************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:57:56 2019 Host name : nazare089.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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 0.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.495480 0.000000 1.000000 0.000000 IC 4.495480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 112419.36 MHz ( 3.749906 cm-1) @ Nuclear repulsion energy : 62.307692307692 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: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.540400 -2.292514 -0.595222 Huckel EHT eigenvalues for symmetry : 2 -0.986717 Huckel EHT eigenvalues for symmetry : 3 -0.986717 Huckel EHT eigenvalues for symmetry : 5 -26.470129 -1.243635 -0.228500 Huckel EHT eigenvalues for symmetry : 6 -0.473283 Huckel EHT eigenvalues for symmetry : 7 -0.473283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:57:56 2019 Host name : nazare089.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 -195.014219504 6.38D+00 -1.95D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.947353 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.198434774 1.52D+00 -1.18D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.935641 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -196.291938950 5.57D-01 -9.35D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.952859 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -196.302248332 6.01D-02 -1.03D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.947869 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -196.302508440 8.39D-03 -2.60D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948217 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -196.302512102 7.92D-04 -3.66D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948164 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -196.302512138 1.03D-04 -3.66D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948168 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -196.302512139 3.79D-06 -3.27D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948167 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -196.302512139 4.31D-07 -7.96D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -196.302512138648 4.31D-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 -26.46318706 -2.88992481 -1.10083311 1.11403220 1.52006873 3.19955765 5.08295314 7.71386653 2 B3u -1.39603601 1.12139362 3.73156196 3 B2u -1.39603601 1.12139362 3.73156196 4 B1g 3.19955765 5 B1u -26.44080049 -1.20958439 0.88097712 2.37629299 3.14585311 4.51801708 7.21696722 9.02057669 6 B2g -0.24711291 1.54673887 5.98040336 7 B3g -0.24711291 1.54673887 5.98040336 8 Au 4.51801708 E(LUMO) : 0.88097712 au (symmetry 5) - E(HOMO) : -0.24711291 au (symmetry 7) ------------------------------------------ gap : 1.12809003 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.029 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -196.302512138648 @ Nuclear repulsion: 62.307692307692 @ Electronic energy: -258.610204446340 @ Final gradient norm: 0.000000431061 Date and time (Linux) : Wed Oct 9 09:57:56 2019 Host name : nazare089.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 0.7067 -0.0394 0.0003 0.1326 0.3596 -0.0000 0.3188 2 F :s 0.0068 0.6348 0.2487 0.4696 1.5373 -0.0000 0.6287 3 F :s -0.0020 -0.2351 0.2176 -0.2000 -1.9071 0.0000 -0.7693 4 F :pz -0.0054 -0.4293 0.6613 -0.4546 0.4508 0.0000 -0.2933 5 F :pz 0.0036 0.1847 -0.1560 1.3537 -0.3220 -0.0000 0.7434 6 F :dxx -0.0014 -0.0123 0.0100 0.0047 0.0860 -0.3162 0.3631 7 F :dyy -0.0014 -0.0123 0.0100 0.0047 0.0860 0.3162 0.3631 8 F :dzz -0.0001 0.0276 -0.0265 0.0300 0.1141 -0.0000 -0.3750 Orbital 8 1 F :s 0.6334 2 F :s 3.5484 3 F :s -1.4359 4 F :pz -0.1035 5 F :pz 0.1229 6 F :dxx -0.4901 7 F :dyy -0.4901 8 F :dzz -0.7773 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7212 -0.7518 0.4700 2 F :px -0.1731 0.9554 -0.3124 3 F :dxz -0.0508 0.0738 0.6099 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7212 -0.7518 0.4700 2 F :py -0.1731 0.9554 -0.3124 3 F :dyz -0.0508 0.0738 0.6099 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6324 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7111 -0.0061 0.0654 0.3254 0.6139 -0.0000 0.8000 2 F :s 0.0145 0.6095 -0.1585 0.9462 2.5583 -0.0000 3.1788 3 F :s -0.0078 0.2302 -5.5471 -5.3081 -9.4411 0.0000 0.1105 4 F :pz -0.0108 0.3539 -0.0845 1.0018 -0.2463 0.0000 -2.2758 5 F :pz 0.0053 -0.1086 2.8797 0.9939 2.9831 -0.0000 0.3043 6 F :dxx -0.0010 0.0063 0.0181 -0.0151 0.1614 -0.4083 -0.3953 7 F :dyy -0.0010 0.0063 0.0181 -0.0151 0.1614 0.4083 -0.3953 8 F :dzz 0.0011 -0.0145 0.0039 0.2145 -0.1128 -0.0000 0.5634 Orbital 8 1 F :s -0.3244 2 F :s 0.5610 3 F :s 5.0712 4 F :pz 1.1693 5 F :pz -2.1359 6 F :dxx -0.6151 7 F :dyy -0.6151 8 F :dzz -0.8739 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7957 -0.9517 -0.7865 2 F :px 0.3133 1.8486 -0.0803 3 F :dxz 0.0145 -0.0710 1.2368 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7957 -0.9517 -0.7865 2 F :py 0.3133 1.8486 -0.0803 3 F :dyz 0.0145 -0.0710 1.2368 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.8166 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 09:57:56 2019 Host name : nazare089.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 -26.4632 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4408 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 : -196.6283057257874702 Iter. 1: Coupled cluster CC2 energy : -196.6282030229440068 Iter. 2: Coupled cluster CC2 energy : -196.6292052058591651 Iter. 3: Coupled cluster CC2 energy : -196.6292829302497580 Iter. 4: Coupled cluster CC2 energy : -196.6292808543776118 Iter. 5: Coupled cluster CC2 energy : -196.6292809401188606 Iter. 6: Coupled cluster CC2 energy : -196.6292809417362832 CC2 energy converged to within 0.10D-07 is -196.629280941736 Final 2-norm of the CC vector function: 5.07156506D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.3025121386 Total MP2 energy: -196.6283057258 Total CC2 energy: -196.6292809417 +--------------------------------------------+ ! 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 1.2857000620 34.9856783658 2 1.4444414239 39.3052505550 3 1.6277970378 44.2946106104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.343580879737431 @@ 1 2 -195.184839517818290 @@ 1 3 -195.001483903971774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0875 % Double Excitation Contribution : 0.9125 % ||T1||/||T2|| : 10.4204 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 | | -0.702291 | | 7 7 | 1 1 | 23 | | 0.702291 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006113 | | 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | -0.008421 | | 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006113 | | 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | 0.008421 | | 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | 0.011033 | | 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.004278 | | 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | -0.006302 | | 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | 0.003891 | | 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | 0.006302 | | 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | -0.003891 | | 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | -0.011033 | | 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | 0.004278 | | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.009819 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.009819 | | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.018658 | | 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.005658 | | 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | 0.004313 | | 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.004313 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.018658 | | 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.005658 | | 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | -0.009053 | | 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.004562 | | 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004570 | | 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | -0.004291 | | 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004323 | | 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | 0.008768 | | 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.004733 | | 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006050 | | 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | -0.008926 | | 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004604 | | 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005855 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | 0.003993 | | 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.006235 | | 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004590 | | 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | 0.006912 | | 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | -0.010240 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.005537 | | 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | 0.005481 | | 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006225 | | 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.007001 | | 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.007127 | | 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.009053 | | 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.004562 | | 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004570 | | 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | 0.004291 | | 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.008926 | | 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004604 | | 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005855 | | 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004323 | | 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | 0.008768 | | 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.004733 | | 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006050 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | -0.003993 | | 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.010240 | | 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.006235 | | 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004590 | | 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.006912 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.005537 | | 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.005481 | | 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006225 | | 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.007001 | | 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.007127 | | 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | 0.004670 | | 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | 0.004515 | | 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | -0.004670 | | 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | -0.004515 | | 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | 0.005795 | | 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | -0.005795 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | 0.004927 | | 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | 0.007360 | | 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008508 | | 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | -0.004216 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005263 | | 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.011470 | | 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | -0.004927 | | 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | -0.007360 | | 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008508 | | 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | 0.004216 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005263 | | 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.011470 | | 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | -0.005771 | | 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005739 | | 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.009008 | | 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | -0.004441 | | 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | 0.005771 | | 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005739 | | 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | -0.009008 | | 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | 0.004441 | | 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | 0.015545 | | 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | -0.012277 | | 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | -0.010075 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.017522 | | 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | -0.015245 | | 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | -0.015545 | | 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.012277 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.017522 | | 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.015245 | | 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.010075 | | 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | 0.008429 | | 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | -0.004689 | | 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | -0.008429 | | 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | 0.004689 | | 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | 0.014567 | | 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | -0.004665 | | 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | 0.007839 | | 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | -0.007839 | | 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | -0.014567 | | 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | 0.004665 | | 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | -0.003834 | | 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | -0.006619 | | 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | 0.004497 | | 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | -0.004563 | | 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | -0.006548 | | 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | -0.004375 | | 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | 0.006197 | | 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | 0.003834 | | 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.006619 | | 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | 0.004563 | | 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | 0.006548 | | 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | 0.004497 | | 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | 0.004375 | | 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.006197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.003821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4254 % Double Excitation Contribution : 1.5746 % ||T1||/||T2|| : 7.9061 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 | | -0.257940 | | 5 5 | 1 1 | 15 | | -0.409275 | | 6 6 | 1 1 | 21 | | 0.596807 | | 7 7 | 1 1 | 23 | | 0.596807 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.027517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3575 % Double Excitation Contribution : 2.6425 % ||T1||/||T2|| : 6.0698 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 | | 0.216524 | | 2 2 | 1 1 | 11 | | -0.216713 | | 3 3 | 1 1 | 13 | | -0.216713 | | 5 5 | 1 1 | 15 | | 0.821966 | | 6 6 | 1 1 | 21 | | 0.277228 | | 7 7 | 1 1 | 23 | | 0.277228 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.049387 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.049387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032512 -------------------------- 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 1.1711589602 31.8688564363 2 1.2327459657 33.5447241049 3 1.5047762066 40.9470435072 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.458121981558264 @@ 1 2 -195.396534976074321 @@ 1 3 -195.124504735157984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7444 % Double Excitation Contribution (+/-): 0.1082 % / 0.1474 % ||T1||/||T2|| : 19.7545 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 | | 0.681480 | | 7 7 | 1 1 | 23 | | 0.681480 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199744 Printed all double excitations greater than 0.010111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6747 % Double Excitation Contribution (+/-): 0.1018 % / 0.2235 % ||T1||/||T2|| : 17.5057 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 | | 0.700947 | | 7 7 | 1 1 | 23 | | -0.700947 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.014568 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | -0.011969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.2090 % / 0.4791 % ||T1||/||T2|| : 12.0138 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 | | 0.475968 | | 5 5 | 1 1 | 15 | | 0.842844 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.016979 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.022534 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.016979 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.022534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016590 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929852905 18.8570889919 2 1.6766668429 45.6244256552 3 1.9377841395 52.7297887346 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.936295651226885 @@ 2 2 -194.952614098803025 @@ 2 3 -194.691496802285315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution : 2.0431 % ||T1||/||T2|| : 6.9243 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 | | 0.988400 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031800 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.060724 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054353 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031795 | | 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.029240 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3287 % Double Excitation Contribution : 1.6713 % ||T1||/||T2|| : 7.6704 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 | | 0.981589 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.031185 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.040006 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.031049 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.032392 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032556 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.035359 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.032720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution : 2.8039 % ||T1||/||T2|| : 5.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.901981 | | 5 6 | 2 1 | 14 | | -0.392790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.059770 | | 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | -0.034562 | | 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.052424 | | 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | -0.041993 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.038820 | | 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.040133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033490 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6598429112 17.9552389742 2 1.6383728129 44.5823920918 3 1.9094789064 51.9595641635 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.969438030560667 @@ 2 2 -194.990908128805927 @@ 2 3 -194.719802035314672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3327 % Double Excitation Contribution (+/-): 0.2138 % / 0.4535 % ||T1||/||T2|| : 12.2003 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 | | 0.993677 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030008 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025257 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.026709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5012 % Double Excitation Contribution (+/-): 0.1361 % / 0.3627 % ||T1||/||T2|| : 14.1239 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 | | 0.976220 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.016193 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.015153 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.015425 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015695 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.015088 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.015804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3695 % Double Excitation Contribution (+/-): 0.1781 % / 0.4524 % ||T1||/||T2|| : 12.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.526425 | | 1 2 | 2 1 | 6 | | 0.200598 | | 5 6 | 2 1 | 14 | | 0.810428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.015956 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018946 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015880 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929852905 18.8570889919 2 1.6766668429 45.6244256552 3 1.9377841395 52.7297887346 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.936295651226885 @@ 3 2 -194.952614098802997 @@ 3 3 -194.691496802285315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution : 2.0431 % ||T1||/||T2|| : 6.9243 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 | | 0.988400 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031795 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047562 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054353 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.060724 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031800 | | 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.029240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3287 % Double Excitation Contribution : 1.6713 % ||T1||/||T2|| : 7.6704 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 | | 0.981589 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.031049 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.040006 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.031185 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.032392 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032720 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.035359 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1961 % Double Excitation Contribution : 2.8039 % ||T1||/||T2|| : 5.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.901981 | | 5 7 | 2 1 | 15 | | -0.392790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.052424 | | 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.059770 | | 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | -0.034562 | | 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | -0.041993 | | 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.040133 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.038820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033490 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6598429112 17.9552389742 2 1.6383728129 44.5823920918 3 1.9094789064 51.9595641635 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.969438030560639 @@ 3 2 -194.990908128805899 @@ 3 3 -194.719802035314672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3327 % Double Excitation Contribution (+/-): 0.2138 % / 0.4535 % ||T1||/||T2|| : 12.2003 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 | | 0.993677 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.026709 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030008 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.5824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5012 % Double Excitation Contribution (+/-): 0.1361 % / 0.3627 % ||T1||/||T2|| : 14.1239 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 | | 0.976220 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.015153 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.016193 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.015425 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015804 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.015088 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3695 % Double Excitation Contribution (+/-): 0.1781 % / 0.4524 % ||T1||/||T2|| : 12.5544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.526425 | | 1 3 | 2 1 | 7 | | 0.200598 | | 5 7 | 2 1 | 15 | | 0.810428 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | 0.015956 | | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017587 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015880 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.271 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2723337111 34.6219614547 2 1.2856999746 34.9856759870 3 1.9165314842 52.1514745682 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.356947230684113 @@ 4 2 -195.343580967158744 @@ 4 3 -194.712749457494169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution : 1.0013 % ||T1||/||T2|| : 9.9433 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 | | 0.700957 | | 7 6 | 1 1 | 8 | | -0.700957 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008996 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.004613 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004550 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004283 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008913 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004308 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008913 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.004712 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.004712 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006040 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006040 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008996 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004308 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008913 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008913 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.006195 | | 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004564 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010201 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010201 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.004613 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.004550 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004283 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.004712 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.004712 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006040 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006040 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010201 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.006195 | | 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004564 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010201 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006201 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004137 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006201 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007111 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004137 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006201 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006201 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007111 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007111 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007111 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004653 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004494 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004494 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004653 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005772 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.016664 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009365 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.016664 | | 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004509 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004653 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.007472 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.004938 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.009745 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004423 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.006064 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005772 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008369 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004494 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005772 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004653 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.006064 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008369 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004494 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005772 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.016664 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.007472 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009365 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.016664 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.009745 | | 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004423 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.004938 | | 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004509 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006572 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004542 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.004542 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006520 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006520 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006572 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004352 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.004542 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006520 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004542 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006520 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004352 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006159 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006159 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006159 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006159 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005219 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012107 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.004850 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.008675 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011944 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.011290 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007237 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008377 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013818 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.008350 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013636 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.008350 | | 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.004148 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013818 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.004850 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013636 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007237 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008377 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013818 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.008675 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011944 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005219 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.011290 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012107 | | 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.004148 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013818 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005557 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005508 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009763 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011088 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010089 | | 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004543 | | 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004182 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007993 | | 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004182 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008628 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005557 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004669 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005508 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009868 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004422 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008628 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007993 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011088 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010089 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009763 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009868 | | 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004543 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004669 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004422 | | 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004182 | | 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.004003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9482 % Double Excitation Contribution : 1.0518 % ||T1||/||T2|| : 9.6994 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 | | 0.701797 | | 7 6 | 1 1 | 8 | | 0.701797 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021316 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1451 % Double Excitation Contribution : 2.8549 % ||T1||/||T2|| : 5.8333 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 | | -0.695838 | | 3 2 | 1 1 | 3 | | -0.695838 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 2 1 2 | 3 7 | 430 | 0.035943 | | 7 2 6 2 | 2 1 1 1 | 9 11 | 480 | 0.035943 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.038921 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.038921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033793 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2327460170 33.5447255011 2 1.2731689419 34.6446892412 3 1.8910132023 51.4570867927 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.396534924766399 @@ 4 2 -195.356111999873804 @@ 4 3 -194.738267739481358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6747 % Double Excitation Contribution (+/-): 0.1018 % / 0.2235 % ||T1||/||T2|| : 17.5058 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 | | 0.700947 | | 7 6 | 1 1 | 8 | | 0.700947 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004456 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.002732 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004605 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003076 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004405 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005267 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003053 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004304 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002350 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002896 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003028 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004456 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005267 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003053 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004304 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003076 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004405 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.003414 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003127 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002850 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003410 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002631 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005034 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002732 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004605 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002350 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003028 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002896 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002631 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005034 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003414 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003127 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002850 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003410 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002599 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003075 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003075 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003539 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003098 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003539 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005560 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005300 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005560 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005300 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008590 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004545 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006081 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005980 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002313 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008390 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003428 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002440 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004805 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.002986 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003787 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002953 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004137 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002868 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002313 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.002986 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003787 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002953 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004137 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002868 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005980 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008390 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003428 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004545 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008590 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006081 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004805 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002440 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003263 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003211 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003263 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003211 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003047 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002795 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003047 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002565 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005898 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002363 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004010 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005762 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006058 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005480 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002416 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003518 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002652 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004086 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005186 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004813 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006985 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004813 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006783 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002363 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006985 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002416 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003518 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002652 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004086 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006783 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004010 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005762 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002565 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006058 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005480 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005898 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005186 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002599 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002554 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004449 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003751 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005217 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005499 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004374 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003615 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002540 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003988 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002599 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002295 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002554 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004248 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003988 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004374 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003615 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005217 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005499 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004449 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004248 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002295 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003751 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.002281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6372 % Double Excitation Contribution (+/-): 0.1106 % / 0.2522 % ||T1||/||T2|| : 16.5726 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 | | 0.703305 | | 7 6 | 1 1 | 8 | | -0.703305 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004525 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.002887 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005009 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003099 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004379 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005440 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003099 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004379 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002916 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002916 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004525 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005440 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.003099 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004379 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.003099 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004379 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003990 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003497 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003173 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.002899 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003454 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003454 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002887 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.005009 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002916 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002916 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003454 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003497 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003173 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002899 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003454 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.004152 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002763 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002737 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002763 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002737 | | 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.003501 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002977 | | 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.003501 | | 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | -0.003067 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005546 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.002772 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005679 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002772 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005546 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005679 | | 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002896 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011025 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.004882 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006289 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.005701 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.008826 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.003566 | | 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002450 | | 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.002691 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004890 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003043 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003845 | | 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002896 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003001 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004200 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002896 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003043 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003845 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003001 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004200 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002896 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005701 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008826 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003566 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004882 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011025 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006289 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004890 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002450 | | 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002691 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003309 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003309 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.002764 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002619 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006079 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002435 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003368 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005632 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.006258 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.005670 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002513 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003635 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002739 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004207 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005341 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.005178 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007215 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.005178 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008537 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.002435 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007215 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.002513 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003635 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002739 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004207 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008537 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.003368 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005632 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002619 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006258 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005670 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006079 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005341 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.002796 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002773 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.004094 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004544 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005895 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005903 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004733 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.004027 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | -0.002644 | | 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | 0.002577 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004343 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002796 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002773 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004651 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.004343 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004733 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.004027 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005895 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005903 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004094 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004651 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004544 | | 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002577 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199637 Printed all double excitations greater than 0.002409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 51.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.2409 % / 0.6589 % ||T1||/||T2|| : 10.4945 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 | | -0.699748 | | 3 2 | 1 1 | 3 | | -0.699748 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.004893 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.006228 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004073 | | 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003974 | | 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | -0.004032 | | 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | 0.003886 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.012487 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | -0.006228 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | -0.004893 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004093 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005802 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004093 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004267 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004267 | | 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | -0.003886 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004073 | | 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003974 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.012487 | | 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | -0.004032 | | 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | -0.010164 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.017952 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | 0.005447 | | 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | -0.006194 | | 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.006546 | | 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | -0.004598 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | -0.009201 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.015415 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.015252 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005867 | | 7 1 6 1 | 1 1 1 2 | 8 6 | (+) 424 | 0.004862 | | 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | -0.007807 | | 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | -0.004598 | | 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | -0.009201 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | 0.005447 | | 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | -0.006194 | | 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.006546 | | 6 1 7 1 | 1 1 1 2 | 10 6 | (-) 426 | 0.004325 | | 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | -0.010164 | | 4 2 1 2 | 1 1 1 1 | 1 11 | (+) 472 | 0.004862 | | 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | -0.007807 | | 3 2 2 2 | 1 1 1 1 | 3 11 | (-) 474 | 0.004325 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.015415 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.015252 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.017952 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005867 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005265 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.012082 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.012082 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005265 | | 1 2 7 5 | 2 1 1 1 | 16 12 | (-) 850 | -0.003836 | | 3 1 5 6 | 1 4 1 1 | 12 17 | (-) 941 | -0.003836 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.004328 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005906 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004910 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004633 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005106 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005419 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.004724 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005419 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.004724 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005906 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004910 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004633 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.004328 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005106 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004518 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.005974 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.006538 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015898 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.013081 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.009780 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.010914 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.013047 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.006815 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.011068 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.013279 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004518 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.011020 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.005974 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.006538 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.016243 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.012705 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.006815 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.011020 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.011068 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.013279 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.013081 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.010914 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.013047 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.016243 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015898 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.012705 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.009780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.003794 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8579185088 23.3451501634 2 0.9325998882 25.3773338713 3 1.4864461872 40.4482583077 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.771362432950980 @@ 5 2 -195.696681053562372 @@ 5 3 -195.142834754523932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8711 % Double Excitation Contribution : 1.1289 % ||T1||/||T2|| : 9.3585 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 | | 0.702678 | | 3 7 | 1 1 | 24 | | -0.702678 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.022819 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.024366 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.022939 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.024366 | | 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | 0.022819 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.022939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7706 % Double Excitation Contribution : 1.2294 % ||T1||/||T2|| : 8.9634 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 | | 0.699689 | | 3 7 | 1 1 | 24 | | 0.699689 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.025048 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.022822 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.025048 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.022822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4297 % Double Excitation Contribution : 2.5703 % ||T1||/||T2|| : 6.1568 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 | | 0.967496 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.037783 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.048561 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.032583 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.055160 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.055160 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.038874 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.033953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032064 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7835651926 21.3218935103 2 0.8268637243 22.5001064911 3 1.4235285968 38.7361835801 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.845715749102652 @@ 5 2 -195.802417217440308 @@ 5 3 -195.205752344984489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6733 % Double Excitation Contribution (+/-): 0.1037 % / 0.2230 % ||T1||/||T2|| : 17.4673 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 | | 0.701847 | | 3 7 | 1 1 | 24 | | 0.701847 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013020 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6340 % Double Excitation Contribution (+/-): 0.1101 % / 0.2559 % ||T1||/||T2|| : 16.4994 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 | | -0.704782 | | 3 7 | 1 1 | 24 | | 0.704782 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013426 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2493 % Double Excitation Contribution (+/-): 0.2735 % / 0.4773 % ||T1||/||T2|| : 11.4979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.261164 | | 5 1 | 1 2 | 7 | | 0.950579 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024290 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.026132 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024290 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.026132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8658636390 23.5613481556 2 1.2181628723 33.1478979472 3 1.7607714344 47.9130280078 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.763417302686520 @@ 6 2 -195.411118069483052 @@ 6 3 -194.868509507321335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4142 % Double Excitation Contribution : 1.5858 % ||T1||/||T2|| : 7.8779 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 | | 0.988121 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.028095 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.051735 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.042933 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.027282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5864 % Double Excitation Contribution : 1.4136 % ||T1||/||T2|| : 8.3512 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 | | 0.987327 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.032907 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.026320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0708 % Double Excitation Contribution : 2.9292 % ||T1||/||T2|| : 5.7567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.802496 | | 5 2 | 1 1 | 5 | | 0.545203 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.034618 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.058047 | | 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | -0.044261 | | 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | -0.037736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034230 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8550210727 23.2663069161 2 1.1664364096 31.7403492984 3 1.7299542861 47.0744507461 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.774259869064224 @@ 6 2 -195.462844532125928 @@ 6 3 -194.899326655587714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5222 % Double Excitation Contribution (+/-): 0.1349 % / 0.3428 % ||T1||/||T2|| : 14.4329 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 | | 0.994696 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.014056 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.023500 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018701 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.021519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5454 % Double Excitation Contribution (+/-): 0.1494 % / 0.3051 % ||T1||/||T2|| : 14.7982 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 | | 0.985458 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.015560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.1956 % / 0.5534 % ||T1||/||T2|| : 11.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | 0.817009 | | 5 2 | 1 1 | 5 | | 0.503834 | | 6 1 | 1 2 | 3 | | 0.225058 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | 0.018153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017309 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8658636390 23.5613481556 2 1.2181628723 33.1478979472 3 1.7607714344 47.9130280078 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.763417302686520 @@ 7 2 -195.411118069483052 @@ 7 3 -194.868509507321335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4142 % Double Excitation Contribution : 1.5858 % ||T1||/||T2|| : 7.8779 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 | | 0.988121 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.027282 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.028095 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.042933 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.051735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5864 % Double Excitation Contribution : 1.4136 % ||T1||/||T2|| : 8.3512 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 | | 0.987327 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.026320 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.032907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0708 % Double Excitation Contribution : 2.9292 % ||T1||/||T2|| : 5.7567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.802496 | | 5 3 | 1 1 | 6 | | 0.545203 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | 0.034618 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.058047 | | 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | -0.037736 | | 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | -0.044261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034230 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8550210727 23.2663069161 2 1.1664364096 31.7403492984 3 1.7299542861 47.0744507461 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.774259869064224 @@ 7 2 -195.462844532125928 @@ 7 3 -194.899326655587714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5222 % Double Excitation Contribution (+/-): 0.1349 % / 0.3428 % ||T1||/||T2|| : 14.4329 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 | | 0.994696 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018701 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.014056 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.021519 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.023500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5454 % Double Excitation Contribution (+/-): 0.1494 % / 0.3051 % ||T1||/||T2|| : 14.7982 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 | | 0.985458 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.015560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2510 % Double Excitation Contribution (+/-): 0.1956 % / 0.5534 % ||T1||/||T2|| : 11.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | 0.817009 | | 5 3 | 1 1 | 6 | | 0.503834 | | 7 1 | 1 2 | 3 | | 0.225058 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | 0.018153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017309 ******************************************************************************* -------------------------- 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.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8579185820 23.3451521563 2 0.8597968732 23.3962630604 3 2.3423942251 63.7397892291 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.771362359714573 @@ 8 2 -195.769484068490357 @@ 8 3 -194.286886716684990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8711 % Double Excitation Contribution : 1.1289 % ||T1||/||T2|| : 9.3585 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 | | 0.702661 | | 3 6 | 1 1 | 8 | | 0.702694 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.024718 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.024717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8850 % Double Excitation Contribution : 1.1150 % ||T1||/||T2|| : 9.4174 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 | | -0.702598 | | 3 6 | 1 1 | 8 | | 0.702620 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.024652 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 63.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4099 % Double Excitation Contribution : 2.5901 % ||T1||/||T2|| : 6.1325 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 | | 0.698251 | | 7 2 | 1 1 | 3 | | -0.696412 | +-----------------------------------------------------------------------------+ | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.035567 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.035662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032188 ******************************************************************************* -------------------------- 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.547 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8268637806 22.5001080245 2 0.8618425725 23.4519293677 3 2.3124355154 62.9245712698 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.802417161089068 @@ 8 2 -195.767438369276647 @@ 8 3 -194.316845426353524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6340 % Double Excitation Contribution (+/-): 0.1100 % / 0.2559 % ||T1||/||T2|| : 16.4994 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 | | 0.704782 | | 3 6 | 1 1 | 8 | | 0.704782 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.002474 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.002474 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004278 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002536 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | -0.002536 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003700 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.003700 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.002504 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.002504 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004278 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005773 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.005773 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.003808 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.003654 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.003808 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.003654 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.002634 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.002634 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007804 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006224 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003940 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003775 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004470 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005254 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006224 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.007804 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004470 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003775 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006169 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006169 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003340 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003254 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003340 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003254 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.003882 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.003051 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004688 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004843 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.003051 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.003882 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.002664 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.002664 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010137 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007059 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005691 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005867 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005423 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007059 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005691 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005867 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004843 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004123 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004123 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.002596 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006345 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002815 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004513 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004438 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005504 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.003089 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004396 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003049 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004667 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.003096 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005525 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003471 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003893 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003299 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.002469 | | 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002501 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003010 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003560 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002843 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003620 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.003026 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002924 | | 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002595 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003038 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005185 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.003573 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.002596 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.006345 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002815 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004513 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005504 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003089 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004396 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004438 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003096 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005525 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003471 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003893 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003049 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004667 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003299 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003010 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002469 | | 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | 0.002501 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.002843 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002924 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003620 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003560 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | 0.003026 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003038 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.003573 | | 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | -0.002595 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005254 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003940 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003118 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011822 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003118 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006171 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005423 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010137 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.010003 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002548 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006059 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004688 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005259 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002967 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003549 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002610 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006933 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002847 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.002548 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002967 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003549 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002610 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006933 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002847 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.010003 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006059 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006171 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011822 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.002420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6086 % Double Excitation Contribution (+/-): 0.1185 % / 0.2729 % ||T1||/||T2|| : 15.9520 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 | | -0.705181 | | 3 6 | 1 1 | 8 | | 0.705181 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.002513 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.002513 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004340 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002624 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002624 | | 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003761 | | 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003761 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.002583 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.002583 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004340 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005870 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.005870 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.003955 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.003786 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.003955 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.003786 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.002669 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.002669 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007977 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006339 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003980 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003863 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004625 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005410 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006339 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007977 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004625 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003863 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006268 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006268 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003465 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003400 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003465 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003400 | | 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.002563 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.004837 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.003880 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005357 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005099 | | 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.002563 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.003880 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.004837 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.002865 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.002865 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010425 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007169 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006009 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006164 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005520 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007169 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006009 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006164 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005099 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004280 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004280 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.002639 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006453 | | 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002854 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.004542 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004432 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005603 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003114 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004432 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003918 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003141 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005574 | | 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003502 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003918 | | 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003322 | | 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002521 | | 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002521 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003589 | | 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002848 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003589 | | 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.002958 | | 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002958 | | 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002609 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002659 | | 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.003598 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.003057 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | -0.006136 | | 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.004664 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.002609 | | 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.002639 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.006453 | | 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | 0.002854 | | 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003169 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004542 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005603 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003114 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004432 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004432 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003141 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005574 | | 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003502 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003918 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003918 | | 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003322 | | 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | -0.002521 | | 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | -0.002521 | | 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.002848 | | 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002958 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003589 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003589 | | 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002958 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002659 | | 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.004664 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.002609 | | 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | 0.002609 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005410 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003980 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.003114 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012062 | | 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003114 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007096 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005520 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010425 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.010535 | | 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002563 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006139 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005357 | | 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005331 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.003006 | | 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003581 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002640 | | 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007012 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002865 | | 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002563 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | 0.003006 | | 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003581 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | -0.002640 | | 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007012 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.002865 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.010535 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006139 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.007096 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012062 | | 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.002503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 62.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1498 % Double Excitation Contribution (+/-): 0.2345 % / 0.6157 % ||T1||/||T2|| : 10.7993 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 | | -0.702810 | | 7 2 | 1 1 | 3 | | -0.702810 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004360 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.004360 | | 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.006309 | | 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | -0.006309 | | 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.005744 | | 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005744 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006645 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005286 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.005286 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.011934 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.010527 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.011934 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.010527 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006645 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.006588 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.007253 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.014158 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.011217 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.013043 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.007253 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.006588 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.011217 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.014158 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.005078 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.005078 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.010535 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.012772 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.010535 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.012772 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.009479 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.010338 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.014303 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.017431 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.017431 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.013714 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.014303 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005947 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005244 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006650 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005667 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005947 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005244 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006650 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.010338 | | 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.012224 | | 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.012224 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 277 | -0.003745 | | 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | 0.006130 | | 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | 0.005008 | | 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | 0.003929 | | 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | -0.004027 | | 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | 0.003975 | | 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | -0.004858 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006054 | | 5 1 2 3 | 4 2 1 1 | 8 7 | (-) 397 | 0.003842 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005580 | | 8 5 3 7 | 1 3 1 1 | 11 16 | (-) 571 | 0.003796 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 638 | -0.003745 | | 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | -0.005008 | | 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | 0.006130 | | 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | -0.004027 | | 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | -0.003975 | | 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | 0.003929 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.006054 | | 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | -0.004858 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004059 | | 5 1 3 2 | 2 4 1 1 | 7 8 | (-) 776 | -0.003842 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005580 | | 5 5 3 6 | 6 5 1 1 | 11 17 | (-) 951 | -0.003796 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | -0.010060 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.014125 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | 0.004811 | | 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.007310 | | 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | 0.003894 | | 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | -0.008106 | | 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.010618 | | 6 1 3 1 | 2 2 1 2 | 6 7 | (+) 1069 | 0.004001 | | 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | -0.007448 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.013043 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | -0.008106 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | 0.004811 | | 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.007310 | | 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | 0.003894 | | 2 1 7 1 | 1 1 1 2 | 10 6 | (-) 1062 | 0.003986 | | 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | -0.010060 | | 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | -0.007448 | | 7 2 2 2 | 1 1 1 1 | 3 11 | (-) 1110 | 0.003986 | | 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.010618 | | 3 2 6 2 | 1 1 1 1 | 8 11 | (+) 1115 | 0.004001 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.014125 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005667 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.013714 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.009479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.003688 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 : -196.6292809417362832 Iter. 1: Coupled cluster CCSD energy : -196.6327172852649596 Iter. 2: Coupled cluster CCSD energy : -196.6357120045030058 Iter. 3: Coupled cluster CCSD energy : -196.6357251624338289 Iter. 4: Coupled cluster CCSD energy : -196.6357361594402278 Iter. 5: Coupled cluster CCSD energy : -196.6357349600077100 Iter. 6: Coupled cluster CCSD energy : -196.6357341009757533 Iter. 7: Coupled cluster CCSD energy : -196.6357340901876398 Iter. 8: Coupled cluster CCSD energy : -196.6357340751954439 Iter. 9: Coupled cluster CCSD energy : -196.6357340741851658 CCSD energy converged to within 0.10D-07 is -196.635734074185 Final 2-norm of the CC vector function: 6.13166500D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6292809417 Total CCSD energy: -196.6357340742 +--------------------------------------------+ ! 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 1.2828897056 34.9092046769 2 1.4405279487 39.1987594768 3 1.6167709819 43.9945763670 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.352844368628070 @@ 1 2 -195.195206125500988 @@ 1 3 -195.018963092320888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8429 % Double Excitation Contribution : 1.1571 % ||T1||/||T2|| : 9.2425 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 | | -0.701166 | | 7 7 | 1 1 | 23 | | 0.701166 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.023909 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.023909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8026 % Double Excitation Contribution : 2.1974 % ||T1||/||T2|| : 6.6714 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 | | -0.262650 | | 5 5 | 1 1 | 15 | | -0.429204 | | 6 6 | 1 1 | 21 | | 0.586750 | | 7 7 | 1 1 | 23 | | 0.586750 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.035301 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.035301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3457 % Double Excitation Contribution : 7.6543 % ||T1||/||T2|| : 3.4734 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 | | -0.221522 | | 3 3 | 1 1 | 13 | | -0.221522 | | 5 5 | 1 1 | 15 | | 0.789627 | | 6 6 | 1 1 | 21 | | 0.289992 | | 7 7 | 1 1 | 23 | | 0.289992 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.056091 | | 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.056091 | | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.135510 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.135510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.192193 Printed all double excitations greater than 0.055333 -------------------------- 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 1.1680837899 31.7851767960 2 1.2301825573 33.4749702153 3 1.4989636462 40.7888756943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.467650284299822 @@ 1 2 -195.405551516876642 @@ 1 3 -195.136770427955810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7196 % Double Excitation Contribution (+/-): 0.1156 % / 0.1649 % ||T1||/||T2|| : 18.8576 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 | | 0.681121 | | 7 7 | 1 1 | 23 | | 0.681121 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.199719 Printed all double excitations greater than 0.010591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6300 % Double Excitation Contribution (+/-): 0.0952 % / 0.2748 % ||T1||/||T2|| : 16.4100 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 | | 0.700456 | | 7 7 | 1 1 | 23 | | -0.700456 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.012165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1625 % Double Excitation Contribution (+/-): 0.2023 % / 0.6352 % ||T1||/||T2|| : 10.8812 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 | | 0.479871 | | 5 5 | 1 1 | 15 | | 0.839610 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.024540 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018303 ******************************************************************************* -------------------------- 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 0.6948195078 18.9070005839 2 1.6701663862 45.4475392292 3 1.8564274300 50.5159600549 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.940914566363830 @@ 2 2 -194.965567687995332 @@ 2 3 -194.779306644210891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6824 % Double Excitation Contribution : 2.3176 % ||T1||/||T2|| : 6.4921 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 | | 0.986903 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.033708 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.066634 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.052425 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031813 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.055030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197669 Printed all double excitations greater than 0.030448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution : 2.3763 % ||T1||/||T2|| : 6.4095 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 | | 0.977161 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.031637 | | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.035069 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.049063 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.034040 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.034531 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035043 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.041297 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.035389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5071 % Double Excitation Contribution : 96.4929 % ||T1||/||T2|| : 0.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.184343 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.673840 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.652374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.037455 Printed all double excitations greater than 0.196462 ******************************************************************************* -------------------------- 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 0.6616907064 18.0055200387 2 1.6322069145 44.4146094616 3 1.8223209637 49.5878758983 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.974043367834525 @@ 2 2 -195.003527159648144 @@ 2 3 -194.813413110441132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1745 % / 0.5003 % ||T1||/||T2|| : 12.1323 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 | | 0.993496 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.016586 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.031941 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022372 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.026645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3583 % Double Excitation Contribution (+/-): 0.1191 % / 0.5226 % ||T1||/||T2|| : 12.4436 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 | | 0.974546 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018652 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.017237 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.017841 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017259 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.016785 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1055 % Double Excitation Contribution (+/-): 20.4873 % / 56.4072 % ||T1||/||T2|| : 0.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.467135 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.572816 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.439723 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.224377 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.386282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.096136 Printed all double excitations greater than 0.175379 ******************************************************************************* -------------------------- 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 0.6948195078 18.9070005839 2 1.6701663862 45.4475392292 3 1.8564274300 50.5159600549 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.940914566363830 @@ 3 2 -194.965567687995332 @@ 3 3 -194.779306644210891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6824 % Double Excitation Contribution : 2.3176 % ||T1||/||T2|| : 6.4921 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 | | 0.986903 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031813 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.055030 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.052425 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.066634 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.033708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197669 Printed all double excitations greater than 0.030448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution : 2.3763 % ||T1||/||T2|| : 6.4095 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 | | 0.977161 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.031637 | | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.034040 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.049063 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.035069 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.034531 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035389 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.041297 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5071 % Double Excitation Contribution : 96.4929 % ||T1||/||T2|| : 0.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.184343 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.673840 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.652374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.037455 Printed all double excitations greater than 0.196462 ******************************************************************************* -------------------------- 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 0.6616907064 18.0055200387 2 1.6322069145 44.4146094616 3 1.8223209637 49.5878758983 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.974043367834525 @@ 3 2 -195.003527159648115 @@ 3 3 -194.813413110441132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3252 % Double Excitation Contribution (+/-): 0.1745 % / 0.5003 % ||T1||/||T2|| : 12.1323 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 | | 0.993496 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.026645 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.031941 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.016586 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3583 % Double Excitation Contribution (+/-): 0.1191 % / 0.5226 % ||T1||/||T2|| : 12.4436 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 | | 0.974546 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.017237 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.018652 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017841 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017352 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.016785 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1055 % Double Excitation Contribution (+/-): 20.4873 % / 56.4072 % ||T1||/||T2|| : 0.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.467135 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.224377 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.572816 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.439723 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.386282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.096136 Printed all double excitations greater than 0.175379 ******************************************************************************* -------------------------- 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 1.2697654542 34.5520756302 2 1.2828898019 34.9092072972 3 1.7063819256 46.4330141858 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.365968620006129 @@ 4 2 -195.352844272334266 @@ 4 3 -194.929352148608700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7396 % Double Excitation Contribution : 1.2604 % ||T1||/||T2|| : 8.8511 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 | | 0.699739 | | 7 6 | 1 1 | 8 | | -0.699739 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010027 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.007456 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005230 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004574 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009544 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004826 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009544 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005294 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005294 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006704 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006704 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010027 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004826 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009544 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009544 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.009675 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011442 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011442 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.007456 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005230 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004574 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005294 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005294 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006704 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006704 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011442 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009675 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011442 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007116 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004689 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007116 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008039 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004689 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007116 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007116 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008039 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008039 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008039 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005917 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006180 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006180 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005937 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005917 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005937 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007436 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.020972 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.012262 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.020972 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005917 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.009092 | | 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.004521 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012716 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007338 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007436 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009943 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006180 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007436 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005917 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007338 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.009943 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006180 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007436 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.020972 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.009092 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.012262 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.020972 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012716 | | 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.004521 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004753 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004753 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007756 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005540 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005540 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004495 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008097 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008097 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007756 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005434 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005540 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008097 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004495 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005540 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008097 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005434 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008594 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008594 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008594 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008594 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005194 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012359 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.004928 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.009916 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011627 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010702 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007369 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008695 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013828 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010549 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013750 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010549 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013828 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.004928 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013750 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007369 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008695 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013828 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.009916 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011627 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005194 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010702 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012359 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013828 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005647 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005462 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007534 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011557 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.006901 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004673 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005949 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.007881 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005647 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004932 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005462 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009564 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004610 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.007881 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005949 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011557 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.006901 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007534 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009564 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004673 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004932 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.004491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6422 % Double Excitation Contribution : 1.3578 % ||T1||/||T2|| : 8.5234 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 | | 0.700454 | | 7 6 | 1 1 | 8 | | 0.700454 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028224 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0089 % Double Excitation Contribution : 99.9911 % ||T1||/||T2|| : 0.0094 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 | | -0.002525 | | 3 2 | 1 1 | 3 | | -0.002525 | | 6 7 | 1 1 | 10 | | -0.006148 | | 7 6 | 1 1 | 8 | | -0.006148 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.920733 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.325637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 ******************************************************************************* -------------------------- 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 1.2301819757 33.4749543881 2 1.2696678196 34.5494188577 3 1.7953455818 48.8538384152 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.405552098514477 @@ 4 2 -195.366066254603282 @@ 4 3 -194.840388492416736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6300 % Double Excitation Contribution (+/-): 0.0952 % / 0.2748 % ||T1||/||T2|| : 16.4099 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 | | 0.700455 | | 7 6 | 1 1 | 8 | | 0.700455 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004883 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.002713 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002522 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002719 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004393 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002929 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004775 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004873 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002954 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004529 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002468 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002639 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003121 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003383 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004883 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004873 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002954 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004529 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002929 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004775 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004260 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003522 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003493 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003645 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002547 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005680 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002713 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002522 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002719 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004393 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002639 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002468 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003383 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003121 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002547 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005680 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004260 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003522 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003493 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003645 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002612 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003519 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003519 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003992 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003035 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003992 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005354 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004889 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005354 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004889 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011331 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005907 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005944 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005889 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002951 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007899 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004016 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006632 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003791 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003670 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002882 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005173 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003092 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003719 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002951 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003791 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003670 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002882 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005173 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003092 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003719 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005889 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007899 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004016 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005907 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011331 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005944 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006632 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003808 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002743 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002569 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004050 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003808 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002781 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002743 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004050 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002569 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002781 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004231 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003410 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004231 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002684 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006182 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002460 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004411 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005610 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005671 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005328 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003589 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004296 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004615 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006184 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007184 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006184 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006828 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002460 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007184 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003589 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004296 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006828 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004411 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005610 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002684 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005671 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005328 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006182 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004615 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002698 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002497 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003381 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003967 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005477 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005020 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002510 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004510 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002672 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003428 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002698 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002553 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002497 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004113 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003428 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004510 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005477 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005020 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003381 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004113 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002510 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002553 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003967 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.002433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5688 % Double Excitation Contribution (+/-): 0.1041 % / 0.3271 % ||T1||/||T2|| : 15.1959 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 | | 0.702738 | | 7 6 | 1 1 | 8 | | -0.702738 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015026 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3530 % Double Excitation Contribution (+/-): 0.0244 % / 94.6226 % ||T1||/||T2|| : 0.2378 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 | | 0.162730 | | 3 2 | 1 1 | 3 | | 0.162730 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.460335 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.496658 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.460335 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.496658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.046273 Printed all double excitations greater than 0.194573 ******************************************************************************* -------------------------- 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 0.8553615251 23.2755710978 2 0.9293266728 25.2882651504 3 1.4885852944 40.5064663755 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.780372549088270 @@ 5 2 -195.706407401374349 @@ 5 3 -195.147148779773516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5336 % Double Excitation Contribution : 1.4664 % ||T1||/||T2|| : 8.1972 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 | | 0.701430 | | 3 7 | 1 1 | 24 | | -0.701430 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.030956 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033029 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.030956 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4393 % Double Excitation Contribution : 1.5607 % ||T1||/||T2|| : 7.9418 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 | | 0.698453 | | 3 7 | 1 1 | 24 | | 0.698453 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.030686 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.031490 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.030686 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.031490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0614 % Double Excitation Contribution : 2.9386 % ||T1||/||T2|| : 5.7472 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 | | 0.963221 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.043130 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.050858 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.036957 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.052680 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.052680 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041840 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.038410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034284 ******************************************************************************* -------------------------- 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 0.7806412789 21.2423297712 2 0.8246602774 22.4401476506 3 1.4235402239 38.7364999704 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.855092795252176 @@ 5 2 -195.811073796801224 @@ 5 3 -195.212193850303436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6325 % Double Excitation Contribution (+/-): 0.0996 % / 0.2679 % ||T1||/||T2|| : 16.4644 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 | | 0.701668 | | 3 7 | 1 1 | 24 | | 0.701668 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015116 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5849 % Double Excitation Contribution (+/-): 0.0969 % / 0.3182 % ||T1||/||T2|| : 15.4896 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 | | -0.704551 | | 3 7 | 1 1 | 24 | | 0.704551 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015440 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.012885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2027 % Double Excitation Contribution (+/-): 0.2370 % / 0.5603 % ||T1||/||T2|| : 11.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.273402 | | 5 1 | 1 2 | 7 | | 0.946529 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022186 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.026221 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022186 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.026221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017858 ******************************************************************************* -------------------------- 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 0.8617953792 23.4506451725 2 1.2157692202 33.0827633614 3 1.6848008953 45.8457644804 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.773938695031575 @@ 6 2 -195.419964853989057 @@ 6 3 -194.950933178845503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8634 % Double Excitation Contribution : 2.1366 % ||T1||/||T2|| : 6.7677 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 | | 0.985211 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.030342 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.032846 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.032325 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.064072 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.045565 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.030310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1883 % Double Excitation Contribution : 1.8117 % ||T1||/||T2|| : 7.3617 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 | | 0.985146 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039997 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.027068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8260 % Double Excitation Contribution : 82.1740 % ||T1||/||T2|| : 0.4658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | -0.246602 | | 5 2 | 1 1 | 5 | | -0.336751 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.703956 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.184258 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.496967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.084442 Printed all double excitations greater than 0.181300 ******************************************************************************* -------------------------- 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 0.8520499851 23.1854595117 2 1.1638779699 31.6707306134 3 1.6646117599 45.2963901583 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.783684089046176 @@ 6 2 -195.471856104251003 @@ 6 3 -194.971122314314073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4452 % Double Excitation Contribution (+/-): 0.1175 % / 0.4373 % ||T1||/||T2|| : 13.3882 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 | | 0.994201 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017812 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.026694 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.016569 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.023525 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.015769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4487 % Double Excitation Contribution (+/-): 0.1489 % / 0.4024 % ||T1||/||T2|| : 13.4314 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 | | 0.984852 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2696 % Double Excitation Contribution (+/-): 8.6281 % / 68.1023 % ||T1||/||T2|| : 0.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | -0.346889 | | 5 2 | 1 1 | 5 | | 0.327484 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.556119 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.287407 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.584447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.096477 Printed all double excitations greater than 0.175192 ******************************************************************************* -------------------------- 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 0.8617953792 23.4506451725 2 1.2157692202 33.0827633614 3 1.6848008953 45.8457644804 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.773938695031575 @@ 7 2 -195.419964853989086 @@ 7 3 -194.950933178845531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8634 % Double Excitation Contribution : 2.1366 % ||T1||/||T2|| : 6.7677 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 | | 0.985211 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.032846 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.030342 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.030310 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.032325 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.045565 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.064072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1883 % Double Excitation Contribution : 1.8117 % ||T1||/||T2|| : 7.3617 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 | | 0.985146 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.027068 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.026920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8260 % Double Excitation Contribution : 82.1740 % ||T1||/||T2|| : 0.4658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | -0.246602 | | 5 3 | 1 1 | 6 | | -0.336751 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.703956 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.184258 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.496967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.084442 Printed all double excitations greater than 0.181300 ******************************************************************************* -------------------------- 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 0.8520499851 23.1854595117 2 1.1638779699 31.6707306134 3 1.6646117599 45.2963901583 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.783684089046176 @@ 7 2 -195.471856104251003 @@ 7 3 -194.971122314314073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4452 % Double Excitation Contribution (+/-): 0.1175 % / 0.4373 % ||T1||/||T2|| : 13.3882 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 | | 0.994201 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.016569 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.015769 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017812 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.023525 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.026694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4487 % Double Excitation Contribution (+/-): 0.1489 % / 0.4024 % ||T1||/||T2|| : 13.4314 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 | | 0.984852 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2696 % Double Excitation Contribution (+/-): 8.6281 % / 68.1023 % ||T1||/||T2|| : 0.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | -0.346889 | | 5 3 | 1 1 | 6 | | 0.327484 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.556119 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.287407 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.584447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.096477 Printed all double excitations greater than 0.175192 ******************************************************************************* -------------------------- 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 0.8553615071 23.2755706086 2 0.8569756302 23.3194931327 3 1.7657229155 48.0477646618 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.780372567066991 @@ 8 2 -195.778758443956860 @@ 8 3 -194.870011158691597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5336 % Double Excitation Contribution : 1.4664 % ||T1||/||T2|| : 8.1972 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 | | 0.701432 | | 3 6 | 1 1 | 8 | | 0.701428 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.031920 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.031920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution : 1.4305 % ||T1||/||T2|| : 8.3011 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 | | -0.701437 | | 3 6 | 1 1 | 8 | | 0.701436 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.031702 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.031702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | 0.009145 | | 3 6 | 1 1 | 8 | | -0.009145 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.701367 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.701384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.002716 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- 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 0.8246584135 22.4400969319 2 0.8591865110 23.3796542602 3 1.7518921605 47.6714106735 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.811075660677716 @@ 8 2 -195.776547563136376 @@ 8 3 -194.883841913694710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5849 % Double Excitation Contribution (+/-): 0.0968 % / 0.3183 % ||T1||/||T2|| : 15.4886 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 | | 0.704551 | | 3 6 | 1 1 | 8 | | 0.704551 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014780 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5482 % Double Excitation Contribution (+/-): 0.1071 % / 0.3446 % ||T1||/||T2|| : 14.8443 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 | | -0.704911 | | 3 6 | 1 1 | 8 | | 0.704911 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014922 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0070 % Double Excitation Contribution (+/-): 0.0737 % / 99.9192 % ||T1||/||T2|| : 0.0084 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 | | -0.005127 | | 3 6 | 1 1 | 8 | | -0.005127 | | 6 3 | 1 1 | 5 | | -0.002899 | | 7 2 | 1 1 | 3 | | -0.002899 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.700710 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.700710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.001679 Printed all double excitations greater than 0.199993 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 : -196.6357340741851658 Iter. 1: Coupled cluster CC3 energy : -196.6391407842755541 Iter. 2: Coupled cluster CC3 energy : -196.6389979187378572 Iter. 3: Coupled cluster CC3 energy : -196.6390268796953080 Iter. 4: Coupled cluster CC3 energy : -196.6390294057565882 Iter. 5: Coupled cluster CC3 energy : -196.6390291062028552 Iter. 6: Coupled cluster CC3 energy : -196.6390291381434281 Iter. 7: Coupled cluster CC3 energy : -196.6390291431544028 CC3 energy converged to within 0.10D-07 is -196.639029143154 Final 2-norm of the CC vector function: 2.43738471D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6357340742 Total CC3 energy: -196.6390291432 +--------------------------------------------+ ! 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= 1.616771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2828750182 34.9088050134 2 1.4371612803 39.1071477709 3 1.5018143460 40.8664471817 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.356154124961762 @@ 1 2 -195.201867862819228 @@ 1 3 -195.137214797128934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7893 % Double Excitation Contribution : 1.2107 % ||T1||/||T2|| : 9.0332 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 | | -0.700926 | | 7 7 | 1 1 | 23 | | 0.700926 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024430 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9110 % Double Excitation Contribution : 4.0890 % ||T1||/||T2|| : 4.8431 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 | | -0.247163 | | 5 5 | 1 1 | 15 | | -0.421092 | | 6 6 | 1 1 | 21 | | 0.586089 | | 7 7 | 1 1 | 23 | | 0.586089 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.093427 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.093427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0045 % Double Excitation Contribution : 99.9955 % ||T1||/||T2|| : 0.0067 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 | | -0.004361 | | 7 7 | 1 1 | 23 | | 0.004361 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.655366 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.655366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 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= 1.501814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.282879 34.908906 2 1.437396 39.113538 3 1.507867 41.031152 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= 1.507867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.282879 34.908918 2 1.437391 39.113399 3 1.507559 41.022758 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= 1.507559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.282879 34.908917 2 1.437391 39.113406 3 1.507574 41.023167 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.131455442746557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7905 % Double Excitation Contribution : 1.2095 % ||T1||/||T2|| : 9.0377 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 | | -0.700930 | | 7 7 | 1 1 | 23 | | 0.700930 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024416 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1058 % Double Excitation Contribution : 3.8942 % ||T1||/||T2|| : 4.9678 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 | | -0.247981 | | 5 5 | 1 1 | 15 | | -0.420575 | | 6 6 | 1 1 | 21 | | 0.586855 | | 7 7 | 1 1 | 23 | | 0.586855 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.088859 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.088859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0052 % Double Excitation Contribution : 99.9948 % ||T1||/||T2|| : 0.0072 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 | | -0.004756 | | 7 7 | 1 1 | 23 | | 0.004756 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.654838 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.654838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 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= 1.437391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.282880 34.908953 2 1.437513 39.116709 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= 1.437513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.282880 34.908953 2 1.437513 39.116706 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.201516591051501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7912 % Double Excitation Contribution : 1.2088 % ||T1||/||T2|| : 9.0404 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 | | -0.700933 | | 7 7 | 1 1 | 23 | | 0.700933 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024403 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1987 % Double Excitation Contribution : 3.8013 % ||T1||/||T2|| : 5.0306 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 | | -0.248348 | | 5 5 | 1 1 | 15 | | -0.420350 | | 6 6 | 1 1 | 21 | | 0.587217 | | 7 7 | 1 1 | 23 | | 0.587217 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.086599 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.086599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038994 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.282880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.282886 34.909102 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.356143209930224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7927 % Double Excitation Contribution : 1.2073 % ||T1||/||T2|| : 9.0460 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 | | -0.700939 | | 7 7 | 1 1 | 23 | | 0.700939 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024382 | | 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021975 -------------------------- 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= 1.498964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1690151135 31.8105194001 2 1.2303610574 33.4798274489 3 1.5039350017 40.9241531581 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.470014029675070 @@ 1 2 -195.408668085790026 @@ 1 3 -195.135094141452100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7053 % Double Excitation Contribution (+/-): 0.1204 % / 0.1744 % ||T1||/||T2|| : 18.3929 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 | | 0.681497 | | 7 7 | 1 1 | 23 | | 0.681497 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6115 % Double Excitation Contribution (+/-): 0.1012 % / 0.2873 % ||T1||/||T2|| : 16.0118 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 | | 0.700356 | | 7 7 | 1 1 | 23 | | -0.700356 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0483 % Double Excitation Contribution (+/-): 0.2428 % / 0.7089 % ||T1||/||T2|| : 10.2019 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 | | 0.481312 | | 5 5 | 1 1 | 15 | | 0.838076 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.026585 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.026585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019511 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= 1.503935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.169017 31.810566 2 1.230362 33.479854 3 1.503945 40.924416 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.135084467435831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7053 % Double Excitation Contribution (+/-): 0.1204 % / 0.1744 % ||T1||/||T2|| : 18.3929 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 | | 0.681497 | | 7 7 | 1 1 | 23 | | 0.681497 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6115 % Double Excitation Contribution (+/-): 0.1012 % / 0.2873 % ||T1||/||T2|| : 16.0118 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 | | 0.700356 | | 7 7 | 1 1 | 23 | | -0.700356 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0483 % Double Excitation Contribution (+/-): 0.2428 % / 0.7089 % ||T1||/||T2|| : 10.2019 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 | | 0.481312 | | 5 5 | 1 1 | 15 | | 0.838076 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.026585 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.026585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019511 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= 1.230362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.168959 31.809003 2 1.230355 33.479653 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.408674493523819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7061 % Double Excitation Contribution (+/-): 0.1200 % / 0.1739 % ||T1||/||T2|| : 18.4187 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 | | 0.681476 | | 7 7 | 1 1 | 23 | | 0.681476 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6124 % Double Excitation Contribution (+/-): 0.1009 % / 0.2867 % ||T1||/||T2|| : 16.0309 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 | | 0.700360 | | 7 7 | 1 1 | 23 | | -0.700360 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012452 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.168959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.168941 31.808501 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.470088217518537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7061 % Double Excitation Contribution (+/-): 0.1200 % / 0.1739 % ||T1||/||T2|| : 18.4187 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 | | 0.681476 | | 7 7 | 1 1 | 23 | | 0.681476 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010843 ******************************************************************************* -------------------------- 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= 1.856427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7023337550 19.1114736507 2 1.6723619144 45.5072825907 3 1.7244232507 46.9239436154 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.936695388163002 @@ 2 2 -194.966667228758240 @@ 2 3 -194.914605892452755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3230 % Double Excitation Contribution : 2.6770 % ||T1||/||T2|| : 6.0295 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 | | 0.985032 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037336 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072933 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058376 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033801 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0192 % Double Excitation Contribution : 2.9808 % ||T1||/||T2|| : 5.7051 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 | | 0.973581 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037389 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050973 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036181 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035573 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035897 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042374 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036262 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5406 % Double Excitation Contribution : 99.4594 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.042532 | | 2 1 | 1 2 | 3 | | 0.057480 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.610512 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.738052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.014705 Printed all double excitations greater than 0.199459 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= 1.724423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702002 19.102442 2 1.672296 45.505492 3 1.728345 47.030652 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= 1.728345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702012 19.102723 2 1.672298 45.505557 3 1.728238 47.027750 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= 1.728238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702012 19.102716 2 1.672298 45.505555 3 1.728241 47.027829 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.910788168005325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3362 % Double Excitation Contribution : 2.6638 % ||T1||/||T2|| : 6.0449 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 | | 0.985100 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037195 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072708 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058147 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033722 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.060789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0618 % Double Excitation Contribution : 2.9382 % ||T1||/||T2|| : 5.7476 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 | | 0.973814 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037306 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050948 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036118 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035564 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035888 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042365 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036253 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.057681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5159 % Double Excitation Contribution : 99.4841 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.044209 | | 2 1 | 1 2 | 3 | | 0.053955 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.613031 | | 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.736072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.014365 Printed all double excitations greater than 0.199483 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= 1.672298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701881 19.099163 2 1.672271 45.504821 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.966757683934617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3410 % Double Excitation Contribution : 2.6590 % ||T1||/||T2|| : 6.0505 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 | | 0.985125 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037148 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072628 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058068 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033692 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.060711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0759 % Double Excitation Contribution : 2.9241 % ||T1||/||T2|| : 5.7619 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 | | 0.973890 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037275 | | 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050936 | | 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036090 | | 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035560 | | 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035883 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042360 | | 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036249 | | 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.056957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034200 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700143 19.051849 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700140 19.051776 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.938889252832013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1368 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 | | 0.985499 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036392 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071340 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056808 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033267 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032166 ******************************************************************************* -------------------------- 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= 1.822321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6695658665 18.2198140484 2 1.6344946395 44.4768616255 3 1.6970074278 46.1779211247 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.969463276611094 @@ 2 2 -195.004534503618032 @@ 2 3 -194.942021715366593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.2017 % / 0.5775 % ||T1||/||T2|| : 11.2843 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 | | 0.992886 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018473 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035106 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025116 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2313 % Double Excitation Contribution (+/-): 0.1307 % / 0.6380 % ||T1||/||T2|| : 11.3618 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 | | 0.973027 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019901 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018275 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018492 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017647 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017781 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.025824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1344 % Double Excitation Contribution (+/-): 53.3436 % / 44.5220 % ||T1||/||T2|| : 0.1477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.126160 | | 2 1 | 1 2 | 3 | | 0.069455 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.496726 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.715139 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.324861 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.253189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.029219 Printed all double excitations greater than 0.197854 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= 1.697007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669244 18.211063 2 1.634427 44.475034 3 1.700588 46.275354 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= 1.700588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669256 18.211379 2 1.634431 44.475125 3 1.700490 46.272692 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.938538936171028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2244 % Double Excitation Contribution (+/-): 0.2007 % / 0.5749 % ||T1||/||T2|| : 11.3108 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 | | 0.992906 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018405 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035000 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025010 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2383 % Double Excitation Contribution (+/-): 0.1302 % / 0.6315 % ||T1||/||T2|| : 11.4144 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 | | 0.973081 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019858 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018238 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018478 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017641 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017773 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.025034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2156 % Double Excitation Contribution (+/-): 52.4812 % / 45.3032 % ||T1||/||T2|| : 0.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.130683 | | 2 1 | 1 2 | 3 | | 0.066785 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.501979 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.709202 | | 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.321335 | | 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.261696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.029770 Printed all double excitations greater than 0.197772 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= 1.634431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669095 18.207011 2 1.634397 44.474196 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.004632470775221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2260 % Double Excitation Contribution (+/-): 0.2003 % / 0.5737 % ||T1||/||T2|| : 11.3228 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 | | 0.992916 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018377 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034954 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024966 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2393 % Double Excitation Contribution (+/-): 0.1300 % / 0.6307 % ||T1||/||T2|| : 11.4215 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 | | 0.973091 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019845 | | 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018226 | | 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018470 | | 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017636 | | 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017768 | | 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017444 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667328 18.158919 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.667328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667325 18.158825 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.971704587781090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2468 % Double Excitation Contribution (+/-): 0.1948 % / 0.5584 % ||T1||/||T2|| : 11.4791 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 | | 0.993031 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.017993 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034313 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024376 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017357 ******************************************************************************* -------------------------- 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= 1.856427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7023337550 19.1114736507 2 1.6723619144 45.5072825907 3 1.7244232507 46.9239436154 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.936695388163002 @@ 3 2 -194.966667228758268 @@ 3 3 -194.914605892452727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3230 % Double Excitation Contribution : 2.6770 % ||T1||/||T2|| : 6.0295 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 | | 0.985032 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033801 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061016 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058376 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072933 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0192 % Double Excitation Contribution : 2.9808 % ||T1||/||T2|| : 5.7051 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 | | 0.973581 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036181 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050973 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037389 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035573 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036262 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042374 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035897 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196997 Printed all double excitations greater than 0.034530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5406 % Double Excitation Contribution : 99.4594 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.042532 | | 3 1 | 1 2 | 3 | | 0.057480 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.610512 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.738052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.014705 Printed all double excitations greater than 0.199459 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= 1.724423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702002 19.102442 2 1.672296 45.505492 3 1.728345 47.030652 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= 1.728345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702012 19.102723 2 1.672298 45.505557 3 1.728238 47.027750 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= 1.728238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702012 19.102716 2 1.672298 45.505555 3 1.728241 47.027829 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.910788168005325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3362 % Double Excitation Contribution : 2.6638 % ||T1||/||T2|| : 6.0449 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 | | 0.985100 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033722 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060789 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058147 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072708 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197318 Printed all double excitations greater than 0.032642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0618 % Double Excitation Contribution : 2.9382 % ||T1||/||T2|| : 5.7476 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 | | 0.973814 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036118 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050948 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037306 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035564 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036253 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042365 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035888 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.057681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5159 % Double Excitation Contribution : 99.4841 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.044209 | | 3 1 | 1 2 | 3 | | 0.053955 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.613031 | | 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.736072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.014365 Printed all double excitations greater than 0.199483 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= 1.672298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701881 19.099163 2 1.672271 45.504821 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.966757683934617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3410 % Double Excitation Contribution : 2.6590 % ||T1||/||T2|| : 6.0505 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 | | 0.985125 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033692 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060711 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058068 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072628 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0759 % Double Excitation Contribution : 2.9241 % ||T1||/||T2|| : 5.7619 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 | | 0.973890 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036090 | | 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050936 | | 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037275 | | 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035560 | | 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036249 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042360 | | 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035883 | | 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.056957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197054 Printed all double excitations greater than 0.034200 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700143 19.051849 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.700143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.700140 19.051776 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.938889252832041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1368 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 | | 0.985499 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033267 | | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059487 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056808 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071340 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032166 ******************************************************************************* -------------------------- 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= 1.822321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6695658665 18.2198140484 2 1.6344946395 44.4768616255 3 1.6970074278 46.1779211247 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.969463276611123 @@ 3 2 -195.004534503618061 @@ 3 3 -194.942021715366565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.2017 % / 0.5775 % ||T1||/||T2|| : 11.2843 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 | | 0.992886 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029544 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035106 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018473 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2313 % Double Excitation Contribution (+/-): 0.1307 % / 0.6380 % ||T1||/||T2|| : 11.3618 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 | | 0.973027 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018275 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019901 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018492 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017781 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017647 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.025824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1344 % Double Excitation Contribution (+/-): 53.3436 % / 44.5220 % ||T1||/||T2|| : 0.1477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.126160 | | 3 1 | 1 2 | 3 | | 0.069455 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.324861 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.496726 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.715139 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.253189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.029219 Printed all double excitations greater than 0.197854 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= 1.697007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669244 18.211063 2 1.634427 44.475034 3 1.700588 46.275354 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= 1.700588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669256 18.211379 2 1.634431 44.475125 3 1.700490 46.272692 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.938538936171000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2244 % Double Excitation Contribution (+/-): 0.2007 % / 0.5749 % ||T1||/||T2|| : 11.3108 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 | | 0.992906 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029442 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035000 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018405 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2383 % Double Excitation Contribution (+/-): 0.1302 % / 0.6315 % ||T1||/||T2|| : 11.4144 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 | | 0.973081 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018238 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019858 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018478 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017773 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017641 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.025034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2156 % Double Excitation Contribution (+/-): 52.4812 % / 45.3032 % ||T1||/||T2|| : 0.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.130683 | | 3 1 | 1 2 | 3 | | 0.066785 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.321335 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.501979 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.709202 | | 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.261696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.029770 Printed all double excitations greater than 0.197772 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= 1.634431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669095 18.207011 2 1.634397 44.474196 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.004632470775221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2260 % Double Excitation Contribution (+/-): 0.2003 % / 0.5737 % ||T1||/||T2|| : 11.3228 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 | | 0.992916 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029398 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034954 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018377 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2393 % Double Excitation Contribution (+/-): 0.1300 % / 0.6307 % ||T1||/||T2|| : 11.4215 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 | | 0.973091 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018226 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019845 | | 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018470 | | 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017768 | | 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017636 | | 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017444 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667328 18.158919 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.667328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667325 18.158825 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.971704587781090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2468 % Double Excitation Contribution (+/-): 0.1948 % / 0.5584 % ||T1||/||T2|| : 11.4791 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 | | 0.993031 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028804 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034313 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.017993 | | 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017357 ******************************************************************************* -------------------------- 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= 1.706382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2698244014 34.5536796669 2 1.2828732577 34.9087571069 3 1.4967944388 40.7298485586 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.369204741709837 @@ 4 2 -195.356155885492228 @@ 4 3 -195.142234704316309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6868 % Double Excitation Contribution : 1.3132 % ||T1||/||T2|| : 8.6688 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 | | 0.699499 | | 7 6 | 1 1 | 8 | | -0.699499 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010144 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008121 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005375 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004617 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009673 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005032 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009673 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005429 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005429 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006759 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006759 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010144 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005032 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009673 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009673 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010092 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011562 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011562 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008121 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005375 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004617 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005429 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005429 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006759 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006759 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011562 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010092 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011562 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007310 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005117 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007310 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008102 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005117 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007310 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007310 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008102 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008102 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008102 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006033 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006305 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006305 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005676 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006033 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005676 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007551 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021499 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011999 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021499 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006033 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008700 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013001 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007164 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007551 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010100 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006305 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007551 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006033 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007164 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010100 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006305 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007551 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021499 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008700 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011999 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021499 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013001 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007881 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005633 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005633 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004646 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008254 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008254 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007881 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005516 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005633 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008254 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004646 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005633 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008254 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005516 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008876 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008876 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008876 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008876 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005386 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012732 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005085 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010131 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011857 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010911 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007544 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008821 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014203 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010737 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013976 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010737 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014203 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005085 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013976 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007544 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008821 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014203 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010131 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011857 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005386 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010911 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012732 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014203 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005843 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005589 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008657 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011818 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008051 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004948 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006822 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008251 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005843 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005117 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005589 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009776 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004696 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008251 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006822 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011818 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008051 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008657 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009776 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004948 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005117 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.004584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5765 % Double Excitation Contribution : 1.4235 % ||T1||/||T2|| : 8.3216 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 | | 0.700170 | | 7 6 | 1 1 | 8 | | 0.700170 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028858 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution : 99.9980 % ||T1||/||T2|| : 0.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.002860 | | 7 6 | 1 1 | 8 | | -0.002860 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.940859 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.283641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199998 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= 1.496794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269822 34.553628 2 1.282877 34.908869 3 1.508121 41.038055 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= 1.508121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269823 34.553650 2 1.282878 34.908883 3 1.507545 41.022386 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= 1.507545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269823 34.553649 2 1.282878 34.908882 3 1.507574 41.023186 Converged root to diff. -0.000029 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.131454738205690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6891 % Double Excitation Contribution : 1.3109 % ||T1||/||T2|| : 8.6766 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 | | 0.699507 | | 7 6 | 1 1 | 8 | | -0.699507 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010142 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008081 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005372 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004616 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009670 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005023 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009670 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005426 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005426 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006758 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006758 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010142 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005023 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009670 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009670 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010077 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011559 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011559 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008081 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005372 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004616 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005426 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005426 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006758 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006758 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011559 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010077 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011559 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007305 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005099 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007305 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008100 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005099 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007305 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007305 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008100 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008100 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008100 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006030 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006302 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006302 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005687 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006030 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005687 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007548 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021461 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011995 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021461 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006030 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012980 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007159 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007548 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010088 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006302 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007548 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006030 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007159 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010088 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006302 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007548 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021461 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011995 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021461 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012980 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007878 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005631 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005631 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004642 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008250 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008250 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007878 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005514 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005631 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008250 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004642 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005631 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008250 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005514 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008870 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008870 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008870 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008870 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005375 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012719 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005080 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010120 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011853 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010906 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007542 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008820 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010728 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013972 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010728 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005080 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013972 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007542 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008820 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010120 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011853 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005375 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010906 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012719 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005837 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005587 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008618 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011812 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008010 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004938 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006791 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008241 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005837 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005112 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005587 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009771 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004695 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008241 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006791 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011812 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008010 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008618 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009771 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004938 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005112 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.004580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5795 % Double Excitation Contribution : 1.4205 % ||T1||/||T2|| : 8.3305 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 | | 0.700181 | | 7 6 | 1 1 | 8 | | 0.700181 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028820 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0027 % Double Excitation Contribution : 99.9973 % ||T1||/||T2|| : 0.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.003411 | | 7 6 | 1 1 | 8 | | -0.003411 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.939732 | | 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.286242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 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= 1.282878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269823 34.553646 2 1.282883 34.909030 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.356145873501163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution : 1.3088 % ||T1||/||T2|| : 8.6837 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 | | 0.699514 | | 7 6 | 1 1 | 8 | | -0.699514 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010139 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008051 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005368 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004615 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009666 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005016 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009666 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005423 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005423 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006757 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006757 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010139 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005016 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009666 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009666 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010063 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011557 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011557 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008051 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005368 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004615 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005423 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005423 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006757 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006757 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011557 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010063 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011557 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007300 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005083 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007300 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008099 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005083 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007300 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007300 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008099 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008099 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008099 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006028 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006299 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006299 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005698 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006028 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005698 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007546 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021427 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011991 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021427 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006028 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012959 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007156 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007546 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010078 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006299 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007546 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006028 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007156 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010078 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006299 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007546 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021427 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011991 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021427 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012959 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007875 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005629 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005629 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004639 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008246 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008246 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007875 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005629 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008246 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004639 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005629 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008246 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008862 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008862 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008862 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008862 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005367 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012707 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005075 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010108 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011848 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010901 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007538 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008817 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014174 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010718 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013967 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010718 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014174 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005075 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013967 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007538 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008817 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014174 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010108 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011848 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005367 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010901 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012707 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014174 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005833 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005585 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008579 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011807 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007968 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004928 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006760 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008233 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005833 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005108 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005585 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009768 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004693 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008233 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006760 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011807 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007968 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008579 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009768 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004928 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005108 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.004576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5823 % Double Excitation Contribution : 1.4177 % ||T1||/||T2|| : 8.3389 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 | | 0.700190 | | 7 6 | 1 1 | 8 | | 0.700190 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028778 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023813 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.269823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.269822 34.553624 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.369206775492756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6912 % Double Excitation Contribution : 1.3088 % ||T1||/||T2|| : 8.6837 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 | | 0.699514 | | 7 6 | 1 1 | 8 | | -0.699514 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010139 | | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008051 | | 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005368 | | 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004615 | | 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009666 | | 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005016 | | 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009666 | | 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005423 | | 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005423 | | 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006757 | | 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006757 | | 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010139 | | 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005016 | | 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009666 | | 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009666 | | 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010063 | | 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011557 | | 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011557 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008051 | | 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005368 | | 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004615 | | 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005423 | | 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005423 | | 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006757 | | 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006757 | | 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011557 | | 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010063 | | 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011557 | | 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007300 | | 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005083 | | 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007300 | | 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008099 | | 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005083 | | 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007300 | | 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007300 | | 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008099 | | 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008099 | | 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008099 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006028 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006299 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006299 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005698 | | 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006028 | | 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005698 | | 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007546 | | 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021427 | | 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011991 | | 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021427 | | 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006028 | | 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 | | 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012959 | | 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007156 | | 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007546 | | 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010078 | | 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006299 | | 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007546 | | 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006028 | | 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007156 | | 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010078 | | 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006299 | | 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007546 | | 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021427 | | 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 | | 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011991 | | 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021427 | | 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012959 | | 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 | | 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 | | 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007875 | | 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005629 | | 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005629 | | 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004639 | | 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008246 | | 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008246 | | 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007875 | | 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 | | 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005629 | | 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008246 | | 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004639 | | 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005629 | | 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008246 | | 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 | | 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008862 | | 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008862 | | 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008862 | | 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008862 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005367 | | 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012707 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005075 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010108 | | 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011848 | | 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010901 | | 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007538 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008817 | | 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014174 | | 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010718 | | 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013967 | | 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010718 | | 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014174 | | 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005075 | | 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013967 | | 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007538 | | 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008817 | | 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014174 | | 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010108 | | 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011848 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005367 | | 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010901 | | 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012707 | | 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014174 | | 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005833 | | 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005585 | | 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008579 | | 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011807 | | 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007968 | | 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004928 | | 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006760 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008233 | | 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005833 | | 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005108 | | 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005585 | | 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009768 | | 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004693 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008233 | | 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006760 | | 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011807 | | 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007968 | | 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008579 | | 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009768 | | 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004928 | | 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005108 | | 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.004576 ******************************************************************************* -------------------------- 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= 1.795346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2303768893 33.4802582572 2 1.2699297822 34.5565472218 3 1.4377126276 39.1221506920 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.408652253877705 @@ 4 2 -195.369099361001815 @@ 4 3 -195.201316515595039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6103 % Double Excitation Contribution (+/-): 0.1016 % / 0.2881 % ||T1||/||T2|| : 15.9882 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 | | 0.700356 | | 7 6 | 1 1 | 8 | | 0.700356 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004948 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003243 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002961 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002781 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004617 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002957 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004838 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002522 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005064 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002990 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004604 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002549 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002720 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003165 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003422 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004948 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002522 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005064 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002990 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004604 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002957 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004838 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004588 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003647 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003580 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003674 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005740 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003243 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002961 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002781 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004617 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002720 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002549 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003422 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003165 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005740 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004588 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003647 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003580 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003674 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.002500 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002652 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003629 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002500 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003629 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004035 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003080 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004035 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005724 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005020 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005724 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005020 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011704 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005808 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006043 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005920 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003009 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008279 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003843 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006786 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003725 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003754 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002893 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005247 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003152 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003772 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003009 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003725 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003754 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002893 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005247 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003152 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003772 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005920 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008279 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003843 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005808 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011704 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006043 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006786 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003867 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002786 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002611 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004127 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003867 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002825 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002786 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004127 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002611 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002825 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004380 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003504 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004380 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002779 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006360 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002534 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004511 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005726 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005818 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005429 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003674 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004355 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004768 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006371 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007304 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006371 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007022 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002534 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007304 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003674 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004355 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007022 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004511 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005726 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002779 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005818 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005429 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006360 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004768 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002796 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002561 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003895 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004039 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005607 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005594 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002661 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004903 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002654 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002778 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003599 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002796 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002636 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002561 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004193 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003599 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004903 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002654 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005607 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005594 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003895 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004193 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002661 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002636 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004039 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.002497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5415 % Double Excitation Contribution (+/-): 0.1120 % / 0.3465 % ||T1||/||T2|| : 14.7349 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 | | 0.702605 | | 7 6 | 1 1 | 8 | | -0.702605 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015478 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0091 % Double Excitation Contribution (+/-): 0.1336 % / 99.8573 % ||T1||/||T2|| : 0.0095 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 | | 0.006384 | | 7 6 | 1 1 | 8 | | -0.006384 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.942077 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.280514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.001904 Printed all double excitations greater than 0.199991 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= 1.437713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230357 33.479717 2 1.269916 34.556176 3 1.458312 39.682693 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= 1.458312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230361 33.479823 2 1.269920 34.556284 3 1.457245 39.653655 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= 1.457245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230361 33.479818 2 1.269920 34.556279 3 1.457301 39.655167 Converged root to diff. -0.000056 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.181728517366366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6117 % Double Excitation Contribution (+/-): 0.1012 % / 0.2871 % ||T1||/||T2|| : 16.0169 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 | | 0.700358 | | 7 6 | 1 1 | 8 | | 0.700358 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004945 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003197 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002928 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002779 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004605 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002956 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004836 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002516 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005052 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002989 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004601 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002546 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002717 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003164 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003421 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004945 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002516 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005052 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002989 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004601 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002956 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004836 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004566 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003640 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003577 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003674 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005738 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003197 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002928 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002779 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004605 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002717 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002546 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003421 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003164 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005738 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004566 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003640 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003577 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003674 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002651 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003624 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003624 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004034 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003079 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004034 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005700 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005016 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005700 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005016 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011667 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005802 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006041 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005901 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003007 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008242 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003842 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006767 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003720 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003748 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002885 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005238 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003770 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003007 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003720 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003748 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002885 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005238 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003770 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005901 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008242 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003842 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005802 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011667 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006041 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006767 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003865 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002785 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002609 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004123 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003865 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002785 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004123 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002609 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004373 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003500 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004373 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002770 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006349 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002531 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004501 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005723 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005812 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005425 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003672 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004354 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004757 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006357 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007300 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006357 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007010 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002531 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007300 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003672 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004354 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007010 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004501 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005723 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002770 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005812 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005425 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006349 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004757 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002792 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002560 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003864 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004037 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005602 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005559 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002650 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004879 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002630 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002774 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003591 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002792 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002632 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002560 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004191 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003591 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004879 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002630 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005602 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005559 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003864 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004191 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002650 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002632 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004037 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.002493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5435 % Double Excitation Contribution (+/-): 0.1115 % / 0.3450 % ||T1||/||T2|| : 14.7675 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 | | 0.702611 | | 7 6 | 1 1 | 8 | | -0.702611 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015438 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0172 % Double Excitation Contribution (+/-): 0.1378 % / 99.8450 % ||T1||/||T2|| : 0.0131 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 | | 0.008952 | | 7 6 | 1 1 | 8 | | -0.008952 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.940050 | | 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.285032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002624 Printed all double excitations greater than 0.199983 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= 1.269920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230355 33.479670 2 1.269918 34.556221 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.369111354466867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6123 % Double Excitation Contribution (+/-): 0.1010 % / 0.2868 % ||T1||/||T2|| : 16.0286 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 | | 0.700360 | | 7 6 | 1 1 | 8 | | 0.700360 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004943 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003186 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002919 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002778 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004600 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002955 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004834 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002514 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005046 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002988 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004599 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002544 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002716 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003163 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003420 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004943 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002514 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005046 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002988 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004599 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002955 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004834 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004559 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003638 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003576 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003673 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005736 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003186 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002919 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002778 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004600 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002716 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002544 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003420 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003163 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005736 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004559 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003638 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003576 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003673 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002650 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003622 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003622 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004033 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003078 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004033 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005693 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005012 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005693 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005012 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011656 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005800 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006037 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005895 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003006 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008230 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003841 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006761 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003719 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003746 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002883 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005235 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003769 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003006 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003719 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003746 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002883 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005235 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003769 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005895 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008230 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003841 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005800 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011656 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006037 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006761 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003863 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002784 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002608 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004122 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003863 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002784 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004122 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002608 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004371 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003499 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004371 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002767 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006344 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002528 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004498 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005719 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005808 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005422 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003669 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004352 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004751 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006353 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007296 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006353 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007003 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002528 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007296 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003669 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004352 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007003 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004498 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005719 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002767 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005808 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005422 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006344 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004751 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002789 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002558 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003853 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004035 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005599 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005548 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002647 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004871 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002622 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002771 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003588 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002789 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002630 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002558 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004188 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003588 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004871 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002622 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005599 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005548 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004188 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002647 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002630 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004035 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5443 % Double Excitation Contribution (+/-): 0.1112 % / 0.3445 % ||T1||/||T2|| : 14.7801 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 | | 0.702614 | | 7 6 | 1 1 | 8 | | -0.702614 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015424 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013501 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.230355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.230348 33.479486 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.408680645670813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6123 % Double Excitation Contribution (+/-): 0.1010 % / 0.2868 % ||T1||/||T2|| : 16.0286 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 | | 0.700360 | | 7 6 | 1 1 | 8 | | 0.700360 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004943 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003186 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002919 | | 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002778 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004600 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002955 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004834 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002514 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005046 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002988 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004599 | | 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002544 | | 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002716 | | 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003163 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003420 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004943 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002514 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005046 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002988 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004599 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002955 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004834 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004559 | | 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003638 | | 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003576 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003673 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005736 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003186 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002919 | | 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002778 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004600 | | 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002716 | | 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002544 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003420 | | 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003163 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005736 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004559 | | 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003638 | | 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003576 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003673 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002650 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003622 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003622 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004033 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003078 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004033 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005693 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005012 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005693 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005012 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011656 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005800 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006037 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005895 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003006 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008230 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003841 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006761 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003719 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003746 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002883 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005235 | | 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003769 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003006 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003719 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003746 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002883 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005235 | | 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003769 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005895 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008230 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003841 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005800 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011656 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006037 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006761 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003863 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002784 | | 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002608 | | 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004122 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003863 | | 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002784 | | 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004122 | | 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002608 | | 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004371 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003499 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004371 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002767 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006344 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002528 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004498 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005719 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005808 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005422 | | 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003669 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004352 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004751 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006353 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007296 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006353 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007003 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002528 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007296 | | 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003669 | | 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004352 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007003 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004498 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005719 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002767 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005808 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005422 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006344 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004751 | | 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002789 | | 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002558 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003853 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004035 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005599 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005548 | | 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002647 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004871 | | 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002622 | | 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002771 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003588 | | 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002789 | | 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002630 | | 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002558 | | 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004188 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003588 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004871 | | 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002622 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005599 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005548 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 | | 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004188 | | 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002647 | | 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002630 | | 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004035 | | 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.002491 ******************************************************************************* -------------------------- 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= 1.488585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8565132981 23.3069124347 2 0.9295151965 25.2933951416 3 1.4954981451 40.6945746111 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.782515845085982 @@ 5 2 -195.709513946630864 @@ 5 3 -195.143530998074056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4508 % Double Excitation Contribution : 1.5492 % ||T1||/||T2|| : 7.9718 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 | | 0.701115 | | 3 7 | 1 1 | 24 | | -0.701115 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031386 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033779 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031386 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3506 % Double Excitation Contribution : 1.6494 % ||T1||/||T2|| : 7.7220 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 | | 0.698256 | | 3 7 | 1 1 | 24 | | 0.698256 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031246 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032321 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031246 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6137 % Double Excitation Contribution : 3.3863 % ||T1||/||T2|| : 5.3414 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 | | 0.960354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.045480 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.055342 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038226 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.058547 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.058547 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045627 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036804 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= 1.495498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856516 23.306989 2 0.929517 25.293448 3 1.495514 40.695010 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.143514981813155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4508 % Double Excitation Contribution : 1.5492 % ||T1||/||T2|| : 7.9718 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 | | 0.701115 | | 3 7 | 1 1 | 24 | | -0.701115 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031386 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033779 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031386 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3506 % Double Excitation Contribution : 1.6494 % ||T1||/||T2|| : 7.7220 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 | | 0.698257 | | 3 7 | 1 1 | 24 | | 0.698257 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031246 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032321 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031246 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6137 % Double Excitation Contribution : 3.3863 % ||T1||/||T2|| : 5.3414 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 | | 0.960354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.045480 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.055342 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038226 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.058547 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.058547 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045627 | | 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036804 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.929517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856350 23.302465 2 0.929422 25.290865 Converged root to diff. 0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.709606910184220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4601 % Double Excitation Contribution : 1.5399 % ||T1||/||T2|| : 7.9961 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 | | 0.701148 | | 3 7 | 1 1 | 24 | | -0.701148 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031304 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033670 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031304 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198454 Printed all double excitations greater than 0.024819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3601 % Double Excitation Contribution : 1.6399 % ||T1||/||T2|| : 7.7447 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 | | 0.698282 | | 3 7 | 1 1 | 24 | | 0.698282 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031157 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032217 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031157 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025612 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856335 23.302054 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.782694374479661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution : 1.5390 % ||T1||/||T2|| : 7.9986 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 | | 0.701152 | | 3 7 | 1 1 | 24 | | -0.701152 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031299 | | 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033661 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031299 | | 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 ******************************************************************************* -------------------------- 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= 1.423540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7824055450 21.2903378926 2 0.8260029240 22.4766829233 3 1.4298399652 38.9079246526 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.856623598169648 @@ 5 2 -195.813026219162595 @@ 5 3 -195.209189177927215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6107 % Double Excitation Contribution (+/-): 0.1042 % / 0.2852 % ||T1||/||T2|| : 15.9951 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 | | 0.701554 | | 3 7 | 1 1 | 24 | | 0.701554 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015858 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5612 % Double Excitation Contribution (+/-): 0.1025 % / 0.3363 % ||T1||/||T2|| : 15.0630 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 | | -0.704437 | | 3 7 | 1 1 | 24 | | 0.704437 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016229 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.2783 % / 0.6431 % ||T1||/||T2|| : 10.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.276115 | | 5 1 | 1 2 | 7 | | 0.944753 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024610 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028801 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024610 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 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= 1.429840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782410 21.290453 2 0.826007 22.476782 3 1.429856 38.908349 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.209173596216658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6107 % Double Excitation Contribution (+/-): 0.1042 % / 0.2852 % ||T1||/||T2|| : 15.9951 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 | | 0.701554 | | 3 7 | 1 1 | 24 | | 0.701554 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015858 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5612 % Double Excitation Contribution (+/-): 0.1025 % / 0.3363 % ||T1||/||T2|| : 15.0630 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 | | -0.704437 | | 3 7 | 1 1 | 24 | | 0.704437 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016229 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.013248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.2783 % / 0.6431 % ||T1||/||T2|| : 10.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 17 | | 0.276115 | | 5 1 | 1 2 | 7 | | 0.944753 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024610 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028801 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024610 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782154 21.283491 2 0.825809 22.471410 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782154 21.283489 2 0.825809 22.471408 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.813220066287727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6131 % Double Excitation Contribution (+/-): 0.1036 % / 0.2833 % ||T1||/||T2|| : 16.0462 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 | | 0.701564 | | 3 7 | 1 1 | 24 | | 0.701564 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015775 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5639 % Double Excitation Contribution (+/-): 0.1019 % / 0.3342 % ||T1||/||T2|| : 15.1094 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 | | -0.704447 | | 3 7 | 1 1 | 24 | | 0.704447 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016141 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013208 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782132 21.282890 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.856897292028776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6131 % Double Excitation Contribution (+/-): 0.1036 % / 0.2833 % ||T1||/||T2|| : 16.0462 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 | | 0.701564 | | 3 7 | 1 1 | 24 | | 0.701564 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015775 | | 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199613 Printed all double excitations greater than 0.012440 ******************************************************************************* -------------------------- 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= 1.684801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8653744674 23.5480371169 2 1.2171988696 33.1216661002 3 1.5433283877 41.9961017208 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.773654675792130 @@ 6 2 -195.421830273569839 @@ 6 3 -195.095700755420864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5968 % Double Excitation Contribution : 2.4032 % ||T1||/||T2|| : 6.3726 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 | | 0.983803 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036887 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035559 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034621 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067682 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048834 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0337 % Double Excitation Contribution : 1.9663 % ||T1||/||T2|| : 7.0610 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 | | 0.984233 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042138 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5440 % Double Excitation Contribution : 98.4560 % ||T1||/||T2|| : 0.1252 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 | | 0.030706 | | 2 5 | 1 1 | 12 | | -0.065852 | | 5 2 | 1 1 | 5 | | -0.099480 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.702144 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.655442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.024852 Printed all double excitations greater than 0.198450 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= 1.543328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865220 23.543841 2 1.217159 33.120580 3 1.548262 42.130364 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= 1.548262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865226 23.543998 2 1.217161 33.120637 3 1.548102 42.125994 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= 1.548102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865226 23.543993 2 1.217161 33.120636 3 1.548107 42.126136 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.090922075966773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6065 % Double Excitation Contribution : 2.3935 % ||T1||/||T2|| : 6.3860 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 | | 0.983853 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036620 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035475 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034534 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067563 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048716 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0384 % Double Excitation Contribution : 1.9616 % ||T1||/||T2|| : 7.0695 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 | | 0.984259 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042070 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6303 % Double Excitation Contribution : 98.3697 % ||T1||/||T2|| : 0.1287 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 | | 0.030786 | | 2 5 | 1 1 | 12 | | -0.067750 | | 5 2 | 1 1 | 5 | | -0.102485 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.703843 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.652492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.025537 Printed all double excitations greater than 0.198363 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= 1.217161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864910 23.535396 2 1.217079 33.118409 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.421949953911906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6269 % Double Excitation Contribution : 2.3731 % ||T1||/||T2|| : 6.4139 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 | | 0.983957 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036075 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035295 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034355 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067299 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048463 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0481 % Double Excitation Contribution : 1.9519 % ||T1||/||T2|| : 7.0875 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 | | 0.984310 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041924 | | 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027942 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864629 23.527744 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864628 23.527738 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.774400648220450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6453 % Double Excitation Contribution : 2.3547 % ||T1||/||T2|| : 6.4396 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 | | 0.984053 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.035591 | | 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035130 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034189 | | 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067062 | | 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048235 | | 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 ******************************************************************************* -------------------------- 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= 1.664612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8560621859 23.2946370491 2 1.1653578584 31.7110004264 3 1.5184616211 41.3194425799 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.782966957217781 @@ 6 2 -195.473671284778362 @@ 6 3 -195.120567522051886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.1301 % / 0.4894 % ||T1||/||T2|| : 12.6661 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 | | 0.993827 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019262 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028429 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017939 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025099 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3865 % Double Excitation Contribution (+/-): 0.1668 % / 0.4467 % ||T1||/||T2|| : 12.7274 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 | | 0.984403 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8607 % Double Excitation Contribution (+/-): 11.9315 % / 86.2078 % ||T1||/||T2|| : 0.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | -0.092872 | | 5 2 | 1 1 | 5 | | 0.094878 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.513806 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.340985 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.738471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.027282 Printed all double excitations greater than 0.198131 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= 1.518462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855889 23.289917 2 1.165315 31.709833 3 1.523490 41.456265 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= 1.523490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855897 23.290129 2 1.165318 31.709914 3 1.523325 41.451774 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= 1.523325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855896 23.290122 2 1.165318 31.709912 3 1.523330 41.451921 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.115699016451032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1296 % / 0.4874 % ||T1||/||T2|| : 12.6915 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 | | 0.993840 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019206 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028365 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017886 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025041 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3887 % Double Excitation Contribution (+/-): 0.1661 % / 0.4452 % ||T1||/||T2|| : 12.7506 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 | | 0.984410 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9744 % Double Excitation Contribution (+/-): 11.9905 % / 86.0351 % ||T1||/||T2|| : 0.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 12 | | -0.095778 | | 5 2 | 1 1 | 5 | | 0.097954 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.516694 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.341766 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.736032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.028103 Printed all double excitations greater than 0.198016 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= 1.165318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855524 23.279999 2 1.165225 31.707382 Converged root to diff. 0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.473804244697760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3882 % Double Excitation Contribution (+/-): 0.1286 % / 0.4832 % ||T1||/||T2|| : 12.7462 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 | | 0.993866 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019080 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028226 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017758 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024909 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3935 % Double Excitation Contribution (+/-): 0.1646 % / 0.4419 % ||T1||/||T2|| : 12.8011 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 | | 0.984431 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015576 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855256 23.272711 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855256 23.272703 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.783773034174033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3922 % Double Excitation Contribution (+/-): 0.1278 % / 0.4800 % ||T1||/||T2|| : 12.7882 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 | | 0.993888 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.018990 | | 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028122 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017668 | | 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024814 | | 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015592 ******************************************************************************* -------------------------- 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= 1.684801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8653744674 23.5480371169 2 1.2171988696 33.1216661002 3 1.5433283877 41.9961017208 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.773654675792130 @@ 7 2 -195.421830273569839 @@ 7 3 -195.095700755420864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5968 % Double Excitation Contribution : 2.4032 % ||T1||/||T2|| : 6.3726 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 | | 0.983803 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035559 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036887 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031485 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034621 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048834 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0337 % Double Excitation Contribution : 1.9663 % ||T1||/||T2|| : 7.0610 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 | | 0.984233 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028534 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5440 % Double Excitation Contribution : 98.4560 % ||T1||/||T2|| : 0.1252 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 | | 0.030706 | | 3 5 | 1 1 | 12 | | -0.065852 | | 5 3 | 1 1 | 6 | | -0.099480 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.702144 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.655442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.024852 Printed all double excitations greater than 0.198450 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= 1.543328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865220 23.543841 2 1.217159 33.120580 3 1.548262 42.130364 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= 1.548262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865226 23.543998 2 1.217161 33.120637 3 1.548102 42.125994 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= 1.548102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.865226 23.543993 2 1.217161 33.120636 3 1.548107 42.126136 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.090922075966773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6065 % Double Excitation Contribution : 2.3935 % ||T1||/||T2|| : 6.3860 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 | | 0.983853 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035475 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036620 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031434 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034534 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048716 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0384 % Double Excitation Contribution : 1.9616 % ||T1||/||T2|| : 7.0695 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 | | 0.984259 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028483 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6303 % Double Excitation Contribution : 98.3697 % ||T1||/||T2|| : 0.1287 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 | | 0.030786 | | 3 5 | 1 1 | 12 | | -0.067750 | | 5 3 | 1 1 | 6 | | -0.102485 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.703843 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.652492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.025537 Printed all double excitations greater than 0.198363 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= 1.217161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864910 23.535396 2 1.217079 33.118409 Converged root to diff. 0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.421949953911934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6269 % Double Excitation Contribution : 2.3731 % ||T1||/||T2|| : 6.4139 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 | | 0.983957 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035295 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036075 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031339 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034355 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048463 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0481 % Double Excitation Contribution : 1.9519 % ||T1||/||T2|| : 7.0875 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 | | 0.984310 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028371 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027942 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864629 23.527744 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864628 23.527738 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.774400648220450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6453 % Double Excitation Contribution : 2.3547 % ||T1||/||T2|| : 6.4396 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 | | 0.984053 | +-----------------------------------------------------------------------------+ | 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035130 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.035591 | | 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031245 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034189 | | 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048235 | | 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 ******************************************************************************* -------------------------- 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= 1.664612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8560621859 23.2946370491 2 1.1653578584 31.7110004264 3 1.5184616211 41.3194425799 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.782966957217809 @@ 7 2 -195.473671284778362 @@ 7 3 -195.120567522051886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.1301 % / 0.4894 % ||T1||/||T2|| : 12.6661 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 | | 0.993827 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017939 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016356 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019262 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025099 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3865 % Double Excitation Contribution (+/-): 0.1668 % / 0.4467 % ||T1||/||T2|| : 12.7274 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 | | 0.984403 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8607 % Double Excitation Contribution (+/-): 11.9315 % / 86.2078 % ||T1||/||T2|| : 0.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | -0.092872 | | 5 3 | 1 1 | 6 | | 0.094878 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.513806 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.340985 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.738471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.027282 Printed all double excitations greater than 0.198131 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= 1.518462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855889 23.289917 2 1.165315 31.709833 3 1.523490 41.456265 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= 1.523490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855897 23.290129 2 1.165318 31.709914 3 1.523325 41.451774 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= 1.523325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855896 23.290122 2 1.165318 31.709912 3 1.523330 41.451921 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.115699016451003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1296 % / 0.4874 % ||T1||/||T2|| : 12.6915 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 | | 0.993840 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017886 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016330 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019206 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025041 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3887 % Double Excitation Contribution (+/-): 0.1661 % / 0.4452 % ||T1||/||T2|| : 12.7506 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 | | 0.984410 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9744 % Double Excitation Contribution (+/-): 11.9905 % / 86.0351 % ||T1||/||T2|| : 0.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 12 | | -0.095778 | | 5 3 | 1 1 | 6 | | 0.097954 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.516694 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.341766 | | 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.736032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.028103 Printed all double excitations greater than 0.198016 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= 1.165318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855524 23.279999 2 1.165225 31.707382 Converged root to diff. 0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.473804244697760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3882 % Double Excitation Contribution (+/-): 0.1286 % / 0.4832 % ||T1||/||T2|| : 12.7462 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 | | 0.993866 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017758 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016274 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019080 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024909 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199387 Printed all double excitations greater than 0.015643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3935 % Double Excitation Contribution (+/-): 0.1646 % / 0.4419 % ||T1||/||T2|| : 12.8011 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 | | 0.984431 | +-----------------------------------------------------------------------------+ | 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015576 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855256 23.272711 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855256 23.272703 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.783773034174033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3922 % Double Excitation Contribution (+/-): 0.1278 % / 0.4800 % ||T1||/||T2|| : 12.7882 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 | | 0.993888 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017668 | | 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016233 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.018990 | | 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024814 | | 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015592 ******************************************************************************* -------------------------- 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= 1.765723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8566171782 23.3097391576 2 0.8582649322 23.3545768240 3 1.5624692291 42.5169505082 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.782411964925359 @@ 8 2 -195.780764210954572 @@ 8 3 -195.076559914093878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4455 % Double Excitation Contribution : 1.5545 % ||T1||/||T2|| : 7.9580 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 | | 0.701095 | | 3 6 | 1 1 | 8 | | 0.701095 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033127 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.033127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4893 % Double Excitation Contribution : 1.5107 % ||T1||/||T2|| : 8.0744 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 | | -0.701126 | | 3 6 | 1 1 | 8 | | 0.701126 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032971 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0137 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 | | 0.009602 | | 3 6 | 1 1 | 8 | | -0.009602 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.703566 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.703566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002748 Printed all double excitations greater than 0.199981 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= 1.562469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856539 23.307624 2 0.858187 23.352466 3 1.572734 42.796261 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= 1.572734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856544 23.307743 2 0.858192 23.352587 3 1.572244 42.782946 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= 1.572244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856544 23.307737 2 0.858192 23.352581 3 1.572268 42.783582 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.066761385372246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4496 % Double Excitation Contribution : 1.5504 % ||T1||/||T2|| : 7.9686 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 | | 0.701110 | | 3 6 | 1 1 | 8 | | 0.701110 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033058 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.033058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4928 % Double Excitation Contribution : 1.5072 % ||T1||/||T2|| : 8.0839 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 | | -0.701139 | | 3 6 | 1 1 | 8 | | 0.701139 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032912 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 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 | | 0.009554 | | 3 6 | 1 1 | 8 | | -0.009554 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.703474 | | 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.703474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.002736 Printed all double excitations greater than 0.199981 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856334 23.302031 2 0.857980 23.346811 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856334 23.302029 2 0.857979 23.346809 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.781049660037297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution : 1.5389 % ||T1||/||T2|| : 7.9989 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 | | 0.701152 | | 3 6 | 1 1 | 8 | | 0.701152 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032873 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.032873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5032 % Double Excitation Contribution : 1.4968 % ||T1||/||T2|| : 8.1122 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 | | -0.701177 | | 3 6 | 1 1 | 8 | | 0.701177 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032727 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024469 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856333 23.302016 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.782695785823023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution : 1.5389 % ||T1||/||T2|| : 7.9989 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 | | 0.701152 | | 3 6 | 1 1 | 8 | | 0.701152 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032873 | | 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.032873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 ******************************************************************************* -------------------------- 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= 1.751892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8261423086 22.4804757703 2 0.8606487878 23.4194448339 3 1.5702680859 42.7291681976 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.812886834595730 @@ 8 2 -195.778380355383490 @@ 8 3 -195.068761057271786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5595 % Double Excitation Contribution (+/-): 0.1029 % / 0.3376 % ||T1||/||T2|| : 15.0331 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 | | 0.704430 | | 3 6 | 1 1 | 8 | | 0.704430 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015395 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5173 % Double Excitation Contribution (+/-): 0.1151 % / 0.3677 % ||T1||/||T2|| : 14.3580 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 | | -0.704779 | | 3 6 | 1 1 | 8 | | 0.704779 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015551 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0068 % Double Excitation Contribution (+/-): 0.0573 % / 99.9359 % ||T1||/||T2|| : 0.0082 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 | | -0.005592 | | 3 6 | 1 1 | 8 | | -0.005592 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.702823 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.702823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.001647 Printed all double excitations greater than 0.199993 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= 1.570268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826063 22.478320 2 0.860575 23.417438 3 1.578227 42.945748 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= 1.578227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826068 22.478454 2 0.860580 23.417575 3 1.577895 42.936716 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= 1.577895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826068 22.478448 2 0.860580 23.417569 3 1.577909 42.937094 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.061119934417633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5604 % Double Excitation Contribution (+/-): 0.1027 % / 0.3369 % ||T1||/||T2|| : 15.0488 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 | | 0.704434 | | 3 6 | 1 1 | 8 | | 0.704434 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015376 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5184 % Double Excitation Contribution (+/-): 0.1148 % / 0.3668 % ||T1||/||T2|| : 14.3754 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 | | -0.704784 | | 3 6 | 1 1 | 8 | | 0.704784 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015526 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0067 % Double Excitation Contribution (+/-): 0.0581 % / 99.9352 % ||T1||/||T2|| : 0.0082 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 | | -0.005563 | | 3 6 | 1 1 | 8 | | -0.005563 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.702744 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.702744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.001642 Printed all double excitations greater than 0.199993 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825818 22.471663 2 0.860339 23.411017 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825818 22.471660 2 0.860339 23.411014 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.778690189617748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5637 % Double Excitation Contribution (+/-): 0.1019 % / 0.3343 % ||T1||/||T2|| : 15.1069 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 | | 0.704447 | | 3 6 | 1 1 | 8 | | 0.704447 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015281 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5227 % Double Excitation Contribution (+/-): 0.1137 % / 0.3636 % ||T1||/||T2|| : 14.4397 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 | | -0.704799 | | 3 6 | 1 1 | 8 | | 0.704799 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015421 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013818 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825803 22.471245 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.813226075715562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5637 % Double Excitation Contribution (+/-): 0.1019 % / 0.3343 % ||T1||/||T2|| : 15.1069 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 | | 0.704447 | | 3 6 | 1 1 | 8 | | 0.704447 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015281 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.013210 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -196.3025121386 Total MP2 energy: -196.6283057258 Total CC2 energy: -196.6292809417 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2857001 | 34.98568 | 282178.545 | 99.09 | | ^1Ag | 2 | 1.4444414 | 39.30525 | 317018.246 | 98.43 | | ^1Ag | 3 | 1.6277970 | 44.29461 | 357260.152 | 97.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1711590 | 31.86886 | 257039.679 | 99.74 | | ^3Ag | 2 | 1.2327460 | 33.54472 | 270556.464 | 99.67 | | ^3Ag | 3 | 1.5047762 | 40.94704 | 330260.200 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6929853 | 18.85709 | 152092.690 | 97.96 | | ^1B3u | 2 | 1.6766668 | 45.62443 | 367985.834 | 98.33 | | ^1B3u | 3 | 1.9377841 | 52.72979 | 425294.456 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6598429 | 17.95524 | 144818.778 | 99.33 | | ^3B3u | 2 | 1.6383728 | 44.58239 | 359581.266 | 99.50 | | ^3B3u | 3 | 1.9094789 | 51.95956 | 419082.175 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6929853 | 18.85709 | 152092.690 | 97.96 | | ^1B2u | 2 | 1.6766668 | 45.62443 | 367985.834 | 98.33 | | ^1B2u | 3 | 1.9377841 | 52.72979 | 425294.456 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6598429 | 17.95524 | 144818.778 | 99.33 | | ^3B2u | 2 | 1.6383728 | 44.58239 | 359581.266 | 99.50 | | ^3B2u | 3 | 1.9094789 | 51.95956 | 419082.175 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2723337 | 34.62196 | 279244.970 | 99.00 | | ^1B1g | 2 | 1.2857000 | 34.98568 | 282178.525 | 98.95 | | ^1B1g | 3 | 1.9165315 | 52.15147 | 420630.037 | 97.15 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2327460 | 33.54473 | 270556.475 | 99.67 | | ^3B1g | 2 | 1.2731689 | 34.64469 | 279428.282 | 99.64 | | ^3B1g | 3 | 1.8910132 | 51.45709 | 415029.422 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8579185 | 23.34515 | 188291.347 | 98.87 | | ^1B1u | 2 | 0.9325999 | 25.37733 | 204682.015 | 98.77 | | ^1B1u | 3 | 1.4864462 | 40.44826 | 326237.226 | 97.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7835652 | 21.32189 | 171972.680 | 99.67 | | ^3B1u | 2 | 0.8268637 | 22.50011 | 181475.609 | 99.63 | | ^3B1u | 3 | 1.4235286 | 38.73618 | 312428.411 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8658636 | 23.56135 | 190035.101 | 98.41 | | ^1B2g | 2 | 1.2181629 | 33.14790 | 267355.845 | 98.59 | | ^1B2g | 3 | 1.7607714 | 47.91303 | 386444.658 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8550211 | 23.26631 | 187655.433 | 99.52 | | ^3B2g | 2 | 1.1664364 | 31.74035 | 256003.199 | 99.55 | | ^3B2g | 3 | 1.7299543 | 47.07445 | 379681.076 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8658636 | 23.56135 | 190035.101 | 98.41 | | ^1B3g | 2 | 1.2181629 | 33.14790 | 267355.845 | 98.59 | | ^1B3g | 3 | 1.7607714 | 47.91303 | 386444.658 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8550211 | 23.26631 | 187655.433 | 99.52 | | ^3B3g | 2 | 1.1664364 | 31.74035 | 256003.199 | 99.55 | | ^3B3g | 3 | 1.7299543 | 47.07445 | 379681.076 | 99.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8579186 | 23.34515 | 188291.363 | 98.87 | | ^1Au | 2 | 0.8597969 | 23.39626 | 188703.600 | 98.89 | | ^1Au | 3 | 2.3423942 | 63.73979 | 514096.104 | 97.41 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8268638 | 22.50011 | 181475.622 | 99.63 | | ^3Au | 2 | 0.8618426 | 23.45193 | 189152.579 | 99.61 | | ^3Au | 3 | 2.3124355 | 62.92457 | 507520.928 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.3435808797 2 ^1Ag -195.1848395178 3 ^1Ag -195.0014839040 1 ^3Ag -195.4581219816 2 ^3Ag -195.3965349761 3 ^3Ag -195.1245047352 1 ^1B3u -195.9362956512 2 ^1B3u -194.9526140988 3 ^1B3u -194.6914968023 1 ^3B3u -195.9694380306 2 ^3B3u -194.9909081288 3 ^3B3u -194.7198020353 1 ^1B2u -195.9362956512 2 ^1B2u -194.9526140988 3 ^1B2u -194.6914968023 1 ^3B2u -195.9694380306 2 ^3B2u -194.9909081288 3 ^3B2u -194.7198020353 1 ^1B1g -195.3569472307 2 ^1B1g -195.3435809672 3 ^1B1g -194.7127494575 1 ^3B1g -195.3965349248 2 ^3B1g -195.3561119999 3 ^3B1g -194.7382677395 1 ^1B1u -195.7713624330 2 ^1B1u -195.6966810536 3 ^1B1u -195.1428347545 1 ^3B1u -195.8457157491 2 ^3B1u -195.8024172174 3 ^3B1u -195.2057523450 1 ^1B2g -195.7634173027 2 ^1B2g -195.4111180695 3 ^1B2g -194.8685095073 1 ^3B2g -195.7742598691 2 ^3B2g -195.4628445321 3 ^3B2g -194.8993266556 1 ^1B3g -195.7634173027 2 ^1B3g -195.4111180695 3 ^1B3g -194.8685095073 1 ^3B3g -195.7742598691 2 ^3B3g -195.4628445321 3 ^3B3g -194.8993266556 1 ^1Au -195.7713623597 2 ^1Au -195.7694840685 3 ^1Au -194.2868867167 1 ^3Au -195.8024171611 2 ^3Au -195.7674383693 3 ^3Au -194.3168454264 Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6292809417 Total CCSD energy: -196.6357340742 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2828897 | 34.90920 | 281561.743 | 98.84 | | ^1Ag | 2 | 1.4405279 | 39.19876 | 316159.338 | 97.80 | | ^1Ag | 3 | 1.6167710 | 43.99458 | 354840.212 | 92.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1680838 | 31.78518 | 256364.757 | 99.72 | | ^3Ag | 2 | 1.2301826 | 33.47497 | 269993.861 | 99.63 | | ^3Ag | 3 | 1.4989636 | 40.78888 | 328984.491 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6948195 | 18.90700 | 152495.254 | 97.68 | | ^1B3u | 2 | 1.6701664 | 45.44754 | 366559.149 | 97.62 | | ^1B3u | 3 | 1.8564274 | 50.51596 | 407438.722 | 3.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6616907 | 18.00552 | 145224.323 | 99.33 | | ^3B3u | 2 | 1.6322069 | 44.41461 | 358228.008 | 99.36 | | ^3B3u | 3 | 1.8223210 | 49.58788 | 399953.218 | 23.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6948195 | 18.90700 | 152495.254 | 97.68 | | ^1B2u | 2 | 1.6701664 | 45.44754 | 366559.149 | 97.62 | | ^1B2u | 3 | 1.8564274 | 50.51596 | 407438.722 | 3.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6616907 | 18.00552 | 145224.323 | 99.33 | | ^3B2u | 2 | 1.6322069 | 44.41461 | 358228.008 | 99.36 | | ^3B2u | 3 | 1.8223210 | 49.58788 | 399953.218 | 23.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2697655 | 34.55208 | 278681.302 | 98.74 | | ^1B1g | 2 | 1.2828898 | 34.90921 | 281561.764 | 98.64 | | ^1B1g | 3 | 1.7063819 | 46.43301 | 374507.541 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2301820 | 33.47495 | 269993.733 | 99.63 | | ^3B1g | 2 | 1.2696678 | 34.54942 | 278659.874 | 99.57 | | ^3B1g | 3 | 1.7953456 | 48.85384 | 394032.806 | 5.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8553615 | 23.27557 | 187730.154 | 98.53 | | ^1B1u | 2 | 0.9293267 | 25.28827 | 203963.627 | 98.44 | | ^1B1u | 3 | 1.4885853 | 40.50647 | 326706.706 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7806413 | 21.24233 | 171330.955 | 99.63 | | ^3B1u | 2 | 0.8246603 | 22.44015 | 180992.009 | 99.58 | | ^3B1u | 3 | 1.4235402 | 38.73650 | 312430.963 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8617954 | 23.45065 | 189142.221 | 97.86 | | ^1B2g | 2 | 1.2157692 | 33.08276 | 266830.499 | 98.19 | | ^1B2g | 3 | 1.6848009 | 45.84576 | 369771.052 | 17.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8520500 | 23.18546 | 187003.355 | 99.45 | | ^3B2g | 2 | 1.1638780 | 31.67073 | 255441.686 | 99.45 | | ^3B2g | 3 | 1.6646118 | 45.29639 | 365340.049 | 23.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8617954 | 23.45065 | 189142.221 | 97.86 | | ^1B3g | 2 | 1.2157692 | 33.08276 | 266830.499 | 98.19 | | ^1B3g | 3 | 1.6848009 | 45.84576 | 369771.052 | 17.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8520500 | 23.18546 | 187003.355 | 99.45 | | ^3B3g | 2 | 1.1638780 | 31.67073 | 255441.686 | 99.45 | | ^3B3g | 3 | 1.6646118 | 45.29639 | 365340.049 | 23.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8553615 | 23.27557 | 187730.150 | 98.53 | | ^1Au | 2 | 0.8569756 | 23.31949 | 188084.409 | 98.57 | | ^1Au | 3 | 1.7657229 | 48.04776 | 387531.382 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8246584 | 22.44010 | 180991.600 | 99.58 | | ^3Au | 2 | 0.8591865 | 23.37965 | 188569.641 | 99.55 | | ^3Au | 3 | 1.7518922 | 47.67141 | 384495.883 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.3528443686 2 ^1Ag -195.1952061255 3 ^1Ag -195.0189630923 1 ^3Ag -195.4676502843 2 ^3Ag -195.4055515169 3 ^3Ag -195.1367704280 1 ^1B3u -195.9409145664 2 ^1B3u -194.9655676880 3 ^1B3u -194.7793066442 1 ^3B3u -195.9740433678 2 ^3B3u -195.0035271596 3 ^3B3u -194.8134131104 1 ^1B2u -195.9409145664 2 ^1B2u -194.9655676880 3 ^1B2u -194.7793066442 1 ^3B2u -195.9740433678 2 ^3B2u -195.0035271596 3 ^3B2u -194.8134131104 1 ^1B1g -195.3659686200 2 ^1B1g -195.3528442723 3 ^1B1g -194.9293521486 1 ^3B1g -195.4055520985 2 ^3B1g -195.3660662546 3 ^3B1g -194.8403884924 1 ^1B1u -195.7803725491 2 ^1B1u -195.7064074014 3 ^1B1u -195.1471487798 1 ^3B1u -195.8550927953 2 ^3B1u -195.8110737968 3 ^3B1u -195.2121938503 1 ^1B2g -195.7739386950 2 ^1B2g -195.4199648540 3 ^1B2g -194.9509331788 1 ^3B2g -195.7836840890 2 ^3B2g -195.4718561043 3 ^3B2g -194.9711223143 1 ^1B3g -195.7739386950 2 ^1B3g -195.4199648540 3 ^1B3g -194.9509331788 1 ^3B3g -195.7836840890 2 ^3B3g -195.4718561043 3 ^3B3g -194.9711223143 1 ^1Au -195.7803725671 2 ^1Au -195.7787584440 3 ^1Au -194.8700111587 1 ^3Au -195.8110756607 2 ^3Au -195.7765475631 3 ^3Au -194.8838419137 Total SCF energy: -196.3025121386 Total RSTAR energy: -196.6357340742 Total CC3 energy: -196.6390291432 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2828859 | 34.90910 | 281560.915 | 98.79 | | ^1Ag | 2 | 1.4375126 | 39.11671 | 315497.535 | 96.20 | | ^1Ag | 3 | 1.5075737 | 41.02317 | 330874.179 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1689409 | 31.80850 | 256552.876 | 99.71 | | ^3Ag | 2 | 1.2303546 | 33.47965 | 270031.631 | 99.61 | | ^3Ag | 3 | 1.5039447 | 40.92442 | 330077.700 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7001399 | 19.05178 | 153662.943 | 97.41 | | ^1B3u | 2 | 1.6722715 | 45.50482 | 367021.159 | 97.08 | | ^1B3u | 3 | 1.7282410 | 47.02783 | 379305.047 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6673246 | 18.15882 | 146460.809 | 99.25 | | ^3B3u | 2 | 1.6343967 | 44.47420 | 358708.604 | 99.24 | | ^3B3u | 3 | 1.7004902 | 46.27269 | 373214.458 | 2.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7001399 | 19.05178 | 153662.943 | 97.41 | | ^1B2u | 2 | 1.6722715 | 45.50482 | 367021.159 | 97.08 | | ^1B2u | 3 | 1.7282410 | 47.02783 | 379305.047 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6673246 | 18.15882 | 146460.809 | 99.25 | | ^3B2u | 2 | 1.6343967 | 44.47420 | 358708.604 | 99.24 | | ^3B2u | 3 | 1.7004902 | 46.27269 | 373214.458 | 2.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2698224 | 34.55362 | 278693.793 | 98.69 | | ^1B1g | 2 | 1.2828833 | 34.90903 | 281560.330 | 98.58 | | ^1B1g | 3 | 1.5075744 | 41.02319 | 330874.334 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2303485 | 33.47949 | 270030.280 | 99.61 | | ^3B1g | 2 | 1.2699178 | 34.55622 | 278714.736 | 99.54 | | ^3B1g | 3 | 1.4573006 | 39.65517 | 319840.515 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8563348 | 23.30205 | 187943.756 | 98.46 | | ^1B1u | 2 | 0.9294222 | 25.29087 | 203984.600 | 98.36 | | ^1B1u | 3 | 1.4955142 | 40.69501 | 328227.416 | 96.61 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7821319 | 21.28289 | 171658.098 | 99.61 | | ^3B1u | 2 | 0.8258091 | 22.47141 | 181244.141 | 99.56 | | ^3B1u | 3 | 1.4298555 | 38.90835 | 313817.016 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8646285 | 23.52774 | 189764.018 | 97.65 | | ^1B2g | 2 | 1.2170792 | 33.11841 | 267118.004 | 98.05 | | ^1B2g | 3 | 1.5481071 | 42.12614 | 339770.225 | 1.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8552561 | 23.27270 | 187707.018 | 99.39 | | ^3B2g | 2 | 1.1652249 | 31.70738 | 255737.303 | 99.39 | | ^3B2g | 3 | 1.5233301 | 41.45192 | 334332.315 | 1.97 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8646285 | 23.52774 | 189764.018 | 97.65 | | ^1B3g | 2 | 1.2170792 | 33.11841 | 267118.004 | 98.05 | | ^1B3g | 3 | 1.5481071 | 42.12614 | 339770.225 | 1.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8552561 | 23.27270 | 187707.018 | 99.39 | | ^3B3g | 2 | 1.1652249 | 31.70738 | 255737.303 | 99.39 | | ^3B3g | 3 | 1.5233301 | 41.45192 | 334332.315 | 1.97 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8563334 | 23.30202 | 187943.446 | 98.46 | | ^1Au | 2 | 0.8579795 | 23.34681 | 188304.729 | 98.50 | | ^1Au | 3 | 1.5722678 | 42.78358 | 345072.883 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8258031 | 22.47124 | 181242.822 | 99.56 | | ^3Au | 2 | 0.8603390 | 23.41101 | 188822.573 | 99.52 | | ^3Au | 3 | 1.5779092 | 42.93709 | 346311.039 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.3561432099 2 ^1Ag -195.2015165911 3 ^1Ag -195.1314554427 1 ^3Ag -195.4700882175 2 ^3Ag -195.4086744935 3 ^3Ag -195.1350844674 1 ^1B3u -195.9388892528 2 ^1B3u -194.9667576839 3 ^1B3u -194.9107881680 1 ^3B3u -195.9717045878 2 ^3B3u -195.0046324708 3 ^3B3u -194.9385389362 1 ^1B2u -195.9388892528 2 ^1B2u -194.9667576839 3 ^1B2u -194.9107881680 1 ^3B2u -195.9717045878 2 ^3B2u -195.0046324708 3 ^3B2u -194.9385389362 1 ^1B1g -195.3692067755 2 ^1B1g -195.3561458735 3 ^1B1g -195.1314547382 1 ^3B1g -195.4086806457 2 ^3B1g -195.3691113545 3 ^3B1g -195.1817285174 1 ^1B1u -195.7826943745 2 ^1B1u -195.7096069102 3 ^1B1u -195.1435149818 1 ^3B1u -195.8568972920 2 ^3B1u -195.8132200663 3 ^3B1u -195.2091735962 1 ^1B2g -195.7744006482 2 ^1B2g -195.4219499539 3 ^1B2g -195.0909220760 1 ^3B2g -195.7837730342 2 ^3B2g -195.4738042447 3 ^3B2g -195.1156990165 1 ^1B3g -195.7744006482 2 ^1B3g -195.4219499539 3 ^1B3g -195.0909220760 1 ^3B3g -195.7837730342 2 ^3B3g -195.4738042447 3 ^3B3g -195.1156990165 1 ^1Au -195.7826957858 2 ^1Au -195.7810496600 3 ^1Au -195.0667613854 1 ^3Au -195.8132260757 2 ^3Au -195.7786901896 3 ^3Au -195.0611199344 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1561.582 308.168 Date and time (Linux) : Wed Oct 9 10:03:04 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 2 seconds Total wall time used in DALTON: 5 minutes 8 seconds Date and time (Linux) : Wed Oct 9 10:03:04 2019 Host name : nazare089.cluster