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005714 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004884 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004290 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009404 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004036 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004290 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003583 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003893 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003837 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003824 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003837 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.008660 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.008203 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.004737 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004591 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009821 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008238 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005217 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004339 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004475 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004126 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009567 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003364 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011113 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.005598 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.003402 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.003459 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003590 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005811 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005714 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004884 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004884 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009404 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004036 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004290 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004290 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003583 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003893 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003824 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003837 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003837 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.008203 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008238 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004591 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004339 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003773 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003364 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012189 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004272 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010687 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005023 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010924 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006186 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003500 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004536 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004200 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003531 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005488 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004003 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003500 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003531 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005488 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004003 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006186 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004536 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010687 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.003345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9175 % Double Excitation Contribution (+/-): 0.3321 % / 77.7504 % ||T1||/||T2|| : 0.5298 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 | 5 | | 0.330152 | | 7 2 | 1 1 | 3 | | 0.330152 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.573501 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.573501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.093632 Printed all double excitations greater than 0.176729 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.6919284222356907 Iter. 1: Coupled cluster CC3 energy : -198.6958297423298632 Iter. 2: Coupled cluster CC3 energy : -198.6957424629918876 Iter. 3: Coupled cluster CC3 energy : -198.6957972904594385 Iter. 4: Coupled cluster CC3 energy : -198.6957979664333891 Iter. 5: Coupled cluster CC3 energy : -198.6957967223547143 Iter. 6: Coupled cluster CC3 energy : -198.6957967827404730 Iter. 7: Coupled cluster CC3 energy : -198.6957967856323535 CC3 energy converged to within 0.10D-07 is -198.695796785632 Final 2-norm of the CC vector function: 8.75609606D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6919284222 Total CC3 energy: -198.6957967856 +--------------------------------------------+ ! 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: 1541 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= 1.534051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3760551830 37.4443662790 2 1.3815433390 37.5937066014 3 1.4620906061 39.7855092316 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.319741602621974 @@ 1 2 -197.314253446589248 @@ 1 3 -197.233706179559476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.3547 % Double Excitation Contribution : 55.6453 % ||T1||/||T2|| : 0.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.620212 | | 6 6 | 1 1 | 21 | | -0.148886 | | 7 7 | 1 1 | 23 | | -0.148886 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.449660 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.228221 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.449660 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.228221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.133199 Printed all double excitations greater than 0.149192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9791 % Double Excitation Contribution : 85.0209 % ||T1||/||T2|| : 0.4197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.271658 | | 7 7 | 1 1 | 23 | | -0.271658 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.566189 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.292591 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.566189 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.292591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.077406 Printed all double excitations greater than 0.184414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1175 % Double Excitation Contribution : 6.8825 % ||T1||/||T2|| : 3.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.671318 | | 7 7 | 1 1 | 23 | | 0.671318 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.147333 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.147333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.192995 Printed all double excitations greater than 0.052469 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= 1.462091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.377289 37.477930 2 1.383313 37.641852 3 1.462276 39.790549 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= 1.462276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.377286 37.477872 2 1.383309 37.641741 3 1.462275 39.790538 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.233521363604012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9714 % Double Excitation Contribution : 55.0286 % ||T1||/||T2|| : 0.9040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.624508 | | 6 6 | 1 1 | 21 | | -0.149932 | | 7 7 | 1 1 | 23 | | -0.149932 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.446769 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.227178 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.446769 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.227178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.134121 Printed all double excitations greater than 0.148363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6568 % Double Excitation Contribution : 84.3432 % ||T1||/||T2|| : 0.4309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.277707 | | 7 7 | 1 1 | 23 | | -0.277707 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.563476 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.292018 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.563476 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.292018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.079137 Printed all double excitations greater than 0.183677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8789 % Double Excitation Contribution : 7.1211 % ||T1||/||T2|| : 3.6115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.670446 | | 7 7 | 1 1 | 23 | | 0.670446 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.150601 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.150601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192747 Printed all double excitations greater than 0.053371 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= 1.383309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378582 37.513129 2 1.385180 37.692673 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= 1.385180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378561 37.512565 2 1.385144 37.691692 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.310652538733990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6299 % Double Excitation Contribution : 54.3701 % ||T1||/||T2|| : 0.9161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.629106 | | 6 6 | 1 1 | 21 | | -0.150951 | | 7 7 | 1 1 | 23 | | -0.150951 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.443676 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.226032 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.443676 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.226032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.135100 Printed all double excitations greater than 0.147472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4215 % Double Excitation Contribution : 83.5785 % ||T1||/||T2|| : 0.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.284388 | | 7 7 | 1 1 | 23 | | -0.284388 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.560424 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.291342 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.560424 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.291342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.081047 Printed all double excitations greater than 0.182843 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.378561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378653 37.515058 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.317143734611648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.6599 % Double Excitation Contribution : 54.3401 % ||T1||/||T2|| : 0.9167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.629349 | | 6 6 | 1 1 | 21 | | -0.150928 | | 7 7 | 1 1 | 23 | | -0.150928 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.443535 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.225972 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.443535 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.225972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.135144 Printed all double excitations greater than 0.147431 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.429211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3110067365 35.6743080075 2 1.3995021157 38.0823897718 3 1.4311336274 38.9431269911 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.384790049177070 @@ 1 2 -197.296294669975225 @@ 1 3 -197.264663158228501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5651 % Double Excitation Contribution (+/-): 0.1559 % / 0.2789 % ||T1||/||T2|| : 15.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.222777 | | 3 3 | 1 1 | 13 | | 0.222777 | | 5 5 | 1 1 | 15 | | 0.442603 | | 6 6 | 1 1 | 21 | | 0.579099 | | 7 7 | 1 1 | 23 | | 0.579099 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 | | 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002641 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 | | 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002641 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 | | 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 | | 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 | | 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 | | 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 | | 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 | | 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 | | 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 | | 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 | | 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 | | 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 | | 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 | | 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1327 % / 0.4086 % ||T1||/||T2|| : 13.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.678406 | | 7 7 | 1 1 | 23 | | -0.678406 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8827 % Double Excitation Contribution (+/-): 0.2087 % / 0.9086 % ||T1||/||T2|| : 9.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.848097 | | 5 5 | 2 1 | 16 | | -0.206138 | | 6 6 | 1 1 | 21 | | -0.311838 | | 7 7 | 1 1 | 23 | | -0.311838 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026497 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.022272 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.022272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021140 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= 1.431134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.311008 35.674337 2 1.399503 38.082415 3 1.431135 38.943176 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.264661340114998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5651 % Double Excitation Contribution (+/-): 0.1559 % / 0.2789 % ||T1||/||T2|| : 15.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.222777 | | 3 3 | 1 1 | 13 | | 0.222777 | | 5 5 | 1 1 | 15 | | 0.442600 | | 6 6 | 1 1 | 21 | | 0.579100 | | 7 7 | 1 1 | 23 | | 0.579100 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 | | 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002640 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 | | 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002640 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 | | 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 | | 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 | | 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 | | 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 | | 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 | | 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 | | 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 | | 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 | | 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 | | 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 | | 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 | | 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1327 % / 0.4086 % ||T1||/||T2|| : 13.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.678406 | | 7 7 | 1 1 | 23 | | -0.678406 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8827 % Double Excitation Contribution (+/-): 0.2087 % / 0.9086 % ||T1||/||T2|| : 9.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.848098 | | 5 5 | 2 1 | 16 | | -0.206138 | | 6 6 | 1 1 | 21 | | -0.311836 | | 7 7 | 1 1 | 23 | | -0.311836 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026497 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.022272 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.022272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.021140 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= 1.399503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310991 35.673868 2 1.399488 38.081997 Converged root to diff. 0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.296309095205942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5651 % Double Excitation Contribution (+/-): 0.1559 % / 0.2789 % ||T1||/||T2|| : 15.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.222777 | | 3 3 | 1 1 | 13 | | 0.222777 | | 5 5 | 1 1 | 15 | | 0.442600 | | 6 6 | 1 1 | 21 | | 0.579100 | | 7 7 | 1 1 | 23 | | 0.579100 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 | | 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002640 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 | | 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002640 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 | | 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 | | 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 | | 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 | | 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 | | 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 | | 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 | | 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 | | 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 | | 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 | | 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 | | 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 | | 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1327 % / 0.4086 % ||T1||/||T2|| : 13.5559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.678406 | | 7 7 | 1 1 | 23 | | -0.678406 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014714 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.310991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.310975 35.673431 Converged root to diff. 0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.384822284992907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5659 % Double Excitation Contribution (+/-): 0.1556 % / 0.2785 % ||T1||/||T2|| : 15.1442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.222735 | | 3 3 | 1 1 | 13 | | 0.222735 | | 5 5 | 1 1 | 15 | | 0.442635 | | 6 6 | 1 1 | 21 | | 0.579108 | | 7 7 | 1 1 | 23 | | 0.579108 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002765 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003077 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004113 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006635 | | 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 | | 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002687 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004677 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002654 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004099 | | 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003642 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004677 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002654 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004099 | | 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003642 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003851 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004471 | | 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002638 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003069 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004761 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003519 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007094 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003394 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004471 | | 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002638 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007094 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003394 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003069 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004761 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003519 | | 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002913 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004230 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007109 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003462 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004343 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004230 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007109 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003462 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004343 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012616 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003470 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011946 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002835 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006109 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003501 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003386 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004090 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002753 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002753 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003545 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003545 | | 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003757 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003757 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003470 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011946 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002835 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006109 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003501 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003386 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002753 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004090 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002753 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003545 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003545 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003757 | | 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003757 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004156 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004156 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007250 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004159 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007641 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012174 | | 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002649 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004405 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002722 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003004 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009687 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006438 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010235 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004405 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002722 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003004 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009687 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006438 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010235 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003071 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006953 | | 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003284 | | 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004399 | | 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006586 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007572 | | 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006586 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007572 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006833 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004431 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009454 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004854 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007402 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003896 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004431 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007402 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003896 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009454 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004854 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003567 | | 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002789 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 | | 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003756 | | 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004005 | | 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004005 | | 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002789 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 | | 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004005 | | 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003756 | | 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002636 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.730224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6971957076 18.9716602683 2 1.2692343625 34.5376238914 3 1.7296283945 47.0655827844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.998601078059579 @@ 2 2 -197.426562423098602 @@ 2 3 -196.966168391086512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5698 % Double Excitation Contribution : 2.4302 % ||T1||/||T2|| : 6.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.966820 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034476 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040144 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038349 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7544 % Double Excitation Contribution : 4.2456 % ||T1||/||T2|| : 4.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.953116 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.047269 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081125 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.061027 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041606 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058389 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4765 % Double Excitation Contribution : 2.5235 % ||T1||/||T2|| : 6.2151 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 | | 0.977901 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.044469 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.052072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031771 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= 1.729628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697195 18.971649 2 1.269234 34.537616 3 1.729628 47.065581 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.966168450958463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5698 % Double Excitation Contribution : 2.4302 % ||T1||/||T2|| : 6.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.966821 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034476 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040144 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038349 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7544 % Double Excitation Contribution : 4.2456 % ||T1||/||T2|| : 4.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.953116 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.047269 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081125 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.061027 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041606 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058389 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4765 % Double Excitation Contribution : 2.5235 % ||T1||/||T2|| : 6.2151 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 | | 0.977901 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.044469 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.052072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031771 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= 1.269234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696985 18.965934 2 1.269178 34.536094 Converged root to diff. 0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.426618640520189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5871 % Double Excitation Contribution : 2.4129 % ||T1||/||T2|| : 6.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.967046 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034321 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.039827 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038236 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197572 Printed all double excitations greater than 0.031067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8153 % Double Excitation Contribution : 4.1847 % ||T1||/||T2|| : 4.7851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.953701 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.046867 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.080245 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.060273 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041298 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.057554 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040913 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696802 18.960943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696802 18.960941 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.998995007395337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6051 % Double Excitation Contribution : 2.3949 % ||T1||/||T2|| : 6.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.967269 | +-----------------------------------------------------------------------------+ | 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034159 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.039477 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038129 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.040940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.698887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6282744165 17.0962165356 2 1.2343490091 33.5883451357 3 1.6983798860 46.2152676136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.067522369172906 @@ 2 2 -197.461447776537000 @@ 2 3 -196.997416899589098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1780 % / 0.5697 % ||T1||/||T2|| : 11.5209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.966109 | | 5 6 | 2 1 | 14 | | -0.234002 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017544 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024860 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2661 % / 0.9760 % ||T1||/||T2|| : 8.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.225229 | | 5 6 | 2 1 | 14 | | 0.955440 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024301 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024376 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023795 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032459 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022857 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.027277 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2799 % Double Excitation Contribution (+/-): 0.1561 % / 0.5640 % ||T1||/||T2|| : 11.7416 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 | | 0.962281 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016972 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= 1.698380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628274 17.096203 2 1.234348 33.588327 3 1.698380 46.215263 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.997417071984472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1780 % / 0.5697 % ||T1||/||T2|| : 11.5209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.966109 | | 5 6 | 2 1 | 14 | | -0.234001 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017544 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024860 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2661 % / 0.9760 % ||T1||/||T2|| : 8.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.225227 | | 5 6 | 2 1 | 14 | | 0.955440 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024301 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024376 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023795 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032459 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022857 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.027277 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2799 % Double Excitation Contribution (+/-): 0.1561 % / 0.5640 % ||T1||/||T2|| : 11.7416 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 | | 0.962281 | +-----------------------------------------------------------------------------+ | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016972 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= 1.234348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628079 17.090911 2 1.234249 33.585624 Converged root to diff. 0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.461547760827642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2576 % Double Excitation Contribution (+/-): 0.1769 % / 0.5655 % ||T1||/||T2|| : 11.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.966308 | | 5 6 | 2 1 | 14 | | -0.233307 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017439 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024742 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7750 % Double Excitation Contribution (+/-): 0.2627 % / 0.9623 % ||T1||/||T2|| : 8.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.224005 | | 5 6 | 2 1 | 14 | | 0.955888 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024051 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024068 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023469 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032079 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022710 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.026859 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022136 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627906 17.086180 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627905 17.086177 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.067891300503902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2634 % Double Excitation Contribution (+/-): 0.1757 % / 0.5609 % ||T1||/||T2|| : 11.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.966513 | | 5 6 | 2 1 | 14 | | -0.232599 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017304 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024605 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.730224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6971957076 18.9716602683 2 1.2692343625 34.5376238914 3 1.7296283945 47.0655827844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.998601078059551 @@ 3 2 -197.426562423098602 @@ 3 3 -196.966168391086541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5698 % Double Excitation Contribution : 2.4302 % ||T1||/||T2|| : 6.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.966820 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040144 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034476 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038349 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7544 % Double Excitation Contribution : 4.2456 % ||T1||/||T2|| : 4.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.953116 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041606 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058389 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.061027 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081125 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.047269 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4765 % Double Excitation Contribution : 2.5235 % ||T1||/||T2|| : 6.2151 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 | | 0.977901 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.044469 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.052072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031771 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= 1.729628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697195 18.971649 2 1.269234 34.537616 3 1.729628 47.065581 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.966168450958520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5698 % Double Excitation Contribution : 2.4302 % ||T1||/||T2|| : 6.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.966821 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040144 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034476 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038349 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7544 % Double Excitation Contribution : 4.2456 % ||T1||/||T2|| : 4.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.953116 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041606 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058389 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.061027 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081125 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.047269 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4765 % Double Excitation Contribution : 2.5235 % ||T1||/||T2|| : 6.2151 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 | | 0.977901 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.044469 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.052072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031771 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= 1.269234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696985 18.965934 2 1.269178 34.536094 Converged root to diff. 0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.426618640520189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5871 % Double Excitation Contribution : 2.4129 % ||T1||/||T2|| : 6.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.967046 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.039827 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034321 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038236 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197572 Printed all double excitations greater than 0.031067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8153 % Double Excitation Contribution : 4.1847 % ||T1||/||T2|| : 4.7851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.953701 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041298 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.057554 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.060273 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.080245 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.046867 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040913 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696802 18.960943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696802 18.960941 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.998995007395337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6051 % Double Excitation Contribution : 2.3949 % ||T1||/||T2|| : 6.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.967269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.039477 | | 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034159 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038129 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.040940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030951 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.698887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6282744165 17.0962165356 2 1.2343490091 33.5883451357 3 1.6983798860 46.2152676136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.067522369172906 @@ 3 2 -197.461447776537000 @@ 3 3 -196.997416899589126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1780 % / 0.5697 % ||T1||/||T2|| : 11.5209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.966109 | | 5 7 | 2 1 | 15 | | -0.234002 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017544 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021141 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2661 % / 0.9760 % ||T1||/||T2|| : 8.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.225229 | | 5 7 | 2 1 | 15 | | 0.955440 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022857 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.027277 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032459 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024376 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024301 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023795 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2799 % Double Excitation Contribution (+/-): 0.1561 % / 0.5640 % ||T1||/||T2|| : 11.7416 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 | | 0.962281 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016972 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= 1.698380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628274 17.096203 2 1.234348 33.588327 3 1.698380 46.215263 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.997417071984529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2522 % Double Excitation Contribution (+/-): 0.1780 % / 0.5697 % ||T1||/||T2|| : 11.5209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.966109 | | 5 7 | 2 1 | 15 | | -0.234001 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017544 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021141 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2661 % / 0.9760 % ||T1||/||T2|| : 8.9170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.225227 | | 5 7 | 2 1 | 15 | | 0.955440 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022857 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.027277 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032459 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024376 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024301 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023795 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2799 % Double Excitation Contribution (+/-): 0.1561 % / 0.5640 % ||T1||/||T2|| : 11.7416 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 | | 0.962281 | +-----------------------------------------------------------------------------+ | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016972 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= 1.234348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628079 17.090911 2 1.234249 33.585624 Converged root to diff. 0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.461547760827642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2576 % Double Excitation Contribution (+/-): 0.1769 % / 0.5655 % ||T1||/||T2|| : 11.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.966308 | | 5 7 | 2 1 | 15 | | -0.233307 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017439 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021065 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7750 % Double Excitation Contribution (+/-): 0.2627 % / 0.9623 % ||T1||/||T2|| : 8.9796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.224005 | | 5 7 | 2 1 | 15 | | 0.955888 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022710 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.026859 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032079 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024068 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024051 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023469 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022136 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627906 17.086180 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627905 17.086177 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.067891300503902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2634 % Double Excitation Contribution (+/-): 0.1757 % / 0.5609 % ||T1||/||T2|| : 11.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.966513 | | 5 7 | 2 1 | 15 | | -0.232599 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017304 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020980 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.534051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3815427264 37.5936899303 2 1.4433798944 39.2763648676 3 1.4620902729 39.7855001645 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.314254059242160 @@ 4 2 -197.252416891228165 @@ 4 3 -197.233706512768464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0349 % Double Excitation Contribution : 90.9651 % ||T1||/||T2|| : 0.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.210981 | | 7 6 | 1 1 | 8 | | -0.210981 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.879452 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227238 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.060116 Printed all double excitations greater than 0.190751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0423 % Double Excitation Contribution : 1.9577 % ||T1||/||T2|| : 7.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.685578 | | 7 6 | 1 1 | 8 | | 0.685578 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011578 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005773 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005875 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010063 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010063 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005849 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005849 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006553 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006553 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011578 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010063 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010063 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013624 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011870 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011870 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005773 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005875 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005849 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005849 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006553 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006553 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011870 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013624 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011870 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007889 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006053 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007889 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007617 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006053 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007889 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007889 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007617 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007617 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007617 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006422 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006593 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006422 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006593 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007863 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023844 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018842 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023844 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006422 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014131 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013954 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010172 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005771 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006621 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007863 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012221 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007863 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006422 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010172 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005771 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006621 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012221 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007863 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023844 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014131 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018842 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023844 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013954 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007375 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007303 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007545 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007545 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007036 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006433 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006433 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007375 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007303 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007545 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006433 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007036 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007545 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006433 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007693 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007693 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007693 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007693 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016389 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012713 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015420 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019076 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009448 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024049 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009587 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006406 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013748 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023529 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011456 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023529 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013748 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015420 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011456 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009587 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006406 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013748 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019076 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009448 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016389 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024049 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012713 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013748 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009985 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007228 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006910 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010707 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008569 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022184 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009985 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017504 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007228 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010707 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006650 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022184 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017504 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010707 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008569 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010707 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006910 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.005597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9077 % Double Excitation Contribution : 11.0923 % ||T1||/||T2|| : 2.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.655967 | | 7 6 | 1 1 | 8 | | 0.655967 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.287910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.188582 Printed all double excitations greater than 0.066610 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= 1.462090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383314 37.641897 2 1.443365 39.275963 3 1.462277 39.790574 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= 1.462277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383310 37.641774 2 1.443365 39.275965 3 1.462276 39.790561 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.233520526991384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4793 % Double Excitation Contribution : 90.5207 % ||T1||/||T2|| : 0.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.216083 | | 7 6 | 1 1 | 8 | | -0.216083 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.876860 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227216 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.061577 Printed all double excitations greater than 0.190285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0444 % Double Excitation Contribution : 1.9556 % ||T1||/||T2|| : 7.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.685594 | | 7 6 | 1 1 | 8 | | 0.685594 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011575 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005770 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005873 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010061 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010061 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005847 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005847 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006552 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006552 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011575 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010061 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010061 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013617 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011869 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011869 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005770 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005873 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005847 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005847 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006552 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006552 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011869 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013617 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011869 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007886 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006050 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007886 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007615 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006050 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007886 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007886 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007615 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007615 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007615 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006421 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006595 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006421 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006595 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007862 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023834 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018830 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023834 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006421 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014120 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013952 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010169 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005764 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006620 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007862 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012214 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007862 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006421 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010169 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005764 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006620 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012214 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007862 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023834 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014120 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018830 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023834 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013952 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007371 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007301 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007544 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007544 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007034 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006432 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006432 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007371 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007301 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007544 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006432 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007034 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007544 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006432 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007690 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007690 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007690 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007690 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016376 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012706 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015411 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019059 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009445 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024037 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009585 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006405 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013741 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023511 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011453 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023511 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013741 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015411 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011453 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009585 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006405 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013741 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019059 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009445 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016376 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024037 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012706 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013741 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009972 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007226 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006899 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010684 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008563 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022158 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009972 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017485 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007226 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010684 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006644 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022158 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017485 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010684 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008563 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010684 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006899 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.005594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5072 % Double Excitation Contribution : 11.4928 % ||T1||/||T2|| : 2.7751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.654479 | | 7 6 | 1 1 | 8 | | 0.654479 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.294064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188156 Printed all double excitations greater than 0.067802 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= 1.443365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383764 37.654136 2 1.443358 39.275763 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.252439007646217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5979 % Double Excitation Contribution : 90.4021 % ||T1||/||T2|| : 0.3258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.217434 | | 7 6 | 1 1 | 8 | | -0.217434 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.876161 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227226 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.061961 Printed all double excitations greater than 0.190160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0444 % Double Excitation Contribution : 1.9556 % ||T1||/||T2|| : 7.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.685594 | | 7 6 | 1 1 | 8 | | 0.685594 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011575 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005770 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005873 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010061 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010061 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005847 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005847 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006552 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006552 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011575 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010061 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010061 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013617 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011869 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011869 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005770 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005873 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005847 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005847 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006552 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006552 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011869 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013617 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011869 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007886 | | 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006050 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007886 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007615 | | 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006050 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007886 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007886 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007615 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007615 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007615 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006421 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006595 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006421 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006595 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007862 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023834 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018830 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023834 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006421 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014120 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013952 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010169 | | 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005764 | | 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006620 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007862 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012214 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007862 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006421 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010169 | | 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005764 | | 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006620 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012214 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007862 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023834 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014120 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018830 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023834 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013952 | | 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007371 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007301 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007544 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007544 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007034 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006432 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006432 | | 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007371 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007301 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007544 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006432 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007034 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007544 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006432 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007690 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007690 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007690 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007690 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016376 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012706 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015411 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019059 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009445 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024037 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009585 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006405 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013741 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023511 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011453 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023511 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013741 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015411 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011453 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009585 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006405 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013741 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019059 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009445 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016376 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024037 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012706 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013741 | | 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009972 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007226 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006899 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010684 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008563 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022158 | | 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009972 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017485 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007226 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010684 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006644 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022158 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017485 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010684 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008563 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010684 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006899 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.005594 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.383764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.385169 37.692366 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.385169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.385136 37.691480 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.310660329416265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9795 % Double Excitation Contribution : 90.0205 % ||T1||/||T2|| : 0.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.221697 | | 7 6 | 1 1 | 8 | | -0.221697 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.873948 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227184 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.063181 Printed all double excitations greater than 0.189758 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.499011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3394690845 36.4488078959 2 1.3995142083 38.0827188285 3 1.4483027141 39.4103216054 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.356327701123917 @@ 4 2 -197.296282577364195 @@ 4 3 -197.247494071542690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5987 % Double Excitation Contribution (+/-): 0.2937 % / 83.1075 % ||T1||/||T2|| : 0.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.285211 | | 7 6 | 1 1 | 8 | | 0.285211 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.847491 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213949 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.081483 Printed all double excitations greater than 0.182649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4582 % Double Excitation Contribution (+/-): 0.1328 % / 0.4090 % ||T1||/||T2|| : 13.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.678388 | | 7 6 | 1 1 | 8 | | 0.678388 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005563 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004040 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004425 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006871 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006657 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005015 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004841 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004447 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002953 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005563 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004841 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004447 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005015 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007612 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003191 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004004 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005824 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004040 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004425 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006871 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006657 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002953 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005824 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007612 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003191 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004004 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003861 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003861 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003760 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004127 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003760 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003874 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004500 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004060 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004500 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003874 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004060 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011665 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009462 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005217 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007392 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003165 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008022 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006258 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006925 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005181 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003152 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006234 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003165 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005181 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003152 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006234 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007392 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008022 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006258 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009462 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011665 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005217 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006925 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004395 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003533 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003697 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003200 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004395 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003533 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003697 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003200 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003761 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003299 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003761 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008536 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007361 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006150 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003704 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007217 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007990 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004279 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009757 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011319 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004369 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004074 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011776 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005562 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011776 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006737 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003704 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007217 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005562 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004369 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006737 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007990 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004279 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008536 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007361 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009757 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011319 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006150 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004074 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003924 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005558 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003710 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004376 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009506 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003924 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006802 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009506 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006802 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005558 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003710 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0816 % Double Excitation Contribution (+/-): 0.1719 % / 1.7465 % ||T1||/||T2|| : 7.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.684620 | | 7 6 | 1 1 | 8 | | -0.684620 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.107700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027702 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= 1.448303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.340872 36.486990 2 1.399507 38.082513 3 1.448376 39.412320 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.247420632510369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0296 % Double Excitation Contribution (+/-): 0.2931 % / 82.6773 % ||T1||/||T2|| : 0.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.288867 | | 7 6 | 1 1 | 8 | | 0.288867 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.845039 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213743 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.082534 Printed all double excitations greater than 0.182176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.1327 % / 0.4087 % ||T1||/||T2|| : 13.5542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.678397 | | 7 6 | 1 1 | 8 | | 0.678397 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005562 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004037 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004424 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006864 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006653 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005014 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004839 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004446 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002953 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005562 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004839 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004446 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005014 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007610 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003190 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004003 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005823 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004037 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004424 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006864 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006653 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002953 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005823 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007610 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003190 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004003 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003860 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003860 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003759 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004126 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003759 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003871 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004495 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004059 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004495 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003871 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004059 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011662 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009458 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005216 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007389 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003164 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008015 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006254 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006925 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005181 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003150 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006231 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003164 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005181 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003150 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006231 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007389 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008015 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006254 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009458 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011662 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005216 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006925 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004394 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003532 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003697 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003199 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004394 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003532 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003697 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003199 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003760 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003298 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003760 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008531 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007358 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006148 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003703 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007214 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007985 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004279 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009753 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011315 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004368 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004072 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011771 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005561 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011771 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006735 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003703 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007214 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005561 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004368 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006735 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007985 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004279 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008531 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007358 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009753 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011315 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006148 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004072 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003920 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005550 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003708 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004373 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009497 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003920 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006796 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009497 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006796 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005550 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003708 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0489 % Double Excitation Contribution (+/-): 0.1718 % / 1.7793 % ||T1||/||T2|| : 7.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.684502 | | 7 6 | 1 1 | 8 | | -0.684502 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.109080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027937 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= 1.399507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.342190 36.522856 2 1.399500 38.082328 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.296296930095053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4499 % Double Excitation Contribution (+/-): 0.2922 % / 82.2578 % ||T1||/||T2|| : 0.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.292399 | | 7 6 | 1 1 | 8 | | 0.292399 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.842641 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213553 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.083546 Printed all double excitations greater than 0.181714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.1326 % / 0.4084 % ||T1||/||T2|| : 13.5598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.678407 | | 7 6 | 1 1 | 8 | | 0.678407 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005561 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004035 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004422 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006854 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006649 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005014 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004837 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004446 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002952 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005561 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004837 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004446 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005014 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007606 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003189 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004003 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005823 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004035 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004422 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006854 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006649 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002952 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005823 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007606 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003189 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004003 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003859 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003859 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003759 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004126 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003759 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003869 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004489 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004059 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004489 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003869 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004059 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011657 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009453 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005216 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007385 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003164 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008008 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006251 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006923 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005180 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003148 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006229 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003164 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005180 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003148 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006229 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007385 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008008 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006251 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009453 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011657 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005216 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006923 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004392 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003532 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003696 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003199 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004392 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003532 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003696 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003199 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003759 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003298 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003759 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008525 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007353 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006146 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003702 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007212 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007980 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004278 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009749 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011312 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004367 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004071 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011765 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005561 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011765 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006733 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003702 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007212 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005561 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004367 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006733 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007980 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004278 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008525 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007353 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009749 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011312 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006146 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004071 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003917 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005540 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003708 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004369 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009486 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003917 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006791 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009486 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006791 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005540 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003708 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.342190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.343699 36.563914 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.343699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.343666 36.563015 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.352130682654547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9456 % Double Excitation Contribution (+/-): 0.2913 % / 81.7631 % ||T1||/||T2|| : 0.4677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.296502 | | 7 6 | 1 1 | 8 | | 0.296502 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.839823 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213292 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.084724 Printed all double excitations greater than 0.181168 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.380143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1795787377 32.0979702376 2 1.2668745187 34.4734092745 3 1.3806714895 37.5699823687 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.516218047928220 @@ 5 2 -197.428922266919955 @@ 5 3 -197.315125296124876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1122 % Double Excitation Contribution : 2.8878 % ||T1||/||T2|| : 5.7990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.940893 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041679 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047316 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041208 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7897 % Double Excitation Contribution : 2.2103 % ||T1||/||T2|| : 6.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.696432 | | 3 7 | 1 1 | 24 | | 0.696432 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045861 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9965 % Double Excitation Contribution : 3.0035 % ||T1||/||T2|| : 5.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.644627 | | 3 7 | 1 1 | 24 | | 0.644627 | | 5 1 | 1 2 | 7 | | -0.253292 | | 5 1 | 2 2 | 8 | | -0.220964 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045131 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 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= 1.380671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.179579 32.097978 2 1.266875 34.473414 3 1.380672 37.569990 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 -197.315125008267643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1122 % Double Excitation Contribution : 2.8878 % ||T1||/||T2|| : 5.7990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.940893 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041679 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047316 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041208 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7897 % Double Excitation Contribution : 2.2103 % ||T1||/||T2|| : 6.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.696432 | | 3 7 | 1 1 | 24 | | 0.696432 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045861 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9965 % Double Excitation Contribution : 3.0035 % ||T1||/||T2|| : 5.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.644627 | | 3 7 | 1 1 | 24 | | 0.644627 | | 5 1 | 1 2 | 7 | | -0.253293 | | 5 1 | 2 2 | 8 | | -0.220964 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045131 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 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= 1.266875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.179543 32.096999 2 1.266858 34.472971 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.428938384793270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution : 2.8818 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.940925 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041633 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047230 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041151 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7945 % Double Excitation Contribution : 2.2055 % ||T1||/||T2|| : 6.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.696454 | | 3 7 | 1 1 | 24 | | 0.696454 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045809 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029702 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.179543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.179518 32.096315 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.516278861939696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1227 % Double Excitation Contribution : 2.8773 % ||T1||/||T2|| : 5.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.940947 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041603 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047161 | | 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041107 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033925 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.222554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0731035315 29.2006324922 2 1.1663658250 31.7384285942 3 1.2229692776 33.2786868911 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.622693254150590 @@ 5 2 -197.529430960605140 @@ 5 3 -197.472827507984334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2957 % Double Excitation Contribution (+/-): 0.1782 % / 0.5261 % ||T1||/||T2|| : 11.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.964276 | | 5 1 | 2 2 | 8 | | -0.231177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4725 % Double Excitation Contribution (+/-): 0.1555 % / 0.3720 % ||T1||/||T2|| : 13.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.686324 | | 3 7 | 1 1 | 24 | | 0.686324 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015047 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3459 % Double Excitation Contribution (+/-): 0.1712 % / 0.4829 % ||T1||/||T2|| : 12.3243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.698281 | | 3 7 | 1 1 | 24 | | -0.698281 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016331 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016175 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= 1.222969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073104 29.200639 2 1.166366 31.738434 3 1.222969 33.278693 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 -197.472827289828160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2957 % Double Excitation Contribution (+/-): 0.1782 % / 0.5261 % ||T1||/||T2|| : 11.8741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.964276 | | 5 1 | 2 2 | 8 | | -0.231177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4725 % Double Excitation Contribution (+/-): 0.1555 % / 0.3720 % ||T1||/||T2|| : 13.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.686324 | | 3 7 | 1 1 | 24 | | 0.686324 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015047 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3459 % Double Excitation Contribution (+/-): 0.1712 % / 0.4829 % ||T1||/||T2|| : 12.3243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.698281 | | 3 7 | 1 1 | 24 | | -0.698281 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016331 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016175 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= 1.166366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073097 29.200441 2 1.166356 31.738160 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.529440843731351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2963 % Double Excitation Contribution (+/-): 0.1780 % / 0.5257 % ||T1||/||T2|| : 11.8787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.964286 | | 5 1 | 2 2 | 8 | | -0.231148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4730 % Double Excitation Contribution (+/-): 0.1553 % / 0.3717 % ||T1||/||T2|| : 13.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.686329 | | 3 7 | 1 1 | 24 | | 0.686329 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015039 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014519 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.073097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073085 29.200134 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.622711565623149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2972 % Double Excitation Contribution (+/-): 0.1778 % / 0.5250 % ||T1||/||T2|| : 11.8866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.964309 | | 5 1 | 2 2 | 8 | | -0.231076 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016766 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.439196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1715487360 31.8794627768 2 1.2722635145 34.6200513084 3 1.4398813617 39.1811649498 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.524248049602505 @@ 6 2 -197.423533271167003 @@ 6 3 -197.255915423939626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8894 % Double Excitation Contribution : 5.1106 % ||T1||/||T2|| : 4.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.207876 | | 5 2 | 1 1 | 5 | | 0.931382 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066129 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.068066 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068587 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090922 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058842 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0019 % Double Excitation Contribution : 2.9981 % ||T1||/||T2|| : 5.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.950828 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064467 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035438 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043436 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7532 % Double Excitation Contribution : 3.2468 % ||T1||/||T2|| : 5.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.964339 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.059139 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.036647 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.038203 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044253 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.043623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 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= 1.439881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171549 31.879474 2 1.272264 34.620064 3 1.439882 39.181173 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 -197.255915124976042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8894 % Double Excitation Contribution : 5.1106 % ||T1||/||T2|| : 4.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.207877 | | 5 2 | 1 1 | 5 | | 0.931382 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066129 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.068066 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068587 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090922 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058842 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0019 % Double Excitation Contribution : 2.9981 % ||T1||/||T2|| : 5.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.950828 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064467 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035438 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043436 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7532 % Double Excitation Contribution : 3.2468 % ||T1||/||T2|| : 5.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.964339 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.059139 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.036647 | | 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.038203 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044253 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.043623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 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= 1.272264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171484 31.877709 2 1.272188 34.617998 Converged root to diff. 0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.423608739400549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9131 % Double Excitation Contribution : 5.0869 % ||T1||/||T2|| : 4.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.207982 | | 5 2 | 1 1 | 5 | | 0.931515 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066022 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.067755 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068446 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090575 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058590 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194847 Printed all double excitations greater than 0.045108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0165 % Double Excitation Contribution : 2.9835 % ||T1||/||T2|| : 5.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.950902 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064005 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035404 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043351 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034546 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.171484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171447 31.876692 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.524349880615063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9266 % Double Excitation Contribution : 5.0734 % ||T1||/||T2|| : 4.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.208002 | | 5 2 | 1 1 | 5 | | 0.931601 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.065955 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.067597 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068363 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090380 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058457 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045049 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.389753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1145132894 30.3274493237 2 1.2609575691 34.3124008852 3 1.3904578034 37.8362815172 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.581283496280662 @@ 6 2 -197.434839216535352 @@ 6 3 -197.305338982189596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.2135 % / 0.9793 % ||T1||/||T2|| : 9.1013 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 | 5 | | 0.955277 | | 5 2 | 2 1 | 6 | | -0.229331 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031262 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034526 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024924 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039184 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.1922 % / 0.6811 % ||T1||/||T2|| : 10.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980193 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028922 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021107 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0476 % Double Excitation Contribution (+/-): 0.2405 % / 0.7119 % ||T1||/||T2|| : 10.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.965126 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033672 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019518 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= 1.390458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114514 30.327473 2 1.260958 34.312421 3 1.390458 37.836297 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 -197.305338407807909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.2135 % / 0.9793 % ||T1||/||T2|| : 9.1013 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 | 5 | | 0.955277 | | 5 2 | 2 1 | 6 | | -0.229331 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031262 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034526 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024924 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039184 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.1922 % / 0.6811 % ||T1||/||T2|| : 10.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980193 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028921 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021107 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0476 % Double Excitation Contribution (+/-): 0.2405 % / 0.7119 % ||T1||/||T2|| : 10.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.965126 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033672 | | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019518 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= 1.260958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114457 30.325924 2 1.260898 34.310776 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.434898923667816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.2129 % / 0.9757 % ||T1||/||T2|| : 9.1179 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 | 5 | | 0.955311 | | 5 2 | 2 1 | 6 | | -0.229203 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031124 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034462 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024895 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039074 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1297 % Double Excitation Contribution (+/-): 0.1917 % / 0.6787 % ||T1||/||T2|| : 10.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.980201 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028755 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021077 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018658 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.114457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114401 30.324404 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.581395414677161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.2123 % / 0.9716 % ||T1||/||T2|| : 9.1361 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 | 5 | | 0.955368 | | 5 2 | 2 1 | 6 | | -0.229044 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.030979 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034388 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024862 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.038950 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.439196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1715487360 31.8794627768 2 1.2722635145 34.6200513084 3 1.4398813617 39.1811649498 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.524248049602477 @@ 7 2 -197.423533271167003 @@ 7 3 -197.255915423939626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8894 % Double Excitation Contribution : 5.1106 % ||T1||/||T2|| : 4.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.207876 | | 5 3 | 1 1 | 6 | | 0.931382 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066129 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.068066 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068587 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090922 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058842 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0019 % Double Excitation Contribution : 2.9981 % ||T1||/||T2|| : 5.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.950828 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064467 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035438 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043436 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7532 % Double Excitation Contribution : 3.2468 % ||T1||/||T2|| : 5.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.964339 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.059139 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.036647 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.038203 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044253 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.043623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 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= 1.439881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171549 31.879474 2 1.272264 34.620064 3 1.439882 39.181173 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 -197.255915124976042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8894 % Double Excitation Contribution : 5.1106 % ||T1||/||T2|| : 4.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.207877 | | 5 3 | 1 1 | 6 | | 0.931382 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066129 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.068066 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068587 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090922 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058842 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0019 % Double Excitation Contribution : 2.9981 % ||T1||/||T2|| : 5.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.950828 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064467 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035438 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043436 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7532 % Double Excitation Contribution : 3.2468 % ||T1||/||T2|| : 5.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.964339 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.059139 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.036647 | | 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.038203 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044253 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.043623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 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= 1.272264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171484 31.877709 2 1.272188 34.617998 Converged root to diff. 0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.423608739400549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9131 % Double Excitation Contribution : 5.0869 % ||T1||/||T2|| : 4.3195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.207982 | | 5 3 | 1 1 | 6 | | 0.931515 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066022 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.067755 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068446 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090575 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058590 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194847 Printed all double excitations greater than 0.045108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0165 % Double Excitation Contribution : 2.9835 % ||T1||/||T2|| : 5.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.950902 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064005 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035404 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043351 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034546 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.171484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171447 31.876692 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.524349880615063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9266 % Double Excitation Contribution : 5.0734 % ||T1||/||T2|| : 4.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.208002 | | 5 3 | 1 1 | 6 | | 0.931601 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.065955 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.067597 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068363 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090380 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058457 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045049 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.389753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1145132894 30.3274493237 2 1.2609575691 34.3124008852 3 1.3904578034 37.8362815172 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.581283496280633 @@ 7 2 -197.434839216535352 @@ 7 3 -197.305338982189596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.2135 % / 0.9793 % ||T1||/||T2|| : 9.1013 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 | 6 | | 0.955277 | | 5 3 | 2 1 | 7 | | -0.229331 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031262 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034526 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024924 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039184 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.1922 % / 0.6811 % ||T1||/||T2|| : 10.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980193 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028922 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019134 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0476 % Double Excitation Contribution (+/-): 0.2405 % / 0.7119 % ||T1||/||T2|| : 10.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.965126 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033672 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019518 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= 1.390458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114514 30.327473 2 1.260958 34.312421 3 1.390458 37.836297 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 -197.305338407807909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8072 % Double Excitation Contribution (+/-): 0.2135 % / 0.9793 % ||T1||/||T2|| : 9.1013 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 | 6 | | 0.955277 | | 5 3 | 2 1 | 7 | | -0.229331 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031262 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034526 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024924 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039184 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.1922 % / 0.6811 % ||T1||/||T2|| : 10.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980193 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028921 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019134 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0476 % Double Excitation Contribution (+/-): 0.2405 % / 0.7119 % ||T1||/||T2|| : 10.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.965126 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033672 | | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019518 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= 1.260958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114457 30.325924 2 1.260898 34.310776 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.434898923667816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8114 % Double Excitation Contribution (+/-): 0.2129 % / 0.9757 % ||T1||/||T2|| : 9.1179 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 | 6 | | 0.955311 | | 5 3 | 2 1 | 7 | | -0.229203 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031124 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034462 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024895 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039074 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1297 % Double Excitation Contribution (+/-): 0.1917 % / 0.6787 % ||T1||/||T2|| : 10.6723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.980201 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028755 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019110 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018658 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.114457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114401 30.324404 Converged root to diff. 0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.581395414677161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.2123 % / 0.9716 % ||T1||/||T2|| : 9.1361 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 | 6 | | 0.955368 | | 5 3 | 2 1 | 7 | | -0.229044 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.030979 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034388 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024862 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.038950 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.848042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2617926682 34.3351250880 2 1.2669616785 34.4757810117 3 1.7416396957 47.3924269160 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.434004117422802 @@ 8 2 -197.428835107177889 @@ 8 3 -196.954157089894494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8590 % Double Excitation Contribution : 2.1410 % ||T1||/||T2|| : 6.7608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.695968 | | 3 6 | 1 1 | 8 | | -0.695968 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017815 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017815 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011339 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011339 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007157 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010864 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010864 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008015 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008015 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007157 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019535 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026515 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026515 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.018025 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018025 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018498 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018498 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019535 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016943 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013065 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005899 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007199 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013065 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016943 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007199 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005899 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013642 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013642 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006533 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006533 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007076 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024598 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022393 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009294 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007076 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022393 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024598 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008123 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008095 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008123 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013983 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013983 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008095 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012753 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010691 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012753 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010691 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009294 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007768 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007768 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008139 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.020302 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.010066 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006565 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010531 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011693 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009963 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006105 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009963 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011973 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011655 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011973 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007360 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006763 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007761 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007958 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006342 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007958 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006342 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007467 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007939 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008824 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007939 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009146 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010802 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010712 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009146 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.007006 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006543 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.007006 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006543 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008139 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.020302 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010531 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.010066 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006565 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011693 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006105 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009963 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009963 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011655 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011973 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011973 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007360 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007958 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006342 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006763 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007761 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007958 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006342 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007467 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008824 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007939 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007939 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.007006 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010802 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010712 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.007006 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006543 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009146 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009146 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006543 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021316 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015467 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015427 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007076 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017673 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006513 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006958 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005891 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010615 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008123 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007076 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006958 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005891 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010615 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008123 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015427 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017673 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015467 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021316 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.005853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7671 % Double Excitation Contribution : 2.2329 % ||T1||/||T2|| : 6.6170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.696328 | | 3 6 | 1 1 | 8 | | 0.696328 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017645 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017645 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011692 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011692 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007230 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010710 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010710 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008291 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008291 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007230 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.020020 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026768 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026768 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018647 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018647 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018730 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018730 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.020020 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017641 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013456 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007503 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013456 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017641 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007503 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014241 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014241 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006734 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006734 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029742 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023366 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010309 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023366 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029742 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.009083 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007851 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007851 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.009083 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012870 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010250 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012870 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010250 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010309 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007958 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007958 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008305 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012920 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007607 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006479 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007756 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007006 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011524 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009837 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009793 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008508 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011080 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011833 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007207 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007099 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007651 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007921 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006266 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007765 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007773 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007633 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009097 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.019102 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010280 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018474 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009190 | | 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006083 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006745 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006437 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008305 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012920 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007756 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007607 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006479 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007006 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011524 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009793 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009837 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011080 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011833 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008508 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007207 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007099 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007651 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007921 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006266 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007773 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007633 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007765 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006745 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.019102 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018474 | | 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006083 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010280 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009190 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006437 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009097 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022066 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021507 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013351 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007032 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017574 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006233 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007101 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010792 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008047 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007032 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007101 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010792 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008047 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013351 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017574 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021507 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022066 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197754 Printed all double excitations greater than 0.005977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9165 % Double Excitation Contribution : 99.0835 % ||T1||/||T2|| : 0.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.020082 | | 3 6 | 1 1 | 8 | | -0.020082 | | 6 3 | 1 1 | 5 | | 0.063830 | | 7 2 | 1 1 | 3 | | -0.063830 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.654528 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.654528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.019147 Printed all double excitations greater than 0.199081 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= 1.741640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.261769 34.334469 2 1.266939 34.475158 3 1.743655 47.447261 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= 1.743655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.261769 34.334495 2 1.266940 34.475182 3 1.743618 47.446246 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.952179279011460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8639 % Double Excitation Contribution : 2.1361 % ||T1||/||T2|| : 6.7686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.695992 | | 3 6 | 1 1 | 8 | | -0.695992 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017802 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017802 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011324 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011324 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010863 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010863 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008013 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008013 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019489 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026493 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026493 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.018002 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018002 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018463 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018463 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019489 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016935 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013057 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005884 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007187 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013057 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016935 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007187 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005884 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013632 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013632 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006521 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006521 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007074 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024565 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022364 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009290 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007074 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022364 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024565 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008120 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008060 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008120 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013943 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013943 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008060 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012749 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010687 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012749 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010687 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009290 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007764 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007764 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008134 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.020212 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.010039 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006560 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010499 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011690 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009962 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006099 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009962 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011971 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011634 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011971 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007358 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006759 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007759 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007956 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006340 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007956 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006340 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007454 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007938 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008812 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007938 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009145 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010772 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010664 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009145 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.007001 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006542 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.007001 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006542 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008134 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.020212 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010499 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.010039 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006560 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011690 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006099 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009962 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009962 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011634 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011971 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011971 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007358 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007956 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006340 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006759 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007759 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007956 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006340 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007454 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008812 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007938 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007938 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.007001 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010772 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010664 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.007001 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006542 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009145 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009145 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006542 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021296 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015447 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015413 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007074 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017648 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006515 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006948 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010605 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008120 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007074 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006948 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010605 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008120 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015413 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017648 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015447 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021296 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.005846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7726 % Double Excitation Contribution : 2.2274 % ||T1||/||T2|| : 6.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.696353 | | 3 6 | 1 1 | 8 | | 0.696353 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017634 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017634 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011677 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011677 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007232 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010710 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010710 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008290 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008290 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007232 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019966 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026744 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026744 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018623 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018623 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018690 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018690 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.019966 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017633 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013449 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007489 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013449 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017633 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007489 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014231 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014231 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006723 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006723 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029704 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023334 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010306 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023334 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029704 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.009039 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007811 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007811 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.009039 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012867 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010248 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012867 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010248 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010306 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007955 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007955 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008301 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012845 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007580 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006473 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007727 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007005 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011522 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009836 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009791 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008507 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011052 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011831 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007204 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007094 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007648 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007919 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006263 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007764 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007758 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007631 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009095 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.019031 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010263 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018411 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009179 | | 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006081 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006742 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006435 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008301 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012845 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007727 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007580 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006473 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007005 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011522 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009791 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009836 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011052 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011831 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008507 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007204 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007094 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007648 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007919 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006263 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007758 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007631 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007764 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006742 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.019031 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018411 | | 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006081 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010263 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009179 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006435 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009095 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022043 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021481 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013342 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007030 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017550 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006233 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007091 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010783 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008045 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007030 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007091 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010783 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008045 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013342 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017550 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021481 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022043 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.005970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9325 % Double Excitation Contribution : 99.0675 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.019965 | | 3 6 | 1 1 | 8 | | -0.019965 | | 6 3 | 1 1 | 5 | | 0.064487 | | 7 2 | 1 1 | 3 | | -0.064487 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.654230 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.654230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.019313 Printed all double excitations greater than 0.199065 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= 1.266940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.261690 34.332324 2 1.266858 34.472962 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.428938704896012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8832 % Double Excitation Contribution : 2.1168 % ||T1||/||T2|| : 6.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.696086 | | 3 6 | 1 1 | 8 | | -0.696086 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017753 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017753 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011267 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011267 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010853 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010853 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008006 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008006 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019311 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026405 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026405 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017920 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017920 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018322 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018322 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019311 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016899 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013027 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005824 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007135 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013027 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016899 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007135 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005824 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013594 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013594 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006482 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006482 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007066 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024437 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022257 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009272 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007066 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022257 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024437 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008111 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007923 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008111 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013790 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013790 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.007923 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012728 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010665 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012728 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010665 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009272 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007750 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007750 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008111 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.019871 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009925 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006529 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010385 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011678 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009953 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006078 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009953 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011961 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011550 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011961 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007348 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006740 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007751 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007948 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006333 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007948 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006333 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007405 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007935 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008762 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007935 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009140 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010541 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010464 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009140 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006982 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006536 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006982 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006536 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008111 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.019871 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010385 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.009925 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006529 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011678 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006078 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009953 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009953 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011550 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011961 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011961 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007348 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007948 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006333 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006740 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007751 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007948 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006333 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007405 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008762 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007935 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007935 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006982 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010541 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010464 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006982 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006536 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009140 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009140 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006536 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021220 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015372 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015353 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007066 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017552 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006539 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006905 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010569 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008111 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007066 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006905 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010569 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008111 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015353 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017552 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015372 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021220 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.005820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7945 % Double Excitation Contribution : 2.2055 % ||T1||/||T2|| : 6.6590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.696454 | | 3 6 | 1 1 | 8 | | 0.696454 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017592 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017592 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011618 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011618 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007232 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010703 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010703 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008283 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008283 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007232 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019781 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026655 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026655 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018542 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018542 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018542 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018542 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.019781 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017600 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013422 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007433 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013422 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017600 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007433 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014195 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014195 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006682 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006682 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029562 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023212 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010288 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023212 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029562 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.008888 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007671 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007671 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008888 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012846 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010231 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012846 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010231 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010288 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007944 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007944 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008279 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012499 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007459 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006432 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007597 | | 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007003 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011509 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009827 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009781 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008503 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010968 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011820 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007194 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007071 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007635 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007910 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006257 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007756 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007704 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007623 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009083 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.018716 | | 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010189 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018092 | | 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009110 | | 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006069 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006726 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006430 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008279 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012499 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007597 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007459 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006432 | | 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007003 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011509 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009781 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009827 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010968 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011820 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008503 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007194 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007071 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007635 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007910 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006257 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007704 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007623 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007756 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006726 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.018716 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018092 | | 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006069 | | 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010189 | | 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009110 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006430 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009083 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.021965 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021390 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013303 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007023 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017461 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006260 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007048 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005949 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010748 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008036 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007023 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007048 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005949 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010748 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008036 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013303 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017461 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021390 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021965 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.005940 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.261690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.261688 34.332271 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.434108991444475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8832 % Double Excitation Contribution : 2.1168 % ||T1||/||T2|| : 6.8000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.696086 | | 3 6 | 1 1 | 8 | | -0.696086 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017753 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017753 | | 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011267 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011267 | | 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 | | 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010853 | | 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010853 | | 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008006 | | 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008006 | | 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 | | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019311 | | 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026405 | | 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026405 | | 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017920 | | 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017920 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018322 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018322 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019311 | | 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016899 | | 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013027 | | 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005824 | | 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007135 | | 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013027 | | 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016899 | | 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007135 | | 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005824 | | 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013594 | | 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013594 | | 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006482 | | 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006482 | | 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007066 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024437 | | 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022257 | | 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009272 | | 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007066 | | 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022257 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024437 | | 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008111 | | 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007923 | | 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008111 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013790 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013790 | | 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.007923 | | 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012728 | | 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010665 | | 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012728 | | 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010665 | | 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009272 | | 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007750 | | 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007750 | | 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008111 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.019871 | | 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009925 | | 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006529 | | 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010385 | | 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011678 | | 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009953 | | 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006078 | | 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009953 | | 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011961 | | 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011550 | | 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011961 | | 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007348 | | 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006740 | | 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007751 | | 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007948 | | 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006333 | | 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007948 | | 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006333 | | 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007405 | | 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007935 | | 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008762 | | 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007935 | | 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009140 | | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010541 | | 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010464 | | 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009140 | | 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006982 | | 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006536 | | 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006982 | | 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006536 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008111 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.019871 | | 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010385 | | 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.009925 | | 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006529 | | 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011678 | | 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006078 | | 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009953 | | 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009953 | | 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011550 | | 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011961 | | 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011961 | | 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007348 | | 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007948 | | 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006333 | | 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006740 | | 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007751 | | 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007948 | | 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006333 | | 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007405 | | 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008762 | | 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007935 | | 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007935 | | 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006982 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010541 | | 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010464 | | 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006982 | | 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006536 | | 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009140 | | 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009140 | | 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006536 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021220 | | 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015372 | | 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015353 | | 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007066 | | 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017552 | | 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006539 | | 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006905 | | 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 | | 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010569 | | 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008111 | | 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007066 | | 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006905 | | 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 | | 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010569 | | 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008111 | | 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015353 | | 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017552 | | 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015372 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021220 | | 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.005820 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.853178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2230694784 33.2814134913 2 1.2618815804 34.3375445124 3 1.7486532892 47.5832765032 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.472727307266865 @@ 8 2 -197.433915205208820 @@ 8 3 -196.947143496402418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1735 % / 0.4888 % ||T1||/||T2|| : 12.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.698212 | | 3 6 | 1 1 | 8 | | 0.698212 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008689 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008689 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004375 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005198 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004375 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005198 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003554 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005285 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005285 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003768 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003768 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003554 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007614 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009092 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013099 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013099 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007857 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008133 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007857 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008133 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.009028 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009028 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007614 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009092 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008224 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006063 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003655 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003674 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003919 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006063 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008224 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003674 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006814 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006814 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003511 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003511 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011732 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007657 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003583 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004426 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007657 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003756 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011732 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008242 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005523 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005523 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010685 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008242 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006306 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004707 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005183 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004932 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006306 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004707 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005183 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004426 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003369 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003369 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004722 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004268 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010206 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008902 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004466 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003424 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011492 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004688 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005686 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004986 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005803 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004701 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005931 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009335 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004088 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004131 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003619 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003901 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003980 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003624 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003735 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004326 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004046 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005145 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005082 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005392 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004593 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003432 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003280 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004722 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004268 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010206 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003424 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011492 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008902 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004688 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004466 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005686 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005803 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004701 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004986 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009335 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004088 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004131 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005931 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003619 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003980 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003901 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003624 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004326 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004046 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003735 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005145 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005082 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003432 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004593 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003280 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003919 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003655 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011952 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003756 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008033 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004932 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010685 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007237 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003540 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004931 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003583 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003634 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005553 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004049 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003540 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003634 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005553 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004049 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007237 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004931 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008033 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2061 % Double Excitation Contribution (+/-): 0.2203 % / 0.5735 % ||T1||/||T2|| : 11.1789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.700602 | | 3 6 | 1 1 | 8 | | -0.700602 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008797 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008797 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004806 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005682 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004806 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005682 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003650 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005334 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005334 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004095 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003650 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007973 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009793 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013491 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013491 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008498 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008903 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008498 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008903 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009424 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009424 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007973 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009793 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008691 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006365 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003607 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003950 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004169 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006365 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008691 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003950 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007217 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007217 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003846 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003846 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003580 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014559 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008252 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004375 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005111 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003580 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008252 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004678 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014559 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004088 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009185 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004088 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011830 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009185 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006481 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005135 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005077 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005109 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006481 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005135 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005077 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005111 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003643 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003643 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004633 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004315 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010587 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007412 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004161 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011749 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004142 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003602 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005908 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004952 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005957 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004952 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004333 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010273 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004307 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004333 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003671 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003979 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003884 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004193 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003884 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010450 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009960 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005318 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005105 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011775 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.010086 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005809 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004875 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004633 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004315 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010587 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011749 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007412 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004142 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004161 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003602 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005908 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005957 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004952 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004952 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010273 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004307 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004333 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004333 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003671 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003979 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004193 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003884 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003884 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009960 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.010086 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005105 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004875 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004169 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003607 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012557 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004677 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011074 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005109 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011830 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006244 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003580 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004767 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004375 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003679 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005653 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004088 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003580 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005653 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004088 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006244 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004767 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011074 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.003564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7304 % Double Excitation Contribution (+/-): 0.3381 % / 94.9315 % ||T1||/||T2|| : 0.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | 0.150097 | | 7 2 | 1 1 | 3 | | 0.150097 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.640466 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.640466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.043499 Printed all double excitations greater than 0.195212 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= 1.748653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.223050 33.280893 2 1.261861 34.336990 3 1.750610 47.636508 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= 1.750610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.223052 33.280928 2 1.261863 34.337034 3 1.750575 47.635575 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.945221554489734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3391 % Double Excitation Contribution (+/-): 0.1731 % / 0.4878 % ||T1||/||T2|| : 12.2601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.698224 | | 3 6 | 1 1 | 8 | | 0.698224 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008682 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008682 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004368 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005189 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004368 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005189 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003554 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005283 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005283 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003766 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003766 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003554 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007597 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009075 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013087 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013087 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007846 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008121 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007846 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008121 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.009013 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009013 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007597 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009075 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008219 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006058 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003650 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003668 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003909 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006058 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008219 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003668 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006808 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006808 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003505 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003505 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011717 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007646 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003580 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004422 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007646 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003751 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011717 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008224 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005508 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005508 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010666 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008224 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006302 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004703 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005179 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004930 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006302 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004703 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005179 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004422 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003365 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003365 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004717 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004265 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010190 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008868 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004457 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011480 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004678 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005683 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005796 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004699 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005930 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009322 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004081 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004130 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003618 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003898 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003979 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003619 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003734 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004322 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004044 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005139 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005071 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005390 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004592 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003431 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003279 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004717 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004265 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010190 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011480 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008868 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004678 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004457 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005683 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005796 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004699 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009322 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004081 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004130 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005930 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003618 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003979 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003898 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003619 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004322 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004044 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003734 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005139 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005071 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003431 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004592 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003279 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003909 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003650 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011943 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003751 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008024 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004930 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010666 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007232 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003539 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004923 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003580 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003629 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005549 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004048 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003539 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003629 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005549 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004048 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007232 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004923 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008024 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2085 % Double Excitation Contribution (+/-): 0.2196 % / 0.5720 % ||T1||/||T2|| : 11.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.700616 | | 3 6 | 1 1 | 8 | | -0.700616 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008790 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008790 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004800 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005675 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004800 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005675 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003651 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005333 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005333 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004094 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004094 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003651 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007949 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009768 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013479 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013479 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008488 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008891 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008488 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008891 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009405 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009405 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007949 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009768 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008686 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006361 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003601 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003944 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004157 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006361 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008686 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003944 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007211 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007211 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003841 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003841 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003578 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014539 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008236 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004374 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005109 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003578 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008236 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004670 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014539 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004086 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009158 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004086 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011803 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009158 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006479 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005134 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005076 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005109 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006479 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005076 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005109 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003642 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003642 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004629 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004311 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010565 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007383 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004149 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011735 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004130 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003602 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005907 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004951 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005951 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004951 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004333 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010252 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004299 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004333 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003669 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003978 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003883 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004184 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003883 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010407 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009910 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005310 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005093 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011719 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.010048 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005798 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004870 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004629 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004311 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010565 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011735 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007383 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004130 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004149 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003602 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005907 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005951 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004951 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004951 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010252 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004299 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004333 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004333 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003669 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003978 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004184 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003883 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003883 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009910 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.010048 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005093 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004870 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004157 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003601 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012542 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004670 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011060 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005109 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011803 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006240 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003578 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004757 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004374 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003674 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005648 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004086 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003578 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003674 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005648 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004086 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006240 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004757 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011060 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.003559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8338 % Double Excitation Contribution (+/-): 0.3377 % / 94.8285 % ||T1||/||T2|| : 0.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | 0.151854 | | 7 2 | 1 1 | 3 | | 0.151854 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.639885 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.639885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.043972 Printed all double excitations greater than 0.195106 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= 1.261863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.222971 33.278728 2 1.261784 34.334881 Converged root to diff. 0.000079 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.434013096010489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3453 % Double Excitation Contribution (+/-): 0.1713 % / 0.4834 % ||T1||/||T2|| : 12.3182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.698280 | | 3 6 | 1 1 | 8 | | 0.698280 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008663 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008663 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004354 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005164 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004354 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005164 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003555 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005279 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005279 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003764 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003764 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003555 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007502 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008984 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013045 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013045 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007810 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008086 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007810 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008086 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008938 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008938 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007502 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008984 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008201 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006043 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003634 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003646 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003877 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006043 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008201 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003646 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006792 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006792 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003488 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003488 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011656 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007600 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003574 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004416 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007600 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003728 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011656 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008137 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005443 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005443 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010571 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008137 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006295 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004696 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005171 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004928 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006295 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004696 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005171 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004416 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003362 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003362 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004706 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004252 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010101 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008756 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004414 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011434 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004636 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005677 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004981 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005778 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004695 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005926 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009241 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004051 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004127 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003613 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003892 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003975 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003597 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003730 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004295 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004040 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005046 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004981 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005385 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004586 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003421 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003275 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004706 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004252 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010101 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011434 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008756 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004636 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004414 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005677 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005778 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004695 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004981 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009241 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004051 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004127 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005926 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003613 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003975 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003892 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003597 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004295 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004040 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003730 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005046 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004981 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003421 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004586 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003275 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003877 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003634 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011889 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003728 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007982 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004928 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010571 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007203 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003535 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004886 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003574 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003610 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005533 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004044 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003610 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005533 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004044 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007203 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004886 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007982 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2180 % Double Excitation Contribution (+/-): 0.2166 % / 0.5654 % ||T1||/||T2|| : 11.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.700677 | | 3 6 | 1 1 | 8 | | -0.700677 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008769 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008769 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004781 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005644 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004781 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005644 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003651 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005329 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005329 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004090 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004090 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003651 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007854 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009674 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013431 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013431 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008448 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008851 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008448 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008851 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009327 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009327 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007854 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009674 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008666 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006344 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003585 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003920 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004119 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006344 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008666 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003920 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007193 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007193 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003822 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003822 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003574 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014467 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008179 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004363 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005098 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003574 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008179 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004641 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014467 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004082 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009064 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004082 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011703 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009064 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006468 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005123 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005067 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005105 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006468 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005123 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005067 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005098 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003636 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003636 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004619 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004297 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010474 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007163 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004077 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011686 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004053 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003601 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005900 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004947 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005930 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004947 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004330 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010171 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004268 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004330 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003663 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003974 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003882 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004151 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003882 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010213 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009728 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005266 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005056 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011513 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.009858 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005753 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004833 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004619 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004297 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010474 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011686 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007163 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004053 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004077 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003601 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005900 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005930 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004947 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004947 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010171 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004268 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004330 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004330 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003663 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003974 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004151 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003882 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003882 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009728 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.009858 | | 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005056 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004833 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004119 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003585 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012488 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004641 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011007 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005105 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011703 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006220 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003574 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004719 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004363 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003654 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005630 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004082 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003574 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003654 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005630 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004082 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006220 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004719 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011007 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003537 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.222971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.222968 33.278658 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.472828582026267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3457 % Double Excitation Contribution (+/-): 0.1712 % / 0.4831 % ||T1||/||T2|| : 12.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.698283 | | 3 6 | 1 1 | 8 | | 0.698283 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008659 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008659 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004351 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005160 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004351 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005160 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003555 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005278 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005278 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003763 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003763 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003555 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007499 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008981 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013041 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013041 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007805 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008081 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007805 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008081 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008935 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008935 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007499 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008981 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008199 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006041 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003631 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003644 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003872 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006041 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008199 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003644 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006789 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006789 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003484 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003484 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011651 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007596 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003572 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004414 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007596 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003727 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011651 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008132 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005439 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005439 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010566 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008132 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006293 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004695 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005170 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004927 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006293 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004695 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005170 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004414 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003361 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003361 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004704 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004251 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010097 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008746 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004411 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011430 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004633 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005677 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004980 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005775 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004694 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005926 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009240 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004049 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004127 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003613 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003891 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003975 | | 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003596 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004294 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004039 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005043 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004978 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005384 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004586 | | 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003421 | | 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003275 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004704 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004251 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010097 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011430 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008746 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004633 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004411 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005677 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005775 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004694 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004980 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009240 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004049 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004127 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005926 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003613 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003975 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003891 | | 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003596 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004294 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004039 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005043 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004978 | | 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003421 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004586 | | 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003275 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003872 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003631 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011888 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003727 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007979 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004927 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010566 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007203 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003534 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004883 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003572 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003608 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005531 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004043 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003534 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003608 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005531 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004043 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007203 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004883 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007979 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003235 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.3338660161 Total MP2 energy: -198.6828025867 Total CC2 energy: -198.6838037692 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4559996 | 39.61976 | 319554.972 | 98.49 | | ^1Ag | 2 | 1.4766560 | 40.18185 | 324088.536 | 96.72 | | ^1Ag | 3 | 1.5908476 | 43.28917 | 349150.688 | 97.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.3132162 | 35.73443 | 288217.628 | 99.64 | | ^3Ag | 2 | 1.4013831 | 38.13357 | 307568.032 | 99.54 | | ^3Ag | 3 | 1.4375558 | 39.11788 | 315507.032 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6950432 | 18.91309 | 152544.353 | 98.12 | | ^1B3u | 2 | 1.2729230 | 34.63800 | 279374.310 | 97.35 | | ^1B3u | 3 | 1.7357894 | 47.23323 | 380961.740 | 98.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6273664 | 17.07151 | 137691.002 | 99.38 | | ^3B3u | 2 | 1.2388833 | 33.71173 | 271903.453 | 99.13 | | ^3B3u | 3 | 1.7049071 | 46.39288 | 374183.857 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6950432 | 18.91309 | 152544.353 | 98.12 | | ^1B2u | 2 | 1.2729230 | 34.63800 | 279374.310 | 97.35 | | ^1B2u | 3 | 1.7357894 | 47.23323 | 380961.740 | 98.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6273664 | 17.07151 | 137691.002 | 99.38 | | ^3B2u | 2 | 1.2388833 | 33.71173 | 271903.453 | 99.13 | | ^3B2u | 3 | 1.7049071 | 46.39288 | 374183.857 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4445043 | 39.30696 | 317032.043 | 98.46 | | ^1B1g | 2 | 1.4559995 | 39.61976 | 319554.943 | 98.29 | | ^1B1g | 3 | 1.7693985 | 48.14778 | 388338.085 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4013838 | 38.13359 | 307568.184 | 99.54 | | ^3B1g | 2 | 1.4453904 | 39.33107 | 317226.512 | 99.42 | | ^3B1g | 3 | 1.7450126 | 47.48421 | 382985.992 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1783795 | 32.06534 | 258624.406 | 97.86 | | ^1B1u | 2 | 1.2677527 | 34.49730 | 278239.547 | 98.34 | | ^1B1u | 3 | 1.3794305 | 37.53621 | 302750.006 | 97.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0744447 | 29.23713 | 235813.350 | 99.42 | | ^3B1u | 2 | 1.1684820 | 31.79601 | 256452.146 | 99.55 | | ^3B1u | 3 | 1.2243277 | 33.31565 | 268708.878 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1777341 | 32.04777 | 258482.751 | 97.15 | | ^1B2g | 2 | 1.2754291 | 34.70619 | 279924.320 | 98.16 | | ^1B2g | 3 | 1.4432574 | 39.27303 | 316758.392 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1172620 | 30.40224 | 245210.655 | 99.17 | | ^3B2g | 2 | 1.2644049 | 34.40621 | 277504.791 | 99.40 | | ^3B2g | 3 | 1.3931482 | 37.90949 | 305760.675 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1777341 | 32.04777 | 258482.751 | 97.15 | | ^1B3g | 2 | 1.2754291 | 34.70619 | 279924.320 | 98.16 | | ^1B3g | 3 | 1.4432574 | 39.27303 | 316758.392 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1172620 | 30.40224 | 245210.655 | 99.17 | | ^3B3g | 2 | 1.2644049 | 34.40621 | 277504.791 | 99.40 | | ^3B3g | 3 | 1.3931482 | 37.90949 | 305760.675 | 99.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2630116 | 34.36829 | 277199.006 | 98.40 | | ^1Au | 2 | 1.2677526 | 34.49730 | 278239.532 | 98.34 | | ^1Au | 3 | 1.9547694 | 53.19198 | 429022.293 | 96.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2243279 | 33.31566 | 268708.915 | 99.45 | | ^3Au | 2 | 1.2640865 | 34.39754 | 277434.917 | 99.38 | | ^3Au | 3 | 1.9307849 | 52.53933 | 423758.310 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2278041731 2 ^1Ag -197.2071477352 3 ^1Ag -197.0929561680 1 ^3Ag -197.3705876160 2 ^3Ag -197.2824206903 3 ^3Ag -197.2462479436 1 ^1B3u -197.9887605505 2 ^1B3u -197.4108807384 3 ^1B3u -196.9480143467 1 ^3B3u -198.0564373992 2 ^3B3u -197.4449204709 3 ^3B3u -196.9788966535 1 ^1B2u -197.9887605505 2 ^1B2u -197.4108807384 3 ^1B2u -196.9480143467 1 ^3B2u -198.0564373992 2 ^3B2u -197.4449204709 3 ^3B2u -196.9788966535 1 ^1B1g -197.2392994825 2 ^1B1g -197.2278043055 3 ^1B1g -196.9144052443 1 ^3B1g -197.2824199959 2 ^3B1g -197.2384134138 3 ^3B1g -196.9387911778 1 ^1B1u -197.5054242606 2 ^1B1u -197.4160511029 3 ^1B1u -197.3043732298 1 ^3B1u -197.6093590773 2 ^3B1u -197.5153218041 3 ^3B1u -197.4594760259 1 ^1B2g -197.5060696895 2 ^1B2g -197.4083747099 3 ^1B2g -197.2405463287 1 ^3B2g -197.5665418062 2 ^3B2g -197.4193988966 3 ^3B2g -197.2906556160 1 ^1B3g -197.5060696895 2 ^1B3g -197.4083747099 3 ^1B3g -197.2405463287 1 ^3B3g -197.5665418062 2 ^3B3g -197.4193988966 3 ^3B3g -197.2906556160 1 ^1Au -197.4207921537 2 ^1Au -197.4160511693 3 ^1Au -196.7290343533 1 ^3Au -197.4594758569 2 ^3Au -197.4197172669 3 ^3Au -196.7530188255 Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6838037692 Total CCSD energy: -198.6919284222 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4333769 | 39.00417 | 314589.864 | 82.44 | | ^1Ag | 2 | 1.4469945 | 39.37472 | 317578.581 | 93.72 | | ^1Ag | 3 | 1.5340514 | 41.74366 | 336685.366 | 14.76 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.3098075 | 35.64167 | 287469.511 | 99.59 | | ^3Ag | 2 | 1.3990279 | 38.06949 | 307051.138 | 99.50 | | ^3Ag | 3 | 1.4292105 | 38.89080 | 313675.445 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6951182 | 18.91513 | 152560.814 | 97.77 | | ^1B3u | 2 | 1.2685333 | 34.51855 | 278410.878 | 96.36 | | ^1B3u | 3 | 1.7302245 | 47.08180 | 379740.378 | 97.71 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6262038 | 17.03987 | 137435.845 | 99.31 | | ^3B3u | 2 | 1.2334354 | 33.56349 | 270707.786 | 98.93 | | ^3B3u | 3 | 1.6988874 | 46.22908 | 372862.679 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6951182 | 18.91513 | 152560.814 | 97.77 | | ^1B2u | 2 | 1.2685333 | 34.51855 | 278410.878 | 96.36 | | ^1B2u | 3 | 1.7302245 | 47.08180 | 379740.378 | 97.71 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6262038 | 17.03987 | 137435.845 | 99.31 | | ^3B2u | 2 | 1.2334354 | 33.56349 | 270707.786 | 98.93 | | ^3B2u | 3 | 1.6988874 | 46.22908 | 372862.679 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4426367 | 39.25614 | 316622.149 | 98.18 | | ^1B1g | 2 | 1.4469945 | 39.37472 | 317578.588 | 90.74 | | ^1B1g | 3 | 1.5340514 | 41.74366 | 336685.362 | 8.91 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3990288 | 38.06951 | 307051.332 | 99.50 | | ^3B1g | 2 | 1.4320378 | 38.96773 | 314295.959 | 95.49 | | ^3B1g | 3 | 1.4990110 | 40.79016 | 328994.883 | 45.43 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1780170 | 32.05547 | 258544.855 | 97.39 | | ^1B1u | 2 | 1.2663057 | 34.45793 | 277921.964 | 97.99 | | ^1B1u | 3 | 1.3801428 | 37.55559 | 302906.319 | 97.36 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0718007 | 29.16518 | 235233.054 | 99.35 | | ^3B1u | 2 | 1.1655826 | 31.71712 | 255815.801 | 99.52 | | ^3B1u | 3 | 1.2225537 | 33.26738 | 268319.516 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1696578 | 31.82801 | 256710.219 | 95.63 | | ^1B2g | 2 | 1.2703019 | 34.56667 | 278799.038 | 97.40 | | ^1B2g | 3 | 1.4391960 | 39.16252 | 315867.013 | 97.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1122906 | 30.26697 | 244119.557 | 98.97 | | ^3B2g | 2 | 1.2588723 | 34.25566 | 276290.541 | 99.23 | | ^3B2g | 3 | 1.3897528 | 37.81710 | 305015.490 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1696578 | 31.82801 | 256710.219 | 95.63 | | ^1B3g | 2 | 1.2703019 | 34.56667 | 278799.038 | 97.40 | | ^1B3g | 3 | 1.4391960 | 39.16252 | 315867.013 | 97.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1122906 | 30.26697 | 244119.557 | 98.97 | | ^3B3g | 2 | 1.2588723 | 34.25566 | 276290.541 | 99.23 | | ^3B3g | 3 | 1.3897528 | 37.81710 | 305015.490 | 99.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2611753 | 34.31832 | 276795.975 | 98.07 | | ^1Au | 2 | 1.2663057 | 34.45793 | 277921.964 | 97.99 | | ^1Au | 3 | 1.8480419 | 50.28778 | 405598.316 | 3.43 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2225536 | 33.26738 | 268319.499 | 99.40 | | ^3Au | 2 | 1.2612560 | 34.32052 | 276813.684 | 99.30 | | ^3Au | 3 | 1.8531777 | 50.42753 | 406725.490 | 21.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2585515234 2 ^1Ag -197.2449339232 3 ^1Ag -197.1578770045 1 ^3Ag -197.3821209428 2 ^3Ag -197.2929004833 3 ^3Ag -197.2627179198 1 ^1B3u -197.9968102015 2 ^1B3u -197.4233951118 3 ^1B3u -196.9617039332 1 ^3B3u -198.0657246327 2 ^3B3u -197.4584929840 3 ^3B3u -196.9930410389 1 ^1B2u -197.9968102015 2 ^1B2u -197.4233951118 3 ^1B2u -196.9617039332 1 ^3B2u -198.0657246327 2 ^3B2u -197.4584929840 3 ^3B2u -196.9930410389 1 ^1B1g -197.2492917482 2 ^1B1g -197.2449338927 3 ^1B1g -197.1578770238 1 ^3B1g -197.2928996006 2 ^3B1g -197.2598906505 3 ^3B1g -197.1929174240 1 ^1B1u -197.5139113730 2 ^1B1u -197.4256227667 3 ^1B1u -197.3117856693 1 ^3B1u -197.6201277544 2 ^3B1u -197.5263458570 3 ^3B1u -197.4693747406 1 ^1B2g -197.5222705918 2 ^1B2g -197.4216265255 3 ^1B2g -197.2527324028 1 ^3B2g -197.5796378702 2 ^3B2g -197.4330560773 3 ^3B2g -197.3021755775 1 ^1B3g -197.5222705918 2 ^1B3g -197.4216265255 3 ^1B3g -197.2527324028 1 ^3B3g -197.5796378702 2 ^3B3g -197.4330560773 3 ^3B3g -197.3021755775 1 ^1Au -197.4307531502 2 ^1Au -197.4256227668 3 ^1Au -196.8438864994 1 ^3Au -197.4693748165 2 ^3Au -197.4306724623 3 ^3Au -196.8387507181 Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6919284222 Total CC3 energy: -198.6957967856 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3786531 | 37.51506 | 302579.367 | 45.66 | | ^1Ag | 2 | 1.3851442 | 37.69169 | 304004.020 | 16.42 | | ^1Ag | 3 | 1.4622754 | 39.79054 | 320932.356 | 92.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.3109745 | 35.67343 | 287725.643 | 99.57 | | ^3Ag | 2 | 1.3994877 | 38.08200 | 307152.042 | 99.46 | | ^3Ag | 3 | 1.4311354 | 38.94318 | 314097.921 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6968018 | 18.96094 | 152930.312 | 97.61 | | ^1B3u | 2 | 1.2691781 | 34.53609 | 278552.403 | 95.82 | | ^1B3u | 3 | 1.7296283 | 47.06558 | 379609.538 | 97.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6279055 | 17.08618 | 137809.324 | 99.26 | | ^3B3u | 2 | 1.2342490 | 33.58562 | 270886.347 | 98.78 | | ^3B3u | 3 | 1.6983797 | 46.21526 | 372751.258 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6968018 | 18.96094 | 152930.312 | 97.61 | | ^1B2u | 2 | 1.2691781 | 34.53609 | 278552.403 | 95.82 | | ^1B2u | 3 | 1.7296283 | 47.06558 | 379609.538 | 97.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6279055 | 17.08618 | 137809.324 | 99.26 | | ^3B2u | 2 | 1.2342490 | 33.58562 | 270886.347 | 98.78 | | ^3B2u | 3 | 1.6983797 | 46.21526 | 372751.258 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3851365 | 37.69148 | 304002.310 | 9.98 | | ^1B1g | 2 | 1.4433578 | 39.27576 | 316780.413 | 98.04 | | ^1B1g | 3 | 1.4622763 | 39.79056 | 320932.540 | 88.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3436661 | 36.56301 | 294900.620 | 17.95 | | ^3B1g | 2 | 1.3994999 | 38.08233 | 307154.712 | 99.46 | | ^3B1g | 3 | 1.4483762 | 39.41232 | 317881.819 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1795179 | 32.09632 | 258874.259 | 97.12 | | ^1B1u | 2 | 1.2668584 | 34.47297 | 278043.278 | 97.79 | | ^1B1u | 3 | 1.3806718 | 37.56999 | 303022.427 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0730852 | 29.20013 | 235514.981 | 99.30 | | ^3B1u | 2 | 1.1663559 | 31.73816 | 255985.538 | 99.47 | | ^3B1u | 3 | 1.2229695 | 33.27869 | 268410.777 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1714469 | 31.87669 | 257102.875 | 94.93 | | ^1B2g | 2 | 1.2721880 | 34.61800 | 279213.000 | 97.02 | | ^1B2g | 3 | 1.4398817 | 39.18117 | 316017.494 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1144014 | 30.32440 | 244582.828 | 98.82 | | ^3B2g | 2 | 1.2608979 | 34.31078 | 276735.091 | 99.13 | | ^3B2g | 3 | 1.3904584 | 37.83630 | 305170.337 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1714469 | 31.87669 | 257102.875 | 94.93 | | ^1B3g | 2 | 1.2721880 | 34.61800 | 279213.000 | 97.02 | | ^1B3g | 3 | 1.4398817 | 39.18117 | 316017.494 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1144014 | 30.32440 | 244582.828 | 98.82 | | ^3B3g | 2 | 1.2608979 | 34.31078 | 276735.091 | 99.13 | | ^3B3g | 3 | 1.3904584 | 37.83630 | 305170.337 | 99.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2616878 | 34.33227 | 276908.461 | 97.88 | | ^1Au | 2 | 1.2668581 | 34.47296 | 278043.208 | 97.79 | | ^1Au | 3 | 1.7436175 | 47.44625 | 382679.806 | 0.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2229682 | 33.27866 | 268410.493 | 99.35 | | ^3Au | 2 | 1.2617837 | 34.33488 | 276929.508 | 99.22 | | ^3Au | 3 | 1.7505752 | 47.63558 | 384206.850 | 4.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.3171437346 2 ^1Ag -197.3106525387 3 ^1Ag -197.2335213636 1 ^3Ag -197.3848222850 2 ^3Ag -197.2963090952 3 ^3Ag -197.2646613401 1 ^1B3u -197.9989950074 2 ^1B3u -197.4266186405 3 ^1B3u -196.9661684510 1 ^3B3u -198.0678913005 2 ^3B3u -197.4615477608 3 ^3B3u -196.9974170720 1 ^1B2u -197.9989950074 2 ^1B2u -197.4266186405 3 ^1B2u -196.9661684510 1 ^3B2u -198.0678913005 2 ^3B2u -197.4615477608 3 ^3B2u -196.9974170720 1 ^1B1g -197.3106603294 2 ^1B1g -197.2524390076 3 ^1B1g -197.2335205270 1 ^3B1g -197.3521306827 2 ^3B1g -197.2962969301 3 ^3B1g -197.2474206325 1 ^1B1u -197.5162788619 2 ^1B1u -197.4289383848 3 ^1B1u -197.3151250083 1 ^3B1u -197.6227115656 2 ^3B1u -197.5294408437 3 ^3B1u -197.4728272898 1 ^1B2g -197.5243498806 2 ^1B2g -197.4236087394 3 ^1B2g -197.2559151250 1 ^3B2g -197.5813954147 2 ^3B2g -197.4348989237 3 ^3B2g -197.3053384078 1 ^1B3g -197.5243498806 2 ^1B3g -197.4236087394 3 ^1B3g -197.2559151250 1 ^3B3g -197.5813954147 2 ^3B3g -197.4348989237 3 ^3B3g -197.3053384078 1 ^1Au -197.4341089914 2 ^1Au -197.4289387049 3 ^1Au -196.9521792790 1 ^3Au -197.4728285820 2 ^3Au -197.4340130960 3 ^3Au -196.9452215545 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1070.361 217.222 Date and time (Linux) : Wed Oct 9 10:04:34 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 51 seconds Total wall time used in DALTON: 3 minutes 37 seconds Date and time (Linux) : Wed Oct 9 10:04:34 2019 Host name : nazare090.cluster