************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:00:57 2019 Host name : nazare078.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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.00000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 1.0000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 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: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.640189 0.000000 1.000000 0.000000 IC 10.640189 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 47497.18 MHz ( 1.584335 cm-1) @ Nuclear repulsion energy : 40.500000000000 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: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.398767 -2.018553 -0.749297 Huckel EHT eigenvalues for symmetry : 2 -0.863517 Huckel EHT eigenvalues for symmetry : 3 -0.863517 Huckel EHT eigenvalues for symmetry : 5 -26.399299 -1.359688 -0.444796 Huckel EHT eigenvalues for symmetry : 6 -0.596483 Huckel EHT eigenvalues for symmetry : 7 -0.596483 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:00:57 2019 Host name : nazare078.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 -198.229718085 3.28D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995516 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.530741701 6.37D-01 -3.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987665 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.547014360 1.74D-01 -1.63D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993606 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.548294023 3.66D-02 -1.28D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991722 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.548361123 3.86D-03 -6.71D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992008 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.548361862 4.63D-04 -7.39D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991983 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.548361876 4.09D-05 -1.41D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991984 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.548361876 3.87D-06 -1.09D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991983 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.548361876 3.28D-07 -9.66D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.548361876154 3.28D-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 -26.38264310 -2.08802006 -0.89502295 1.43111577 1.51767824 3.68797053 4.15511519 7.55685909 2 B3u -0.93983382 1.34936667 3.25744337 3 B2u -0.93983382 1.34936667 3.25744337 4 B1g 3.68797053 5 B1u -26.38184043 -1.36801306 0.55431247 1.32403012 2.39624428 4.06784617 5.58641949 8.36485864 6 B2g -0.55032276 1.49094111 4.90840546 7 B3g -0.55032276 1.49094111 4.90840546 8 Au 4.06784617 E(LUMO) : 0.55431247 au (symmetry 5) - E(HOMO) : -0.55032276 au (symmetry 7) ------------------------------------------ gap : 1.10463522 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.548361876154 @ Nuclear repulsion: 40.500000000000 @ Electronic energy: -239.048361876154 @ Final gradient norm: 0.000000328069 Date and time (Linux) : Wed Oct 9 10:00:57 2019 Host name : nazare078.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 0.7076 -0.0006 -0.0113 0.0154 -0.3922 0.0000 0.1478 2 F :s 0.0039 0.6426 0.2103 -0.0412 -1.6617 0.0000 0.6677 3 F :s -0.0012 -0.1121 0.1695 0.2650 2.0177 -0.0000 -0.5698 4 F :pz -0.0019 -0.2490 0.6773 -0.8324 -0.0452 -0.0000 -0.4667 5 F :pz 0.0015 0.0725 -0.0750 1.2115 -0.0221 0.0000 0.4928 6 F :dxx -0.0005 -0.0035 0.0034 -0.0245 -0.0763 -0.3471 0.2036 7 F :dyy -0.0005 -0.0035 0.0034 -0.0245 -0.0763 0.3471 0.2036 8 F :dzz -0.0008 0.0197 -0.0251 0.0614 -0.1484 -0.0000 -0.3570 Orbital 8 1 F :s 0.3663 2 F :s 2.7947 3 F :s -0.8812 4 F :pz -0.0178 5 F :pz -0.0426 6 F :dxx -0.5917 7 F :dyy -0.5917 8 F :dzz -0.4941 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6760 -0.9503 0.1226 2 F :px -0.0449 1.0586 -0.0277 3 F :dxz -0.0301 0.0352 0.6454 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6760 -0.9503 0.1226 2 F :py -0.0449 1.0586 -0.0277 3 F :dyz -0.0301 0.0352 0.6454 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6942 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 0.0019 0.0149 0.0105 0.5978 0.0000 -0.1901 2 F :s 0.0032 0.7078 -0.3613 -0.0203 2.3162 0.0000 -0.4545 3 F :s -0.0024 0.0816 -1.0405 -0.9217 -4.9966 -0.0000 2.2000 4 F :pz -0.0019 0.1870 0.6234 -0.9982 -0.0681 0.0000 -0.4605 5 F :pz 0.0019 -0.0504 0.8923 1.7521 1.6943 0.0000 -0.8847 6 F :dxx -0.0004 0.0021 -0.0007 0.0076 0.0976 0.3604 -0.3168 7 F :dyy -0.0004 0.0021 -0.0007 0.0076 0.0976 -0.3604 -0.3168 8 F :dzz -0.0003 -0.0078 0.0129 -0.0564 0.1151 0.0000 0.5364 Orbital 8 1 F :s 0.2904 2 F :s 2.5666 3 F :s 0.4365 4 F :pz 0.2155 5 F :pz -0.6534 6 F :dxx -0.6078 7 F :dyy -0.6078 8 F :dzz -0.7194 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7680 -0.9059 0.0126 2 F :px 0.0579 1.4729 -0.2565 3 F :dxz 0.0024 0.0120 0.8164 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7680 -0.9059 0.0126 2 F :py 0.0579 1.4729 -0.2565 3 F :dyz 0.0024 0.0120 0.8164 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7208 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:00:57 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3826 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3818 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -198.9080707577317924 Iter. 1: Coupled cluster CC2 energy : -198.9080426835327842 Iter. 2: Coupled cluster CC2 energy : -198.9093935873417252 Iter. 3: Coupled cluster CC2 energy : -198.9094809714624432 Iter. 4: Coupled cluster CC2 energy : -198.9094772437844370 Iter. 5: Coupled cluster CC2 energy : -198.9094770128199343 Iter. 6: Coupled cluster CC2 energy : -198.9094773110695087 Iter. 7: Coupled cluster CC2 energy : -198.9094773037658115 CC2 energy converged to within 0.10D-07 is -198.909477303766 Final 2-norm of the CC vector function: 1.83400473D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5483618762 Total MP2 energy: -198.9080707577 Total CC2 energy: -198.9094773038 +--------------------------------------------+ ! 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. 15 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3188029052 35.8864525505 2 1.5026948137 40.8904059263 3 1.6074288819 43.7403648956 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.590674398570599 @@ 1 2 -197.406782490051853 @@ 1 3 -197.302048421863617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1774 % Double Excitation Contribution : 3.8226 % ||T1||/||T2|| : 5.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.963686 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.080346 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.057298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2206 % Double Excitation Contribution : 1.7794 % ||T1||/||T2|| : 7.4296 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 | | 0.688742 | | 7 7 | 1 1 | 23 | | -0.688742 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.031587 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.031587 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.027508 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.027508 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.030324 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.030324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198213 Printed all double excitations greater than 0.026679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1629 % Double Excitation Contribution : 3.8371 % ||T1||/||T2|| : 5.0061 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 | | -0.216435 | | 2 2 | 1 1 | 11 | | -0.283108 | | 3 3 | 1 1 | 13 | | -0.283108 | | 6 6 | 1 1 | 21 | | 0.610336 | | 7 7 | 1 1 | 23 | | 0.610336 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.047791 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.047791 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.054625 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.054625 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.065460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039177 -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2235226561 33.2937450856 2 1.3852766606 37.6952954476 3 1.4451376716 39.3241964175 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.685954647634730 @@ 1 2 -197.524200643204694 @@ 1 3 -197.464339632190587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2076 % Double Excitation Contribution (+/-): 0.2084 % / 0.5840 % ||T1||/||T2|| : 11.1889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.945176 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.022887 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.017945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6111 % Double Excitation Contribution (+/-): 0.1379 % / 0.2510 % ||T1||/||T2|| : 16.0034 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 | | 0.278489 | | 3 3 | 1 1 | 13 | | 0.278489 | | 5 5 | 1 1 | 15 | | -0.242694 | | 6 6 | 1 1 | 21 | | 0.608422 | | 7 7 | 1 1 | 23 | | 0.608422 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.002854 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003369 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003525 | | 5 1 5 1 | 1 4 1 2 | 15 9 | (+) 114 | 0.002619 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.004827 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004121 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.004827 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004121 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.002565 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002625 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004745 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003677 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.006255 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003760 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002625 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.006255 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003760 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004745 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003677 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005336 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003483 | | 6 5 6 5 | 1 4 1 1 | 21 18 | (+) 228 | -0.002577 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005336 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003483 | | 7 5 7 5 | 1 4 1 1 | 23 18 | (+) 271 | 0.002577 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011010 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004619 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.005563 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.004239 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.003314 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004391 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.005042 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004214 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.003428 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004214 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003428 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.006335 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.004657 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (+) 482 | 0.002577 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004657 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003003 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003003 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004619 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.005563 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.004239 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.003314 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004391 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004214 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003428 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.005042 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004214 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.003428 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (+) 579 | 0.002577 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004657 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.006335 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.004657 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003003 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003003 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004990 | | 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002705 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004990 | | 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002705 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006607 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003482 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.005889 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.002621 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008536 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002507 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.012218 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.008133 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.007431 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008105 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.002621 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008536 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002507 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.012218 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.008133 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.007431 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008105 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003380 | | 1 5 5 1 | 4 1 1 2 | 20 7 | (-) 943 | 0.002582 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.010473 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.002878 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.003181 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.010473 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.002878 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.003181 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008290 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002979 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003218 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.010104 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003533 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008812 | | 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.002997 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002979 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003218 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008812 | | 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.002997 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.010104 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003533 | | 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | -0.002837 | | 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | -0.002837 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.005693 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.003983 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002817 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002817 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.003757 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.003983 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002817 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002817 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.003757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.002495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5188 % Double Excitation Contribution (+/-): 0.1566 % / 0.3246 % ||T1||/||T2|| : 14.3803 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 | | -0.231418 | | 3 3 | 1 1 | 13 | | 0.231418 | | 6 6 | 1 1 | 21 | | -0.666277 | | 7 7 | 1 1 | 23 | | 0.666277 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.014087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.013874 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5213628922 14.1870059732 2 1.2772778254 34.7564976489 3 1.7249966699 46.9395471450 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.388114411538510 @@ 2 2 -197.632199478400850 @@ 2 3 -197.184480633887944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9376 % Double Excitation Contribution : 2.0624 % ||T1||/||T2|| : 6.8910 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 | | 0.975169 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.039631 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034511 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034586 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050990 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7721 % Double Excitation Contribution : 3.2279 % ||T1||/||T2|| : 5.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.965154 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.043727 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.050682 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.045627 | | 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.037302 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.043103 | | 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037865 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.052628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0543 % Double Excitation Contribution : 1.9457 % ||T1||/||T2|| : 7.0989 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 | | 0.986541 | +-----------------------------------------------------------------------------+ | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.043176 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.053613 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.033959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027898 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4526144697 12.3162662350 2 1.2492959027 33.9950707998 3 1.6971491355 46.1817771866 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.456862834029408 @@ 2 2 -197.660181401083150 @@ 2 3 -197.212328168305532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3330 % Double Excitation Contribution (+/-): 0.1954 % / 0.4716 % ||T1||/||T2|| : 12.2037 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 | | 0.979170 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.022820 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.016873 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024681 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9575 % Double Excitation Contribution (+/-): 0.3235 % / 0.7190 % ||T1||/||T2|| : 9.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.966801 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.021777 | | 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021105 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.022426 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.025773 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.021062 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.024662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1884 % / 0.4269 % ||T1||/||T2|| : 12.7088 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 | | 0.968846 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.017921 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.017516 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.016616 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021745 | | 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.016561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015689 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5213628922 14.1870059732 2 1.2772778254 34.7564976489 3 1.7249966699 46.9395471450 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.388114411538510 @@ 3 2 -197.632199478400850 @@ 3 3 -197.184480633887915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9376 % Double Excitation Contribution : 2.0624 % ||T1||/||T2|| : 6.8910 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 | | 0.975169 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.039631 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034586 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050990 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038587 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7721 % Double Excitation Contribution : 3.2279 % ||T1||/||T2|| : 5.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.965154 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.037302 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.045627 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.050682 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.043727 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.043103 | | 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037865 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.052628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196746 Printed all double excitations greater than 0.035933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0543 % Double Excitation Contribution : 1.9457 % ||T1||/||T2|| : 7.0989 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 | | 0.986541 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.043176 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.053613 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.033959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027898 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4526144697 12.3162662350 2 1.2492959027 33.9950707998 3 1.6971491355 46.1817771866 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.456862834029408 @@ 3 2 -197.660181401083150 @@ 3 3 -197.212328168305532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3330 % Double Excitation Contribution (+/-): 0.1954 % / 0.4716 % ||T1||/||T2|| : 12.2037 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 | | 0.979170 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.016873 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024681 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018831 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.022820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9575 % Double Excitation Contribution (+/-): 0.3235 % / 0.7190 % ||T1||/||T2|| : 9.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.966801 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.022426 | | 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021105 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.021777 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.025773 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.021062 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.024662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3847 % Double Excitation Contribution (+/-): 0.1884 % / 0.4269 % ||T1||/||T2|| : 12.7088 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 | | 0.968846 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.017921 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.017516 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.016616 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021745 | | 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.016561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015689 ******************************************************************************* -------------------------- 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 1.4913590345 40.5819436818 2 1.5026952211 40.8904170126 3 1.7148314032 46.6629361667 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.418118269301829 @@ 4 2 -197.406782082639126 @@ 4 3 -197.194645900607100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2937 % Double Excitation Contribution : 1.7063 % ||T1||/||T2|| : 7.5898 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 | | 0.682452 | | 7 6 | 1 1 | 8 | | -0.682452 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.029831 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.029831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9825 % Double Excitation Contribution : 2.0175 % ||T1||/||T2|| : 6.9690 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 | | 0.687906 | | 7 6 | 1 1 | 8 | | 0.687906 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.033384 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.031550 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0747 % Double Excitation Contribution : 3.9253 % ||T1||/||T2|| : 4.9473 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 | | -0.678975 | | 3 2 | 1 1 | 3 | | 0.678975 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.041486 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.061427 | | 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.041046 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.041486 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.061427 | | 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.041046 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.041486 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.041486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039625 ******************************************************************************* -------------------------- 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 1.4451379244 39.3242032962 2 1.4920524640 40.6008128598 3 1.6935337414 46.0833973107 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.464339379403839 @@ 4 2 -197.417424839748634 @@ 4 3 -197.215943562331717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5188 % Double Excitation Contribution (+/-): 0.1567 % / 0.3246 % ||T1||/||T2|| : 14.3803 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 | | 0.231416 | | 3 2 | 1 1 | 3 | | 0.231416 | | 6 7 | 1 1 | 10 | | 0.666277 | | 7 6 | 1 1 | 8 | | 0.666277 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004792 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004424 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003339 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008680 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005258 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004339 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005323 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.003896 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004792 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005323 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.003896 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004339 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005191 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003615 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.004929 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004424 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.003339 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008680 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005258 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.004929 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005191 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003615 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.002838 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.002838 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003072 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003978 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003072 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003887 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006790 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003497 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006790 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003887 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003497 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.007964 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003298 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007540 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004486 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006123 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.002832 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008312 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005754 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.003957 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004293 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.005682 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.002969 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.002832 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.002913 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002874 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004293 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.005682 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.002969 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.002913 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002874 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006123 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008312 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005754 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003298 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007540 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.007964 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004486 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.003957 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003648 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003239 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003648 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003239 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013096 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.012780 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005245 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.005039 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007899 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008773 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003482 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009127 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010160 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004980 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011135 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004303 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011135 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006403 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005039 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007899 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004303 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006403 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008773 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003482 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013096 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.012780 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009127 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010160 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005245 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004980 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003939 | | 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002955 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005758 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003978 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009335 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003939 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005095 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.003788 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009335 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005095 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005758 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003978 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.003788 | | 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.002775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3190 % Double Excitation Contribution (+/-): 0.2175 % / 0.4635 % ||T1||/||T2|| : 12.0768 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 | | -0.686188 | | 7 6 | 1 1 | 8 | | 0.686188 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004987 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.005415 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.011729 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007235 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004131 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006042 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004131 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004987 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006042 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004131 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004131 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005472 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003761 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003761 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.005415 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.011729 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007235 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003761 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005472 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003761 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.016417 | | 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.004955 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.005221 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.003656 | | 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.004955 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003656 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004996 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.008888 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003999 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.008888 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.004996 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.003999 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010256 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.004350 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008305 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005084 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006395 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009535 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005965 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004141 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004492 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.005946 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.004492 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005946 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006395 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009535 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005965 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | -0.004350 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.008305 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010256 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005084 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004141 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003682 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | 0.003682 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.015253 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015019 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005963 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.005937 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.009056 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.009816 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.003968 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010571 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011670 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005688 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.013075 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.004901 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.013075 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008564 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005937 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.009056 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004901 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008564 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.009816 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003968 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.015253 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.015019 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.010571 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.011670 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005963 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005688 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005567 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.008788 | | 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003503 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005469 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.012535 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.005567 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.007240 | | 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.005255 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.012535 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.008788 | | 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.003503 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005469 | | 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.005255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3009 % Double Excitation Contribution (+/-): 0.6286 % / 1.0705 % ||T1||/||T2|| : 7.6063 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 | | -0.667557 | | 3 2 | 1 1 | 3 | | -0.667557 | | 6 7 | 1 1 | 10 | | 0.214048 | | 7 6 | 1 1 | 8 | | 0.214048 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.030611 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.030611 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.032084 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.032084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026070 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9807150509 26.6866140511 2 1.3425459371 36.5325333139 3 1.4517260898 39.5034763969 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.928762252846610 @@ 5 2 -197.566931366669053 @@ 5 3 -197.457751213976991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6696 % Double Excitation Contribution : 2.3304 % ||T1||/||T2|| : 6.4739 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 | | 0.956382 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.072053 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.054354 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.037795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9738 % Double Excitation Contribution : 2.0262 % ||T1||/||T2|| : 6.9536 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 | | -0.697177 | | 3 7 | 1 1 | 24 | | 0.697177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.034537 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.034537 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.041975 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.041975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0939 % Double Excitation Contribution : 2.9061 % ||T1||/||T2|| : 5.7802 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 | | 0.618764 | | 3 7 | 1 1 | 24 | | 0.618764 | | 5 1 | 2 2 | 8 | | -0.355400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.048963 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.048963 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042251 | | 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.034700 | | 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.034700 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034094 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8039921486 21.8777392568 2 1.2334425213 33.5636783469 3 1.2955497579 35.2537022265 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.105485155187324 @@ 5 2 -197.676034782506804 @@ 5 3 -197.613927545822577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5050 % Double Excitation Contribution (+/-): 0.1489 % / 0.3461 % ||T1||/||T2|| : 14.1776 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 | | 0.976197 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4932 % Double Excitation Contribution (+/-): 0.1908 % / 0.3160 % ||T1||/||T2|| : 14.0114 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 | | 0.678311 | | 3 7 | 1 1 | 24 | | 0.678311 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.015742 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.015742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3412 % Double Excitation Contribution (+/-): 0.2334 % / 0.4254 % ||T1||/||T2|| : 12.2793 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 | | -0.696763 | | 3 7 | 1 1 | 24 | | 0.696763 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.016271 | | 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.016271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016234 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8778472194 23.8874379658 2 1.4142271550 38.4830784760 3 1.4950378515 40.6820493855 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.031630084327730 @@ 6 2 -197.495250148723329 @@ 6 3 -197.414439452270130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9595 % Double Excitation Contribution : 3.0405 % ||T1||/||T2|| : 5.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.970211 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.055465 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.077177 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.051026 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055321 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7286 % Double Excitation Contribution : 2.2714 % ||T1||/||T2|| : 6.5594 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 | | 0.953178 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.045196 | | 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.033655 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.040210 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.039172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7228 % Double Excitation Contribution : 2.2772 % ||T1||/||T2|| : 6.5508 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 | | 0.957178 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.030391 | | 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.035093 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.044286 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.045982 | | 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.032157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030181 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8191634950 22.2905725931 2 1.3925565542 37.8933914303 3 1.4512481969 39.4904722697 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.090313808771668 @@ 6 2 -197.516920749571710 @@ 6 3 -197.458229106872466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1474 % Double Excitation Contribution (+/-): 0.2256 % / 0.6270 % ||T1||/||T2|| : 10.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.977913 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.033793 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.024356 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019171 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.026835 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022722 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3243 % Double Excitation Contribution (+/-): 0.2061 % / 0.4696 % ||T1||/||T2|| : 12.1243 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 | | 0.948793 | | 5 2 | 2 1 | 6 | | 0.279031 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.023267 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.017396 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2561 % Double Excitation Contribution (+/-): 0.2591 % / 0.4848 % ||T1||/||T2|| : 11.5510 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 | | 0.964939 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 2 1 1 | 14 6 | (-) 139 | -0.017262 | | 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.022212 | | 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.022851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017250 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8778472194 23.8874379658 2 1.4142271550 38.4830784760 3 1.4950378515 40.6820493855 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.031630084327759 @@ 7 2 -197.495250148723329 @@ 7 3 -197.414439452270130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9595 % Double Excitation Contribution : 3.0405 % ||T1||/||T2|| : 5.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.970211 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.055465 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.077177 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.051026 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055321 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7286 % Double Excitation Contribution : 2.2714 % ||T1||/||T2|| : 6.5594 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 | | 0.953178 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.040210 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.045196 | | 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.033655 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.039172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197716 Printed all double excitations greater than 0.030142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7228 % Double Excitation Contribution : 2.2772 % ||T1||/||T2|| : 6.5508 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 | | 0.957178 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.044286 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.030391 | | 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.035093 | | 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.032157 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030181 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8191634950 22.2905725931 2 1.3925565542 37.8933914303 3 1.4512481969 39.4904722697 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.090313808771668 @@ 7 2 -197.516920749571710 @@ 7 3 -197.458229106872437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1474 % Double Excitation Contribution (+/-): 0.2256 % / 0.6270 % ||T1||/||T2|| : 10.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.977913 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.033793 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.024356 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019171 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.026835 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020907 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3243 % Double Excitation Contribution (+/-): 0.2061 % / 0.4696 % ||T1||/||T2|| : 12.1243 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 | | 0.948793 | | 5 3 | 2 1 | 7 | | 0.279031 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.017396 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.023267 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2561 % Double Excitation Contribution (+/-): 0.2591 % / 0.4848 % ||T1||/||T2|| : 11.5510 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 | | 0.964939 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.022212 | | 7 1 3 3 | 1 1 1 1 | 15 6 | (-) 140 | -0.017262 | | 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.022851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017250 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3360125986 36.3547521299 2 1.3425455405 36.5325225231 3 1.8710478146 50.9138009572 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.573464705162479 @@ 8 2 -197.566931763223778 @@ 8 3 -197.038429489205072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0751 % Double Excitation Contribution : 1.9249 % ||T1||/||T2|| : 7.1380 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 | | -0.696563 | | 3 6 | 1 1 | 8 | | 0.696569 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.033999 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.033999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9738 % Double Excitation Contribution : 2.0262 % ||T1||/||T2|| : 6.9536 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 | | 0.697168 | | 3 6 | 1 1 | 8 | | 0.697186 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.034537 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.034537 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029849 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2019 % Double Excitation Contribution : 3.7981 % ||T1||/||T2|| : 5.0328 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 | | 0.691875 | | 7 2 | 1 1 | 3 | | -0.691656 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.057559 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.039539 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.039550 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.057536 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.042399 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.042410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038977 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2955498419 35.2537045116 2 1.3367167671 36.3739135306 3 1.8481105713 50.2896468193 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.613927461846970 @@ 8 2 -197.572760536623264 @@ 8 3 -197.061366732422186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3412 % Double Excitation Contribution (+/-): 0.2334 % / 0.4254 % ||T1||/||T2|| : 12.2793 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 | | 0.696763 | | 3 6 | 1 1 | 8 | | 0.696763 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009656 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009656 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005512 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005983 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005512 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005983 | | 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003298 | | 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003299 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.011609 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.012417 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012398 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012398 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007755 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007725 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007755 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007725 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.016047 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.016046 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.011609 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.012417 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008175 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006772 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004710 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003956 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004633 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005602 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006772 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008175 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004633 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003956 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006339 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006339 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003729 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003587 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003729 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003587 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.012378 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.010091 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.003577 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.010091 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006253 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012378 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008745 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.007387 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.007387 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011653 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008745 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005211 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004185 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004442 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004442 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005211 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004184 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004442 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003577 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006447 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003579 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.016199 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003498 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011311 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004999 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004387 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006492 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004204 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005230 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006021 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003686 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003693 | | 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003502 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003437 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003608 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003818 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005462 | | 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004093 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006447 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003579 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.016198 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011311 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.003497 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004999 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006492 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004204 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004387 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006021 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003686 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005230 | | 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003502 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003693 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003608 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003437 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003819 | | 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004093 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005602 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004710 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007339 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.006253 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.005884 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004442 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011653 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004898 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004186 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.003550 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | 0.003550 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.004898 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004186 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.005884 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.007339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2285 % Double Excitation Contribution (+/-): 0.2742 % / 0.4973 % ||T1||/||T2|| : 11.3411 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 | | -0.700687 | | 3 6 | 1 1 | 8 | | 0.700691 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.010177 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.010177 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005930 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.006674 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005930 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006674 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.012864 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.013737 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013090 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013090 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008587 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008626 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008587 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008626 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.017114 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.017113 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.012864 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.013737 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008691 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007172 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004919 | | 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004338 | | 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.005100 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.006122 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.007172 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008691 | | 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.005100 | | 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.004338 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006653 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006654 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004101 | | 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004030 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004101 | | 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004030 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.014812 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.010793 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.003555 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004081 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.010793 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.007195 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.014812 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.010170 | | 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.006408 | | 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.006407 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.012987 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.010170 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005478 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004639 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004613 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.004689 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005478 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.004639 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.004613 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004081 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006847 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003589 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.017231 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.004814 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011967 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | -0.003598 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005084 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004300 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.006785 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004300 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003742 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006178 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003742 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003745 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.007851 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.006222 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.006848 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | 0.003589 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.017231 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.011967 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004812 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | 0.003598 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005084 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006785 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004300 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004300 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006179 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003742 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003742 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003745 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.006226 | | 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.006122 | | 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.004919 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007804 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.007196 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008171 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004689 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.012988 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004042 | | 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004152 | | 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003555 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.003619 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | -0.003619 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.004042 | | 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.004151 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.008170 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.007804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.003513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4362 % Double Excitation Contribution (+/-): 0.5670 % / 0.9968 % ||T1||/||T2|| : 7.9340 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 | | 0.696383 | | 7 2 | 1 1 | 3 | | 0.696387 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.028280 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.029590 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.028280 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.029590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025010 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.9094773037658115 Iter. 1: Coupled cluster CCSD energy : -198.9123817948793089 Iter. 2: Coupled cluster CCSD energy : -198.9166563634615841 Iter. 3: Coupled cluster CCSD energy : -198.9167288976619261 Iter. 4: Coupled cluster CCSD energy : -198.9167763649125504 Iter. 5: Coupled cluster CCSD energy : -198.9167710651333607 Iter. 6: Coupled cluster CCSD energy : -198.9167677191093446 Iter. 7: Coupled cluster CCSD energy : -198.9167672398347690 Iter. 8: Coupled cluster CCSD energy : -198.9167671678463591 Iter. 9: Coupled cluster CCSD energy : -198.9167671618129702 CCSD energy converged to within 0.10D-07 is -198.916767161813 Final 2-norm of the CC vector function: 3.66869828D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9094773038 Total CCSD energy: -198.9167671618 +--------------------------------------------+ ! 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 1.1744323288 31.9579293275 2 1.1744431355 31.9582233924 3 1.3224215404 35.9849206226 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.742334833014098 @@ 1 2 -197.742324026328163 @@ 1 3 -197.594345621441562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2792 % Double Excitation Contribution : 98.7208 % ||T1||/||T2|| : 0.1138 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 | | -0.078833 | | 7 7 | 1 1 | 23 | | 0.078833 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.641631 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.208064 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.641631 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.208064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.022620 Printed all double excitations greater than 0.198717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5437 % Double Excitation Contribution : 75.4563 % ||T1||/||T2|| : 0.5703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.478305 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.556662 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.175210 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.556662 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.175210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.099083 Printed all double excitations greater than 0.173731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7847 % Double Excitation Contribution : 13.2153 % ||T1||/||T2|| : 2.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.916402 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.162658 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.162658 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.122022 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.075218 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.101763 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.101763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.186317 Printed all double excitations greater than 0.072706 -------------------------- 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 1.2145192039 33.0487486873 2 1.3801396542 37.5555103943 3 1.4422895010 39.2466937550 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.702247957928876 @@ 1 2 -197.536627507595739 @@ 1 3 -197.474477660764904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.1894 % / 0.8398 % ||T1||/||T2|| : 9.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.946711 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.026822 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5507 % Double Excitation Contribution (+/-): 0.1287 % / 0.3206 % ||T1||/||T2|| : 14.8851 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 | | 0.291740 | | 3 3 | 1 1 | 13 | | 0.291740 | | 5 5 | 1 1 | 15 | | -0.225787 | | 6 6 | 1 1 | 21 | | 0.605260 | | 7 7 | 1 1 | 23 | | 0.605260 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.003803 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003577 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003141 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005247 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004804 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005247 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004804 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004643 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002896 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005209 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003370 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007443 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003745 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002896 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007443 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003745 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005209 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003370 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003418 | | 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002761 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005568 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003469 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003418 | | 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002761 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005568 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003469 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012276 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005071 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004243 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.006978 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004239 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005460 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004194 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004670 | | 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.002914 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004072 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004670 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004072 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010124 | | 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002731 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005209 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005209 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.005353 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003621 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003621 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005071 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004243 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.006978 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004239 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005460 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004670 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004072 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004194 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004670 | | 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.002914 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004072 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005209 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010124 | | 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002731 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005209 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003621 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.005353 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003621 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005066 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005066 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007490 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003357 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006099 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008213 | | 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002705 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.010883 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.008849 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006702 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007820 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008213 | | 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002705 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.010883 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.008849 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006702 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007820 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003891 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.010648 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003025 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002699 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.010648 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003025 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002699 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006369 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002902 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003072 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.008589 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003159 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006641 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002902 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003072 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006641 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.008589 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003159 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.005979 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003156 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002717 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003326 | | 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002764 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003326 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006694 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002756 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002756 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.005979 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003156 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002717 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003326 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003326 | | 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002764 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006694 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002756 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.002681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4876 % Double Excitation Contribution (+/-): 0.1224 % / 0.3900 % ||T1||/||T2|| : 13.9344 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 | | -0.248821 | | 3 3 | 1 1 | 13 | | 0.248821 | | 6 6 | 1 1 | 21 | | -0.659858 | | 7 7 | 1 1 | 23 | | 0.659858 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014316 ******************************************************************************* -------------------------- 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 0.5203203921 14.1586381020 2 1.2720605316 34.6145278633 3 1.7179106818 46.7467276018 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.396446769701328 @@ 2 2 -197.644706630227432 @@ 2 3 -197.198856479979383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4122 % Double Excitation Contribution : 2.5878 % ||T1||/||T2|| : 6.1353 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 | | 0.972122 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.047773 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.033004 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.033113 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.066742 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.039700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3834 % Double Excitation Contribution : 4.6166 % ||T1||/||T2|| : 4.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.957269 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.054775 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.078006 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056786 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.055995 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.073351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195329 Printed all double excitations greater than 0.042972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3251 % Double Excitation Contribution : 3.6749 % ||T1||/||T2|| : 5.1197 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 | | 0.976944 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040142 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.093697 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.050163 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.060113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038340 ******************************************************************************* -------------------------- 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 0.4501316964 12.2487065352 2 1.2435324221 33.8382385152 3 1.6887525918 45.9532956109 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.466635465435900 @@ 2 2 -197.673234739716662 @@ 2 3 -197.228014570019354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1638 % / 0.6081 % ||T1||/||T2|| : 11.3382 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 | | 0.977806 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027697 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.029309 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6923 % Double Excitation Contribution (+/-): 0.2735 % / 1.0342 % ||T1||/||T2|| : 8.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.963334 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.028513 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029948 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.023583 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.025479 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.024144 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.035311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7637 % Double Excitation Contribution (+/-): 0.1733 % / 1.0630 % ||T1||/||T2|| : 8.9379 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 | | 0.964481 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.032298 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.060076 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.023157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022238 ******************************************************************************* -------------------------- 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 0.5203203921 14.1586381020 2 1.2720605316 34.6145278633 3 1.7179106818 46.7467276018 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.396446769701356 @@ 3 2 -197.644706630227432 @@ 3 3 -197.198856479979383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4122 % Double Excitation Contribution : 2.5878 % ||T1||/||T2|| : 6.1353 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 | | 0.972122 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.047773 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.033113 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.066742 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.039700 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.033004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3834 % Double Excitation Contribution : 4.6166 % ||T1||/||T2|| : 4.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.957269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.055995 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056786 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.078006 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.054775 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.073351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195329 Printed all double excitations greater than 0.042972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3251 % Double Excitation Contribution : 3.6749 % ||T1||/||T2|| : 5.1197 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 | | 0.976944 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040142 | | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.050163 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.093697 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.060113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038340 ******************************************************************************* -------------------------- 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 0.4501316964 12.2487065352 2 1.2435324221 33.8382385152 3 1.6887525918 45.9532956109 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.466635465435900 @@ 3 2 -197.673234739716662 @@ 3 3 -197.228014570019354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2281 % Double Excitation Contribution (+/-): 0.1638 % / 0.6081 % ||T1||/||T2|| : 11.3382 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 | | 0.977806 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.029309 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019701 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6923 % Double Excitation Contribution (+/-): 0.2735 % / 1.0342 % ||T1||/||T2|| : 8.6873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.963334 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.023583 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.025479 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029948 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.028513 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.024144 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.035311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7637 % Double Excitation Contribution (+/-): 0.1733 % / 1.0630 % ||T1||/||T2|| : 8.9379 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 | | 0.964481 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.032298 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.060076 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.023157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022238 ******************************************************************************* -------------------------- 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 1.1744319383 31.9579187020 2 1.4897345845 40.5377401484 3 1.5032580890 40.9057334267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.742335223496127 @@ 4 2 -197.427032577359569 @@ 4 3 -197.413509072806733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6795 % Double Excitation Contribution : 99.3205 % ||T1||/||T2|| : 0.0827 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 | | -0.057456 | | 7 6 | 1 1 | 8 | | -0.057456 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.935252 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.246092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.016486 Printed all double excitations greater than 0.199319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0605 % Double Excitation Contribution : 1.9395 % ||T1||/||T2|| : 7.1106 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 | | 0.676166 | | 7 6 | 1 1 | 8 | | -0.676166 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.029117 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.029117 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.027883 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.027883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0781 % Double Excitation Contribution : 2.9219 % ||T1||/||T2|| : 5.7640 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 | | 0.679184 | | 7 6 | 1 1 | 8 | | 0.679184 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.072306 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.039458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034187 ******************************************************************************* -------------------------- 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 1.1426132766 31.0920888717 2 1.4422891238 39.2466834903 3 1.4908659378 40.5685258384 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.774153885257903 @@ 4 2 -197.474478037986927 @@ 4 3 -197.425901224034845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5046 % Double Excitation Contribution (+/-): 0.1532 % / 97.3422 % ||T1||/||T2|| : 0.1603 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 | | 0.110271 | | 7 6 | 1 1 | 8 | | -0.110271 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.935849 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.201153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.031652 Printed all double excitations greater than 0.197479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4876 % Double Excitation Contribution (+/-): 0.1224 % / 0.3900 % ||T1||/||T2|| : 13.9345 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 | | 0.248821 | | 3 2 | 1 1 | 3 | | 0.248821 | | 6 7 | 1 1 | 10 | | 0.659858 | | 7 6 | 1 1 | 8 | | 0.659858 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005386 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003791 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005697 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008482 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.003906 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004245 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004913 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004318 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004167 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003135 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005386 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004318 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004167 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004913 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007448 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003900 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005652 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003791 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005697 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008482 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.003906 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004245 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003135 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005652 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007448 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003900 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003557 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003557 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003523 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004041 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003523 | | 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.003015 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004169 | | 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.002880 | | 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.003015 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004169 | | 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.002880 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010507 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009493 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.003991 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006740 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003355 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003105 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006599 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006061 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006002 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004198 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006574 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003714 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003340 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003355 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.003887 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003746 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003105 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004198 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006574 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003714 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003340 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.003887 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003746 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006740 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.006599 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006061 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009493 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010507 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.003991 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006002 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005338 | | 5 6 3 1 | 6 1 1 1 | 11 1 | (-) 636 | -0.002962 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003127 | | 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003106 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003860 | | 7 5 1 2 | 1 1 1 1 | 1 5 | (-) 702 | 0.002962 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005338 | | 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.002993 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003127 | | 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.002993 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003860 | | 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003106 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003305 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002988 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003305 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.012072 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.012701 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005038 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003616 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007436 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007410 | | 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.002885 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007622 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009876 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003448 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011558 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003817 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011558 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006243 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003616 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007436 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003817 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006243 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007410 | | 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.002885 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.012072 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.012701 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007622 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009876 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005038 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003448 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004248 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003070 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.010234 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004067 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.010234 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004067 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004248 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.002863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.1668 % / 0.6951 % ||T1||/||T2|| : 10.7252 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 | | -0.677852 | | 7 6 | 1 1 | 8 | | 0.677852 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.034837 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.019360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018567 ******************************************************************************* -------------------------- 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 0.9784883982 26.6260237487 2 1.3416528157 36.5082302438 3 1.4524259969 39.5225218388 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.938278763602653 @@ 5 2 -197.575114346135962 @@ 5 3 -197.464341164888992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9342 % Double Excitation Contribution : 3.0658 % ||T1||/||T2|| : 5.6230 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 | | 0.952030 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092892 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.059668 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5179 % Double Excitation Contribution : 2.4821 % ||T1||/||T2|| : 6.2680 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 | | -0.694517 | | 3 7 | 1 1 | 24 | | 0.694517 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.034768 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.034768 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045832 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6911 % Double Excitation Contribution : 4.3089 % ||T1||/||T2|| : 4.7125 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 | | 0.611566 | | 3 7 | 1 1 | 24 | | 0.611566 | | 5 1 | 2 2 | 8 | | -0.356978 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.047868 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.047868 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042360 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042360 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.069657 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.069657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041516 ******************************************************************************* -------------------------- 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 0.7989413272 21.7402994156 2 1.2295753072 33.4584460984 3 1.2918514898 35.1530672300 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.117825834614592 @@ 5 2 -197.687191854646585 @@ 5 3 -197.624915672056090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4123 % Double Excitation Contribution (+/-): 0.1301 % / 0.4576 % ||T1||/||T2|| : 13.0057 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 | | 0.974722 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2433 % Double Excitation Contribution (+/-): 0.1680 % / 0.5887 % ||T1||/||T2|| : 11.4523 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 | | 0.676135 | | 3 7 | 1 1 | 24 | | 0.676135 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.032977 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.032977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5969 % Double Excitation Contribution (+/-): 0.1923 % / 1.2108 % ||T1||/||T2|| : 8.3828 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 | | -0.693482 | | 3 7 | 1 1 | 24 | | 0.693482 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.057807 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.057807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023691 ******************************************************************************* -------------------------- 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 0.8675003435 23.6058851483 2 1.4044568624 38.2172152885 3 1.4897464192 40.5380621885 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.049266818348940 @@ 6 2 -197.512310299434461 @@ 6 3 -197.427020742603531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7306 % Double Excitation Contribution : 5.2694 % ||T1||/||T2|| : 4.2400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.958097 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075992 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.135347 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.059334 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.069581 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194659 Printed all double excitations greater than 0.045910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0201 % Double Excitation Contribution : 3.9799 % ||T1||/||T2|| : 4.9119 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 | | 0.944401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.072821 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.072436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4524 % Double Excitation Contribution : 3.5476 % ||T1||/||T2|| : 5.2142 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 | | 0.946631 | | 5 2 | 2 1 | 6 | | 0.200563 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069314 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.042783 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.048907 | | 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037670 ******************************************************************************* -------------------------- 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 0.8137203737 22.1424577288 2 1.3836012515 37.6497052473 3 1.4447532014 39.3137344522 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.103046788091291 @@ 6 2 -197.533165910337743 @@ 6 3 -197.472013960399153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.1716 % / 0.9481 % ||T1||/||T2|| : 9.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.975664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.051907 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.028433 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023488 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032975 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0076 % Double Excitation Contribution (+/-): 0.1851 % / 0.8073 % ||T1||/||T2|| : 9.9880 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 | | 0.949192 | | 5 2 | 2 1 | 6 | | 0.280645 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.038868 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.021692 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3952 % Double Excitation Contribution (+/-): 0.2520 % / 1.3527 % ||T1||/||T2|| : 7.8304 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 | | 0.960367 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.079217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 ******************************************************************************* -------------------------- 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 0.8675003435 23.6058851483 2 1.4044568624 38.2172152885 3 1.4897464192 40.5380621885 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.049266818348940 @@ 7 2 -197.512310299434461 @@ 7 3 -197.427020742603531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7306 % Double Excitation Contribution : 5.2694 % ||T1||/||T2|| : 4.2400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.958097 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075992 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.135347 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.059334 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.069581 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194659 Printed all double excitations greater than 0.045910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0201 % Double Excitation Contribution : 3.9799 % ||T1||/||T2|| : 4.9119 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 | | 0.944401 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.072821 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.072436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4524 % Double Excitation Contribution : 3.5476 % ||T1||/||T2|| : 5.2142 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 | | 0.946631 | | 5 3 | 2 1 | 7 | | 0.200563 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.042783 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069314 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.048907 | | 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037670 ******************************************************************************* -------------------------- 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 0.8137203737 22.1424577288 2 1.3836012515 37.6497052473 3 1.4447532014 39.3137344522 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.103046788091291 @@ 7 2 -197.533165910337743 @@ 7 3 -197.472013960399153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.1716 % / 0.9481 % ||T1||/||T2|| : 9.3975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.975664 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.051907 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.028433 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023488 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032975 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0076 % Double Excitation Contribution (+/-): 0.1851 % / 0.8073 % ||T1||/||T2|| : 9.9880 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 | | 0.949192 | | 5 3 | 2 1 | 7 | | 0.280645 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.038868 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.021692 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3952 % Double Excitation Contribution (+/-): 0.2520 % / 1.3527 % ||T1||/||T2|| : 7.8304 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 | | 0.960367 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.079217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3296132133 36.1806159989 2 1.3416528159 36.5082302503 3 1.3849755254 37.6871011442 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.587153948471610 @@ 8 2 -197.575114345894093 @@ 8 3 -197.531791636369462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7304 % Double Excitation Contribution : 12.2696 % ||T1||/||T2|| : 2.6740 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 | | -0.658748 | | 3 6 | 1 1 | 8 | | 0.658749 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.219146 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.219146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.187329 Printed all double excitations greater than 0.070056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5179 % Double Excitation Contribution : 2.4821 % ||T1||/||T2|| : 6.2680 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 | | 0.694517 | | 3 6 | 1 1 | 8 | | 0.694517 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.034768 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.034768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0104 % Double Excitation Contribution : 87.9896 % ||T1||/||T2|| : 0.3695 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 | | -0.238024 | | 3 6 | 1 1 | 8 | | 0.238024 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.644322 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.644322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.069312 Printed all double excitations greater than 0.187606 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2918511755 35.1530586782 2 1.3337717843 36.2937764700 3 1.3874941909 37.7556375179 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.624915986327068 @@ 8 2 -197.582995377548770 @@ 8 3 -197.529272970903492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5969 % Double Excitation Contribution (+/-): 0.1923 % / 1.2108 % ||T1||/||T2|| : 8.3828 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 | | 0.693483 | | 3 6 | 1 1 | 8 | | 0.693483 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.057805 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.057805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1075 % Double Excitation Contribution (+/-): 0.2350 % / 0.6575 % ||T1||/||T2|| : 10.5380 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 | | -0.698900 | | 3 6 | 1 1 | 8 | | 0.698900 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009929 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.009929 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005321 | | 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.006153 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005321 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006153 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.011926 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.014316 | | 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012655 | | 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.012655 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007266 | | 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007609 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007266 | | 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007609 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.017429 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.017429 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.011926 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.014316 | | 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008538 | | 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006136 | | 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006136 | | 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008538 | | 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006440 | | 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006440 | | 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.015667 | | 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.008519 | | 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.003943 | | 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008519 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.005761 | | 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.015667 | | 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.004098 | | 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.009075 | | 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.004098 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010839 | | 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.009075 | | 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.004933 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.003930 | | 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.003820 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.004184 | | 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.004933 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.003930 | | 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.003820 | | 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003943 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005169 | | 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.005079 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.016279 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.016889 | | 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | 0.005598 | | 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010054 | | 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | 0.005064 | | 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | -0.004166 | | 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005909 | | 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004857 | | 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005743 | | 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004857 | | 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004197 | | 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.010123 | | 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004197 | | 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.004025 | | 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003953 | | 5 5 2 7 | 3 2 1 1 | 7 15 | (-) 548 | 0.003888 | | 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003953 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.006713 | | 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.008791 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.013497 | | 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.011711 | | 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | 0.004790 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.005169 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | 0.005079 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.016279 | | 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.010054 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.016889 | | 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.005064 | | 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.005598 | | 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | 0.004166 | | 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005909 | | 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005743 | | 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004857 | | 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004857 | | 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.010123 | | 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004197 | | 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004197 | | 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.004025 | | 5 5 3 6 | 1 4 1 1 | 6 16 | (-) 927 | -0.003888 | | 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003953 | | 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003953 | | 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.008791 | | 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.011710 | | 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | -0.004790 | | 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011309 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005761 | | 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010613 | | 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004184 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010839 | | 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004714 | | 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.004093 | | 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004098 | | 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | -0.004093 | | 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004098 | | 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.004714 | | 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010613 | | 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.003779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4631 % Double Excitation Contribution (+/-): 0.1348 % / 87.4020 % ||T1||/||T2|| : 0.3773 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 | | 0.226926 | | 3 6 | 1 1 | 8 | | 0.226926 | | 6 3 | 1 1 | 5 | | 0.101755 | | 7 2 | 1 1 | 3 | | 0.101755 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.642505 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.642505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.070606 Printed all double excitations greater than 0.187122 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.9167671618129702 Iter. 1: Coupled cluster CC3 energy : -198.9212727335283262 Iter. 2: Coupled cluster CC3 energy : -198.9211684580333497 Iter. 3: Coupled cluster CC3 energy : -198.9212739772802365 Iter. 4: Coupled cluster CC3 energy : -198.9212713562637589 Iter. 5: Coupled cluster CC3 energy : -198.9212698178442906 Iter. 6: Coupled cluster CC3 energy : -198.9212697187533934 Iter. 7: Coupled cluster CC3 energy : -198.9212697792525262 Iter. 8: Coupled cluster CC3 energy : -198.9212697746661433 CC3 energy converged to within 0.10D-07 is -198.921269774666 Final 2-norm of the CC vector function: 5.23477264D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9167671618 Total CC3 energy: -198.9212697747 +--------------------------------------------+ ! 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= 1.322422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0398093444 28.2946515745 2 1.0574416243 28.7744503184 3 1.3092070236 35.6253353294 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.881460430306902 @@ 1 2 -197.863828150368619 @@ 1 3 -197.612062751070710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6222 % Double Excitation Contribution : 99.3778 % ||T1||/||T2|| : 0.0791 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 | | -0.054258 | | 7 7 | 1 1 | 23 | | 0.054258 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.653188 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209459 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.653188 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.015776 Printed all double excitations greater than 0.199377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6193 % Double Excitation Contribution : 91.3807 % ||T1||/||T2|| : 0.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.279550 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.619659 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.197001 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.619659 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.197001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.058717 Printed all double excitations greater than 0.191187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7320 % Double Excitation Contribution : 10.2680 % ||T1||/||T2|| : 2.9562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.930441 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.094287 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.094287 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.153159 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.088190 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.092935 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.092935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.189454 Printed all double excitations greater than 0.064087 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= 1.309207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040166 28.304365 2 1.057757 28.783036 3 1.309229 35.625942 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.612040467515186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6230 % Double Excitation Contribution : 99.3770 % ||T1||/||T2|| : 0.0792 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 | | -0.054294 | | 7 7 | 1 1 | 23 | | 0.054294 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.653144 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209485 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.653144 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.015786 Printed all double excitations greater than 0.199376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6366 % Double Excitation Contribution : 91.3634 % ||T1||/||T2|| : 0.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.279842 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.619570 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.196998 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.619570 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.196998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.058776 Printed all double excitations greater than 0.191168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7315 % Double Excitation Contribution : 10.2685 % ||T1||/||T2|| : 2.9561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.930441 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.094369 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.094369 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.153113 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.088170 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.092925 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.092925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.189453 Printed all double excitations greater than 0.064089 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= 1.057757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046550 28.478071 2 1.063412 28.936912 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= 1.063412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046414 28.474381 2 1.063293 28.933669 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= 1.063293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046417 28.474456 2 1.063295 28.933732 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.857974644210685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6426 % Double Excitation Contribution : 99.3574 % ||T1||/||T2|| : 0.0804 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 | | -0.055184 | | 7 7 | 1 1 | 23 | | 0.055184 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.652387 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209819 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.652387 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.016032 Printed all double excitations greater than 0.199356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9583 % Double Excitation Contribution : 91.0417 % ||T1||/||T2|| : 0.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.285112 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.617949 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.196828 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.617949 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.196828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.059861 Printed all double excitations greater than 0.190832 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046824 28.485533 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046815 28.485278 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.874455045048506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6439 % Double Excitation Contribution : 99.3561 % ||T1||/||T2|| : 0.0805 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 | | -0.055240 | | 7 7 | 1 1 | 23 | | 0.055240 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.652345 | | 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209843 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.652345 | | 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.016048 Printed all double excitations greater than 0.199355 -------------------------- 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= 1.442290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2150510726 33.0632215722 2 1.3796228846 37.5414483785 3 1.4416929706 39.2304613361 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.706218702029986 @@ 1 2 -197.541646890038464 @@ 1 3 -197.479576804056279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8668 % Double Excitation Contribution (+/-): 0.2072 % / 0.9260 % ||T1||/||T2|| : 9.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.945803 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028650 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5098 % Double Excitation Contribution (+/-): 0.1366 % / 0.3536 % ||T1||/||T2|| : 14.2480 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 | | 0.296409 | | 3 3 | 1 1 | 13 | | 0.296409 | | 5 5 | 1 1 | 15 | | -0.223894 | | 6 6 | 1 1 | 21 | | 0.603036 | | 7 7 | 1 1 | 23 | | 0.603036 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003688 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003368 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005235 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004739 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005235 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004739 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004180 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005476 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007468 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003945 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007468 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003945 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005476 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003505 | | 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005685 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003511 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003505 | | 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005685 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003511 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012452 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005146 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004509 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007332 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003007 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004835 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005622 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004302 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 | | 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003260 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004213 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004213 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010930 | | 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005265 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005265 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006582 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005146 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004509 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007332 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003007 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004835 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005622 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004213 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004302 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 | | 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003260 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004213 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005265 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010930 | | 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005265 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006582 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005022 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005022 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007997 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006347 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008371 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011694 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009711 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006922 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008124 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008371 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011694 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009711 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006922 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008124 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011953 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003190 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002808 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011953 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003190 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002808 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006364 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003097 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009092 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007069 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003097 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007069 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009092 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006172 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003367 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002830 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003357 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003357 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007156 | | 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002904 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006172 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003367 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002830 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003357 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003357 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007156 | | 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002904 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.002801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4423 % Double Excitation Contribution (+/-): 0.1372 % / 0.4205 % ||T1||/||T2|| : 13.3527 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 | | -0.256033 | | 3 3 | 1 1 | 13 | | 0.256033 | | 6 6 | 1 1 | 21 | | -0.656920 | | 7 7 | 1 1 | 23 | | 0.656920 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014936 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= 1.441693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215051 33.063213 2 1.379623 37.541445 3 1.441693 39.230456 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.479576991043672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8668 % Double Excitation Contribution (+/-): 0.2072 % / 0.9260 % ||T1||/||T2|| : 9.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.945803 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028650 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5098 % Double Excitation Contribution (+/-): 0.1366 % / 0.3536 % ||T1||/||T2|| : 14.2480 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 | | 0.296409 | | 3 3 | 1 1 | 13 | | 0.296409 | | 5 5 | 1 1 | 15 | | -0.223894 | | 6 6 | 1 1 | 21 | | 0.603036 | | 7 7 | 1 1 | 23 | | 0.603036 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003688 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003368 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005235 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004739 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005235 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004739 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004180 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005476 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007468 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003945 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007468 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003945 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005476 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003505 | | 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005685 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003511 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003505 | | 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005685 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003511 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012452 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005146 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004509 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007332 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003007 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004835 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005622 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004302 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 | | 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003260 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004213 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004213 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010930 | | 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005265 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005265 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006582 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005146 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004509 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007332 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003007 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004835 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005622 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004213 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004302 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 | | 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003260 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004213 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005265 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010930 | | 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005265 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006582 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005022 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005022 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007997 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006347 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008371 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011694 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009711 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006922 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008124 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008371 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011694 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009711 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006922 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008124 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011953 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003190 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002808 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011953 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003190 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002808 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006364 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003097 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009092 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007069 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003097 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007069 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009092 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006172 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003367 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002830 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003357 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003357 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007156 | | 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002904 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006172 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003367 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002830 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003357 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003357 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007156 | | 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002904 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.002801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4423 % Double Excitation Contribution (+/-): 0.1372 % / 0.4205 % ||T1||/||T2|| : 13.3527 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 | | -0.256033 | | 3 3 | 1 1 | 13 | | 0.256033 | | 6 6 | 1 1 | 21 | | -0.656920 | | 7 7 | 1 1 | 23 | | 0.656920 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014936 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= 1.379623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215061 33.063501 2 1.379632 37.541684 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.541638228276184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8679 % Double Excitation Contribution (+/-): 0.2070 % / 0.9251 % ||T1||/||T2|| : 9.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.945804 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028636 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5103 % Double Excitation Contribution (+/-): 0.1364 % / 0.3532 % ||T1||/||T2|| : 14.2553 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 | | 0.296370 | | 3 3 | 1 1 | 13 | | 0.296370 | | 5 5 | 1 1 | 15 | | -0.223965 | | 6 6 | 1 1 | 21 | | 0.603044 | | 7 7 | 1 1 | 23 | | 0.603044 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003686 | | 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003367 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005234 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004738 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005234 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004738 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004187 | | 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005470 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007463 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003940 | | 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007463 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003940 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005470 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003506 | | 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005683 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003510 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003506 | | 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005683 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003510 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012447 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005145 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004504 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007331 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002997 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004825 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005621 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004300 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 | | 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003258 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004212 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004212 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010927 | | 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005264 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005264 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006577 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005145 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004504 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007331 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002997 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004825 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005621 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004212 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004300 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 | | 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003258 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004212 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005264 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010927 | | 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005264 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006577 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005018 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005018 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007994 | | 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006348 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008368 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011686 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009702 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006920 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008120 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008368 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011686 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009702 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006920 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008120 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011934 | | 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003189 | | 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002803 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011934 | | 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003189 | | 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002803 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006361 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 | | 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003096 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009080 | | 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007059 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 | | 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003096 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007059 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009080 | | 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006171 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003364 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002829 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003356 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003356 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007154 | | 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002902 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006171 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003364 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002829 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003356 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003356 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007154 | | 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002902 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002799 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.215061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.215082 33.064077 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.706187282833952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2064 % / 0.9226 % ||T1||/||T2|| : 9.3582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.945842 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028584 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021251 ******************************************************************************* -------------------------- 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= 1.717911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202677678 14.1572061222 2 1.2728326166 34.6355373653 3 1.7069686381 46.4489794444 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.401002006847108 @@ 2 2 -197.648437158065661 @@ 2 3 -197.214301136612676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1488 % Double Excitation Contribution : 2.8512 % ||T1||/||T2|| : 5.8372 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 | | 0.970179 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049635 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034553 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034845 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073912 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4266 % Double Excitation Contribution : 5.5734 % ||T1||/||T2|| : 4.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.950499 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059215 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.088018 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064476 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.068392 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.082357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9377 % Double Excitation Contribution : 37.0623 % ||T1||/||T2|| : 1.3031 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 | | 0.787617 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.306843 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.481304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.158667 Printed all double excitations greater than 0.121758 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= 1.706969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520269 14.157233 2 1.272831 34.635489 3 1.707055 46.451343 Converged root to diff. -0.000087 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.214214289744007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1490 % Double Excitation Contribution : 2.8510 % ||T1||/||T2|| : 5.8374 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 | | 0.970182 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049636 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034551 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034845 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073899 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4289 % Double Excitation Contribution : 5.5711 % ||T1||/||T2|| : 4.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.950516 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059206 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.088007 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064462 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.068362 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.082337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2806 % Double Excitation Contribution : 36.7194 % ||T1||/||T2|| : 1.3128 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 | | 0.789779 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.305149 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.478965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.159098 Printed all double excitations greater than 0.121193 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= 1.272831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520360 14.159719 2 1.272743 34.633092 Converged root to diff. 0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.648527029160732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1709 % Double Excitation Contribution : 2.8291 % ||T1||/||T2|| : 5.8606 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 | | 0.970366 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049512 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034397 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034677 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073346 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5245 % Double Excitation Contribution : 5.4755 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.951231 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.058824 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.087025 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063678 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.067085 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.081488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520523 14.164149 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520523 14.164148 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.400746891070384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2009 % Double Excitation Contribution : 2.7991 % ||T1||/||T2|| : 5.8928 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 | | 0.970615 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049337 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034196 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034454 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.072575 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033461 ******************************************************************************* -------------------------- 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= 1.688753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4503655617 12.2550703342 2 1.2444065958 33.8620259914 3 1.6744656176 45.5645272661 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.470904212971078 @@ 2 2 -197.676863178879387 @@ 2 3 -197.246804157096420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1746 % / 0.6737 % ||T1||/||T2|| : 10.8111 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 | | 0.976695 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029256 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032781 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.3212 % / 1.2548 % ||T1||/||T2|| : 7.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.959306 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031544 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034117 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025420 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.033199 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026697 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4711 % Double Excitation Contribution (+/-): 0.3980 % / 18.1309 % ||T1||/||T2|| : 2.0969 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 | | 0.872020 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.256960 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.310447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.180523 Printed all double excitations greater than 0.086090 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= 1.674466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450360 12.254920 2 1.244382 33.861366 3 1.674597 45.568114 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= 1.674597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450360 12.254922 2 1.244383 33.861372 3 1.674597 45.568103 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.246672765685446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1746 % / 0.6736 % ||T1||/||T2|| : 10.8113 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 | | 0.976698 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029256 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032778 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.3212 % / 1.2547 % ||T1||/||T2|| : 7.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.959313 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031544 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034117 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025419 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.033190 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026695 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7193 % Double Excitation Contribution (+/-): 0.3949 % / 17.8858 % ||T1||/||T2|| : 2.1143 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 | | 0.873406 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.255055 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.308343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.180797 Printed all double excitations greater than 0.085512 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= 1.244383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450437 12.257017 2 1.244310 33.859390 Converged root to diff. 0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.676960062187817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1586 % Double Excitation Contribution (+/-): 0.1737 % / 0.6677 % ||T1||/||T2|| : 10.8557 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 | | 0.976817 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029111 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032484 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution (+/-): 0.3165 % / 1.2323 % ||T1||/||T2|| : 7.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.959754 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031260 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033703 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025254 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.032394 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026452 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024890 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450583 12.260988 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450583 12.260989 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.470686702959114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1684 % Double Excitation Contribution (+/-): 0.1724 % / 0.6592 % ||T1||/||T2|| : 10.9199 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 | | 0.976986 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028907 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032039 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018239 ******************************************************************************* -------------------------- 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= 1.717911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202677678 14.1572061222 2 1.2728326166 34.6355373653 3 1.7069686381 46.4489794444 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.401002006847108 @@ 3 2 -197.648437158065661 @@ 3 3 -197.214301136612647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1488 % Double Excitation Contribution : 2.8512 % ||T1||/||T2|| : 5.8372 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 | | 0.970179 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049635 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034845 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073912 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042525 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4266 % Double Excitation Contribution : 5.5734 % ||T1||/||T2|| : 4.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.950499 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.068392 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064476 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.088018 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059215 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.082357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9377 % Double Excitation Contribution : 37.0623 % ||T1||/||T2|| : 1.3031 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 | | 0.787617 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.306843 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.481304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.158667 Printed all double excitations greater than 0.121758 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= 1.706969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520269 14.157233 2 1.272831 34.635489 3 1.707055 46.451343 Converged root to diff. -0.000087 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.214214289743978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1490 % Double Excitation Contribution : 2.8510 % ||T1||/||T2|| : 5.8374 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 | | 0.970182 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049636 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034845 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073899 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042524 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4289 % Double Excitation Contribution : 5.5711 % ||T1||/||T2|| : 4.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.950516 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.068362 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064462 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.088007 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059206 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.082337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2806 % Double Excitation Contribution : 36.7194 % ||T1||/||T2|| : 1.3128 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 | | 0.789779 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.305149 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.478965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.159098 Printed all double excitations greater than 0.121193 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= 1.272831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520360 14.159719 2 1.272743 34.633092 Converged root to diff. 0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.648527029160732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1709 % Double Excitation Contribution : 2.8291 % ||T1||/||T2|| : 5.8606 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 | | 0.970366 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049512 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034677 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073346 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042304 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5245 % Double Excitation Contribution : 5.4755 % ||T1||/||T2|| : 4.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.951231 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.067085 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063678 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.087025 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.058824 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.081488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194447 Printed all double excitations greater than 0.046800 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520523 14.164149 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520523 14.164148 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.400746891070384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2009 % Double Excitation Contribution : 2.7991 % ||T1||/||T2|| : 5.8928 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 | | 0.970615 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049337 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034454 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.072575 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042001 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033461 ******************************************************************************* -------------------------- 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= 1.688753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4503655617 12.2550703342 2 1.2444065958 33.8620259914 3 1.6744656176 45.5645272661 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.470904212971078 @@ 3 2 -197.676863178879387 @@ 3 3 -197.246804157096420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1746 % / 0.6737 % ||T1||/||T2|| : 10.8111 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 | | 0.976695 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032781 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021019 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4240 % Double Excitation Contribution (+/-): 0.3212 % / 1.2548 % ||T1||/||T2|| : 7.9027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.959306 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025420 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.033199 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034117 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031544 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026697 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4711 % Double Excitation Contribution (+/-): 0.3980 % / 18.1309 % ||T1||/||T2|| : 2.0969 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 | | 0.872020 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.256960 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.310447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.180523 Printed all double excitations greater than 0.086090 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= 1.674466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450360 12.254920 2 1.244382 33.861366 3 1.674597 45.568114 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= 1.674597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450360 12.254922 2 1.244383 33.861372 3 1.674597 45.568103 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.246672765685446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1517 % Double Excitation Contribution (+/-): 0.1746 % / 0.6736 % ||T1||/||T2|| : 10.8113 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 | | 0.976698 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032778 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021019 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.3212 % / 1.2547 % ||T1||/||T2|| : 7.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.959313 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025419 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.033190 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034117 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031544 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026695 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7193 % Double Excitation Contribution (+/-): 0.3949 % / 17.8858 % ||T1||/||T2|| : 2.1143 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 | | 0.873406 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.255055 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.308343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.180797 Printed all double excitations greater than 0.085512 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= 1.244383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450437 12.257017 2 1.244310 33.859390 Converged root to diff. 0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.676960062187817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1586 % Double Excitation Contribution (+/-): 0.1737 % / 0.6677 % ||T1||/||T2|| : 10.8557 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 | | 0.976817 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032484 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020917 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution (+/-): 0.3165 % / 1.2323 % ||T1||/||T2|| : 7.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.959754 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025254 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.032394 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033703 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031260 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026452 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024890 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450583 12.260988 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450583 12.260989 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.470686702959114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1684 % Double Excitation Contribution (+/-): 0.1724 % / 0.6592 % ||T1||/||T2|| : 10.9199 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 | | 0.976986 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032039 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020766 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018239 ******************************************************************************* -------------------------- 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= 1.503258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0347222370 28.1562243409 2 1.4895726648 40.5333340894 3 1.5024128130 40.8827322954 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.886547537690547 @@ 4 2 -197.431697109906708 @@ 4 3 -197.418856961706695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3204 % Double Excitation Contribution : 99.6796 % ||T1||/||T2|| : 0.0567 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 | | -0.038911 | | 7 6 | 1 1 | 8 | | -0.038911 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.011321 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution : 2.1061 % ||T1||/||T2|| : 6.8177 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 | | 0.673086 | | 7 6 | 1 1 | 8 | | -0.673086 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031700 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031700 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031958 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9747 % Double Excitation Contribution : 3.0253 % ||T1||/||T2|| : 5.6617 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 | | 0.676615 | | 7 6 | 1 1 | 8 | | 0.676615 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.056448 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.037256 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.036837 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.036837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034787 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= 1.502413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034747 28.156900 2 1.489572 40.533327 3 1.502413 40.882728 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.418857107482296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3205 % Double Excitation Contribution : 99.6795 % ||T1||/||T2|| : 0.0567 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 | | -0.038913 | | 7 6 | 1 1 | 8 | | -0.038913 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.011322 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution : 2.1061 % ||T1||/||T2|| : 6.8177 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 | | 0.673086 | | 7 6 | 1 1 | 8 | | -0.673086 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031700 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031700 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031958 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9747 % Double Excitation Contribution : 3.0253 % ||T1||/||T2|| : 5.6617 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 | | 0.676615 | | 7 6 | 1 1 | 8 | | 0.676615 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.056450 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.037257 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.036837 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.036837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034787 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= 1.489572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.035122 28.167112 2 1.489573 40.533334 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.431697097869346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3210 % Double Excitation Contribution : 99.6790 % ||T1||/||T2|| : 0.0567 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 | | -0.038947 | | 7 6 | 1 1 | 8 | | -0.038947 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.011331 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8944 % Double Excitation Contribution : 2.1056 % ||T1||/||T2|| : 6.8186 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 | | 0.673091 | | 7 6 | 1 1 | 8 | | -0.673091 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031691 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031691 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031947 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029021 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.035122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.047093 28.492860 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046807 28.485080 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046814 28.485267 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.874455445264601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3406 % Double Excitation Contribution : 99.6594 % ||T1||/||T2|| : 0.0585 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 | | -0.040175 | | 7 6 | 1 1 | 8 | | -0.040175 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.948702 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.200483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.011672 Printed all double excitations greater than 0.199659 ******************************************************************************* -------------------------- 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= 1.490866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9952369199 27.0817742073 2 1.4416896966 39.2303722450 3 1.4898827162 40.5417710185 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.926032854768238 @@ 4 2 -197.479580078092795 @@ 4 3 -197.431387058459848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1361 % Double Excitation Contribution (+/-): 0.1493 % / 98.7146 % ||T1||/||T2|| : 0.1072 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 | | 0.073189 | | 7 6 | 1 1 | 8 | | -0.073189 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.021317 Printed all double excitations greater than 0.198861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.1374 % / 0.4208 % ||T1||/||T2|| : 13.3466 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 | | 0.256105 | | 3 2 | 1 1 | 3 | | 0.256105 | | 6 7 | 1 1 | 10 | | 0.656890 | | 7 6 | 1 1 | 8 | | 0.656890 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005458 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004012 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006025 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009846 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004597 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004422 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004961 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004425 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005458 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004425 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004961 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008075 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003930 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004012 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006025 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009846 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004597 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004422 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008075 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003930 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003065 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003677 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003065 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003677 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003013 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004475 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004475 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003013 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010722 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009746 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004001 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006804 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003374 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003152 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007018 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006196 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006192 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004034 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006534 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003765 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003374 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004052 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003800 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003152 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004034 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006534 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003765 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004052 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003800 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006804 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007018 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006196 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009746 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010722 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004001 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006192 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005536 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003183 | | 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003899 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005536 | | 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003183 | | 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003899 | | 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003393 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003061 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003393 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013184 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013753 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005100 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003694 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007621 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007637 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007915 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010204 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003462 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011960 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003869 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011960 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006255 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003694 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007621 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003869 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006255 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007637 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013184 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013753 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007915 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010204 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005100 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003462 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003073 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005026 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003447 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011600 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003073 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004252 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011600 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004252 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005026 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.1948 % / 0.7343 % ||T1||/||T2|| : 10.3261 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 | | -0.675107 | | 7 6 | 1 1 | 8 | | 0.675107 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.027367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 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= 1.489883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.995268 27.082631 2 1.441689 39.230364 3 1.489882 40.541758 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.431387522614671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1362 % Double Excitation Contribution (+/-): 0.1493 % / 98.7144 % ||T1||/||T2|| : 0.1072 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 | | 0.073195 | | 7 6 | 1 1 | 8 | | -0.073195 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.021319 Printed all double excitations greater than 0.198861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.1374 % / 0.4208 % ||T1||/||T2|| : 13.3466 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 | | 0.256105 | | 3 2 | 1 1 | 3 | | 0.256105 | | 6 7 | 1 1 | 10 | | 0.656890 | | 7 6 | 1 1 | 8 | | 0.656890 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005458 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004012 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006025 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009846 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004597 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004422 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004961 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004425 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005458 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004425 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004961 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008075 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003930 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004012 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006025 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009846 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004597 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004422 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008075 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003930 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003065 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003677 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003065 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003677 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003013 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004475 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004475 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003013 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010722 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009746 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004001 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006804 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003374 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003152 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007018 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006196 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006192 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004034 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006534 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003765 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003374 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004052 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003800 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003152 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004034 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006534 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003765 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004052 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003800 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006804 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007018 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006196 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009746 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010722 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004001 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006192 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005536 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003183 | | 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003899 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005536 | | 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003183 | | 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003899 | | 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003393 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003061 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003393 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013184 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013753 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005100 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003694 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007621 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007637 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007915 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010204 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003462 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011960 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003869 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011960 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006255 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003694 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007621 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003869 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006255 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007637 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013184 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013753 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007915 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010204 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005100 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003462 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003073 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005026 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003447 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011600 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003073 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004252 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011600 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004252 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005026 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.1948 % / 0.7343 % ||T1||/||T2|| : 10.3261 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 | | -0.675107 | | 7 6 | 1 1 | 8 | | 0.675107 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 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= 1.441689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.996794 27.124143 2 1.441695 39.230519 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.479574692455827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.1241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1448 % Double Excitation Contribution (+/-): 0.1494 % / 98.7058 % ||T1||/||T2|| : 0.1076 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 | | 0.073487 | | 7 6 | 1 1 | 8 | | -0.073487 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.021399 Printed all double excitations greater than 0.198852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4423 % Double Excitation Contribution (+/-): 0.1372 % / 0.4205 % ||T1||/||T2|| : 13.3534 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 | | 0.256065 | | 3 2 | 1 1 | 3 | | 0.256065 | | 6 7 | 1 1 | 10 | | 0.656908 | | 7 6 | 1 1 | 8 | | 0.656908 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005457 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004009 | | 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006024 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009833 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004589 | | 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004418 | | 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004960 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004423 | | 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 | | 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 | | 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005457 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004423 | | 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004960 | | 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008072 | | 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003929 | | 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004009 | | 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006024 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009833 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004589 | | 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004418 | | 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 | | 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 | | 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008072 | | 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003929 | | 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003063 | | 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003676 | | 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003063 | | 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003676 | | 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 | | 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 | | 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003010 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004469 | | 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004469 | | 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003010 | | 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010719 | | 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009741 | | 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.003999 | | 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006801 | | 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003373 | | 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003151 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007012 | | 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006192 | | 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006194 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004035 | | 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006533 | | 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003763 | | 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 | | 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003373 | | 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004049 | | 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003799 | | 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003151 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004035 | | 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006533 | | 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003763 | | 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 | | 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004049 | | 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003799 | | 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006801 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007012 | | 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006192 | | 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009741 | | 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010719 | | 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.003999 | | 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006194 | | 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005534 | | 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003182 | | 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 | | 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003898 | | 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005534 | | 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 | | 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003182 | | 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 | | 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003898 | | 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 | | 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003392 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003060 | | 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003392 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013171 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013742 | | 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005098 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003693 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007618 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007631 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007912 | | 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010200 | | 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003460 | | 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011954 | | 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003867 | | 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011954 | | 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006253 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003693 | | 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007618 | | 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003867 | | 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006253 | | 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007631 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013171 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013742 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007912 | | 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010200 | | 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005098 | | 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003460 | | 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003069 | | 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005020 | | 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003443 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011586 | | 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003069 | | 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004248 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011586 | | 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004248 | | 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005020 | | 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.002987 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009365 27.466225 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009045 27.457505 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009053 27.457726 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.912216888821632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2193 % Double Excitation Contribution (+/-): 0.1493 % / 98.6314 % ||T1||/||T2|| : 0.1111 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 | | 0.075965 | | 7 6 | 1 1 | 8 | | -0.075965 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.953260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.022084 Printed all double excitations greater than 0.198777 ******************************************************************************* -------------------------- 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= 1.452426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9755411394 26.5458247574 2 1.3411006299 36.4932045047 3 1.4493090289 39.4377048247 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.945728635246780 @@ 5 2 -197.580169144754592 @@ 5 3 -197.471960745754387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5711 % Double Excitation Contribution : 3.4289 % ||T1||/||T2|| : 5.3070 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 | | 0.951717 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102631 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.064057 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8190 % Double Excitation Contribution : 3.1810 % ||T1||/||T2|| : 5.5169 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 | | -0.691433 | | 3 7 | 1 1 | 24 | | 0.691433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038389 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038389 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047994 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047994 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.050186 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8229 % Double Excitation Contribution : 8.1771 % ||T1||/||T2|| : 3.3510 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 | | 0.600627 | | 3 7 | 1 1 | 24 | | 0.600627 | | 5 1 | 1 1 | 1 | | -0.203667 | | 5 1 | 2 2 | 8 | | -0.333229 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.142019 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.142019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191649 Printed all double excitations greater than 0.057191 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= 1.449309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975544 26.545899 2 1.341100 36.493184 3 1.449312 39.437794 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.471957451987635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5711 % Double Excitation Contribution : 3.4289 % ||T1||/||T2|| : 5.3070 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 | | 0.951716 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102631 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.064057 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8190 % Double Excitation Contribution : 3.1810 % ||T1||/||T2|| : 5.5169 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 | | -0.691433 | | 3 7 | 1 1 | 24 | | 0.691433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038389 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038389 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047994 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047994 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.050186 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8229 % Double Excitation Contribution : 8.1771 % ||T1||/||T2|| : 3.3510 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 | | 0.600627 | | 3 7 | 1 1 | 24 | | 0.600627 | | 5 1 | 1 1 | 1 | | -0.203667 | | 5 1 | 2 2 | 8 | | -0.333230 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.142019 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.142019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.191649 Printed all double excitations greater than 0.057191 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.341100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975650 26.548781 2 1.341117 36.493659 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.580152442525531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5789 % Double Excitation Contribution : 3.4211 % ||T1||/||T2|| : 5.3132 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 | | 0.951728 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102430 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.063967 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8490 % Double Excitation Contribution : 3.1510 % ||T1||/||T2|| : 5.5440 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 | | -0.691554 | | 3 7 | 1 1 | 24 | | 0.691554 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038305 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038305 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047927 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047927 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.049169 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.049169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.035502 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975979 26.557738 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975979 26.557732 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.945291061952474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6030 % Double Excitation Contribution : 3.3970 % ||T1||/||T2|| : 5.3327 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 | | 0.951757 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.101802 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.063703 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036862 ******************************************************************************* -------------------------- 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= 1.291851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7980585481 21.7162777755 2 1.2270843843 33.3906646394 3 1.2708929922 34.5827575004 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.123211226526792 @@ 5 2 -197.694185390359962 @@ 5 3 -197.650376782471369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.1364 % / 0.4917 % ||T1||/||T2|| : 12.5777 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 | | 0.974052 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6918 % Double Excitation Contribution (+/-): 0.1932 % / 2.1150 % ||T1||/||T2|| : 6.5057 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 | | 0.671032 | | 3 7 | 1 1 | 24 | | 0.671032 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.089361 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.089361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5130 % Double Excitation Contribution (+/-): 0.2301 % / 34.2569 % ||T1||/||T2|| : 1.3783 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 | | -0.568419 | | 3 7 | 1 1 | 24 | | 0.568419 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.398931 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.398931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.161880 Printed all double excitations greater than 0.117451 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= 1.270893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798065 21.716447 2 1.227078 33.390500 3 1.271125 34.589072 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= 1.271125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798065 21.716445 2 1.227078 33.390502 3 1.271124 34.589042 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.650145842374769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.1364 % / 0.4917 % ||T1||/||T2|| : 12.5777 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 | | 0.974052 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6918 % Double Excitation Contribution (+/-): 0.1932 % / 2.1150 % ||T1||/||T2|| : 6.5057 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 | | 0.671032 | | 3 7 | 1 1 | 24 | | 0.671032 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.089361 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.089361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9599 % Double Excitation Contribution (+/-): 0.2302 % / 33.8099 % ||T1||/||T2|| : 1.3920 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 | | -0.570323 | | 3 7 | 1 1 | 24 | | 0.570323 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.396268 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.396268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.162431 Printed all double excitations greater than 0.116688 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.227078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798096 21.717303 2 1.227147 33.392382 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.694122276844524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3723 % Double Excitation Contribution (+/-): 0.1363 % / 0.4913 % ||T1||/||T2|| : 12.5823 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 | | 0.974058 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7473 % Double Excitation Contribution (+/-): 0.1928 % / 2.0600 % ||T1||/||T2|| : 6.5871 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 | | 0.671201 | | 3 7 | 1 1 | 24 | | 0.671201 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.087927 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.087927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030018 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798325 21.723519 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798325 21.723518 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.122945159681706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3752 % Double Excitation Contribution (+/-): 0.1359 % / 0.4890 % ||T1||/||T2|| : 12.6111 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 | | 0.974120 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015809 ******************************************************************************* -------------------------- 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= 1.489746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8660721319 23.5670215336 2 1.4038777529 38.2014569190 3 1.4678263911 39.9415878828 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.055197642803705 @@ 6 2 -197.517392021728540 @@ 6 3 -197.453443383525865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3760 % Double Excitation Contribution : 6.6240 % ||T1||/||T2|| : 3.7546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.950566 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080813 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.165408 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066278 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193263 Printed all double excitations greater than 0.051474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8771 % Double Excitation Contribution : 5.1229 % ||T1||/||T2|| : 4.3035 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 | | 0.939746 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081481 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093537 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3439 % Double Excitation Contribution : 90.6561 % ||T1||/||T2|| : 0.3210 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 | | 0.258917 | | 5 2 | 1 1 | 5 | | 0.153341 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.906854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.061136 Printed all double excitations greater than 0.190427 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= 1.467826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866080 23.567240 2 1.403882 38.201576 3 1.468297 39.954396 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= 1.468297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866080 23.567238 2 1.403882 38.201578 3 1.468287 39.954118 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.452982914782666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3825 % Double Excitation Contribution : 6.6175 % ||T1||/||T2|| : 3.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.950604 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080795 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.165266 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066253 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8835 % Double Excitation Contribution : 5.1165 % ||T1||/||T2|| : 4.3064 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 | | 0.939761 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081480 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093456 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194816 Printed all double excitations greater than 0.045239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5646 % Double Excitation Contribution : 90.4354 % ||T1||/||T2|| : 0.3252 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 | | 0.263113 | | 5 2 | 1 1 | 5 | | 0.153307 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.061853 Printed all double excitations greater than 0.190195 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= 1.403882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866102 23.567824 2 1.403890 38.201798 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.517379495232177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4020 % Double Excitation Contribution : 6.5980 % ||T1||/||T2|| : 3.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.950715 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080744 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.164853 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066166 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9064 % Double Excitation Contribution : 5.0936 % ||T1||/||T2|| : 4.3165 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 | | 0.939886 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081404 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093049 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045138 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866282 23.572742 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866282 23.572741 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 -198.054987466249173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5436 % Double Excitation Contribution : 6.4564 % ||T1||/||T2|| : 3.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.951525 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080372 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.161822 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.065543 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.074635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193436 Printed all double excitations greater than 0.050819 ******************************************************************************* -------------------------- 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= 1.444753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8134843324 22.1360347179 2 1.3831983774 37.6387424864 3 1.3978279773 38.0368341488 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.107785442257864 @@ 6 2 -197.538071397252480 @@ 6 3 -197.523441797400039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6384 % Double Excitation Contribution (+/-): 0.1818 % / 1.1798 % ||T1||/||T2|| : 8.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.973683 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064927 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031793 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024401 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035847 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5271 % Double Excitation Contribution (+/-): 0.2141 % / 1.2588 % ||T1||/||T2|| : 8.1788 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 | | 0.940318 | | 5 2 | 2 1 | 6 | | 0.286713 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.058803 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.036439 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8820 % Double Excitation Contribution (+/-): 1.2913 % / 72.8267 % ||T1||/||T2|| : 0.5909 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 | | -0.166156 | | 1 6 | 2 1 | 15 | | 0.430886 | | 5 2 | 1 1 | 5 | | 0.176141 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.816627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.101749 Printed all double excitations greater than 0.172184 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= 1.397828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813491 22.136211 2 1.383214 37.639160 3 1.398895 38.065857 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= 1.398895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813491 22.136230 2 1.383214 37.639178 3 1.398874 38.065309 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.522395356648929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6410 % Double Excitation Contribution (+/-): 0.1817 % / 1.1773 % ||T1||/||T2|| : 8.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.973705 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064783 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031764 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024393 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035829 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution (+/-): 0.2139 % / 1.2126 % ||T1||/||T2|| : 8.3127 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 | | 0.940898 | | 5 2 | 2 1 | 6 | | 0.286640 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.054532 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.037108 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.3134 % Double Excitation Contribution (+/-): 1.2846 % / 72.4020 % ||T1||/||T2|| : 0.5976 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 | | -0.155852 | | 1 6 | 2 1 | 15 | | 0.439289 | | 5 2 | 1 1 | 5 | | 0.175993 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.814235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.102593 Printed all double excitations greater than 0.171682 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= 1.383214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813478 22.135870 2 1.383204 37.638884 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.538066179869787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6410 % Double Excitation Contribution (+/-): 0.1817 % / 1.1773 % ||T1||/||T2|| : 8.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.973706 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064782 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031764 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024393 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035829 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution (+/-): 0.2139 % / 1.2126 % ||T1||/||T2|| : 8.3127 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 | | 0.940898 | | 5 2 | 2 1 | 6 | | 0.286643 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.054533 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.037108 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813580 22.138629 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813580 22.138631 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 -198.107690024188798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.1806 % / 1.1488 % ||T1||/||T2|| : 8.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.973966 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.063247 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031426 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024313 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035486 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 ******************************************************************************* -------------------------- 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= 1.489746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8660721319 23.5670215336 2 1.4038777529 38.2014569190 3 1.4678263911 39.9415878828 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.055197642803705 @@ 7 2 -197.517392021728540 @@ 7 3 -197.453443383525865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3760 % Double Excitation Contribution : 6.6240 % ||T1||/||T2|| : 3.7546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.950566 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080813 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.165408 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066278 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193263 Printed all double excitations greater than 0.051474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8771 % Double Excitation Contribution : 5.1229 % ||T1||/||T2|| : 4.3035 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 | | 0.939746 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081481 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093537 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3439 % Double Excitation Contribution : 90.6561 % ||T1||/||T2|| : 0.3210 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 | | 0.258917 | | 5 3 | 1 1 | 6 | | 0.153341 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.906854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.061136 Printed all double excitations greater than 0.190427 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= 1.467826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866080 23.567240 2 1.403882 38.201576 3 1.468297 39.954396 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= 1.468297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866080 23.567238 2 1.403882 38.201578 3 1.468287 39.954118 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.452982914782666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3825 % Double Excitation Contribution : 6.6175 % ||T1||/||T2|| : 3.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.950604 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080795 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.165266 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066253 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193269 Printed all double excitations greater than 0.051449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8835 % Double Excitation Contribution : 5.1165 % ||T1||/||T2|| : 4.3064 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 | | 0.939761 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081480 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093456 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194816 Printed all double excitations greater than 0.045239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5646 % Double Excitation Contribution : 90.4354 % ||T1||/||T2|| : 0.3252 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 | | 0.263113 | | 5 3 | 1 1 | 6 | | 0.153307 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.061853 Printed all double excitations greater than 0.190195 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= 1.403882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866102 23.567824 2 1.403890 38.201798 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.517379495232177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4020 % Double Excitation Contribution : 6.5980 % ||T1||/||T2|| : 3.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.950715 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080744 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.164853 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066166 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193289 Printed all double excitations greater than 0.051373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9064 % Double Excitation Contribution : 5.0936 % ||T1||/||T2|| : 4.3165 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 | | 0.939886 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081404 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093049 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045138 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866282 23.572742 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866282 23.572741 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 -198.054987466249173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5436 % Double Excitation Contribution : 6.4564 % ||T1||/||T2|| : 3.8064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.951525 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080372 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.161822 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.065543 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.074635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193436 Printed all double excitations greater than 0.050819 ******************************************************************************* -------------------------- 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= 1.444753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8134843324 22.1360347179 2 1.3831983774 37.6387424864 3 1.3978279773 38.0368341488 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.107785442257864 @@ 7 2 -197.538071397252480 @@ 7 3 -197.523441797400039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6384 % Double Excitation Contribution (+/-): 0.1818 % / 1.1798 % ||T1||/||T2|| : 8.5113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.973683 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064927 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031793 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024401 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035847 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5271 % Double Excitation Contribution (+/-): 0.2141 % / 1.2588 % ||T1||/||T2|| : 8.1788 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 | | 0.940318 | | 5 3 | 2 1 | 7 | | 0.286713 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.058803 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.036439 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.8820 % Double Excitation Contribution (+/-): 1.2913 % / 72.8267 % ||T1||/||T2|| : 0.5909 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 | | -0.166156 | | 1 7 | 2 1 | 16 | | 0.430886 | | 5 3 | 1 1 | 6 | | 0.176141 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.816627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.101749 Printed all double excitations greater than 0.172184 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= 1.397828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813491 22.136211 2 1.383214 37.639160 3 1.398895 38.065857 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= 1.398895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813491 22.136230 2 1.383214 37.639178 3 1.398874 38.065309 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.522395356648929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6410 % Double Excitation Contribution (+/-): 0.1817 % / 1.1773 % ||T1||/||T2|| : 8.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.973705 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064783 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031764 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024393 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035829 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution (+/-): 0.2139 % / 1.2126 % ||T1||/||T2|| : 8.3127 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 | | 0.940898 | | 5 3 | 2 1 | 7 | | 0.286640 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.054532 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.037108 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.3134 % Double Excitation Contribution (+/-): 1.2846 % / 72.4020 % ||T1||/||T2|| : 0.5976 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 | | -0.155852 | | 1 7 | 2 1 | 16 | | 0.439289 | | 5 3 | 1 1 | 6 | | 0.175993 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.814235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.102593 Printed all double excitations greater than 0.171682 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= 1.383214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813478 22.135870 2 1.383204 37.638884 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.538066179869787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6410 % Double Excitation Contribution (+/-): 0.1817 % / 1.1773 % ||T1||/||T2|| : 8.5197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.973706 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064782 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031764 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024393 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035829 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198636 Printed all double excitations greater than 0.023315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5735 % Double Excitation Contribution (+/-): 0.2139 % / 1.2126 % ||T1||/||T2|| : 8.3127 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 | | 0.940898 | | 5 3 | 2 1 | 7 | | 0.286643 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.054533 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.037108 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813580 22.138629 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813580 22.138631 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 -198.107690024188798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution (+/-): 0.1806 % / 1.1488 % ||T1||/||T2|| : 8.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.973966 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.063247 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031426 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024313 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035486 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 ******************************************************************************* -------------------------- 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= 1.384976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2694810078 34.5443354509 2 1.3404519469 36.4755529424 3 1.3411098466 36.4934553024 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.651788766849648 @@ 8 2 -197.580817827755851 @@ 8 3 -197.580159928108856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6738 % Double Excitation Contribution : 93.3262 % ||T1||/||T2|| : 0.2674 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 | | 0.182446 | | 3 6 | 1 1 | 8 | | -0.182446 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.662273 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.662273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.051667 Printed all double excitations greater than 0.193211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6260 % Double Excitation Contribution : 8.3740 % ||T1||/||T2|| : 3.3078 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 | | -0.670718 | | 3 6 | 1 1 | 8 | | 0.670718 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.173305 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.173305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8374 % Double Excitation Contribution : 3.1626 % ||T1||/||T2|| : 5.5335 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 | | 0.691508 | | 3 6 | 1 1 | 8 | | 0.691508 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.038338 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.038338 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.049553 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.049553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 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= 1.341110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270188 34.563585 2 1.340501 36.476887 3 1.341117 36.493651 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.580152719958335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8148 % Double Excitation Contribution : 93.1852 % ||T1||/||T2|| : 0.2704 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 | | 0.184371 | | 3 6 | 1 1 | 8 | | -0.184371 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.661748 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.661748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.052210 Printed all double excitations greater than 0.193065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5051 % Double Excitation Contribution : 8.4949 % ||T1||/||T2|| : 3.2820 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 | | -0.670271 | | 3 6 | 1 1 | 8 | | 0.670271 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.175030 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.175030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191317 Printed all double excitations greater than 0.058292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8487 % Double Excitation Contribution : 3.1513 % ||T1||/||T2|| : 5.5437 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 | | 0.691554 | | 3 6 | 1 1 | 8 | | 0.691554 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.038299 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.038299 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.049177 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.049177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035504 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.340501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270198 34.563849 2 1.340501 36.476900 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.580768314472778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8169 % Double Excitation Contribution : 93.1831 % ||T1||/||T2|| : 0.2705 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 | | 0.184399 | | 3 6 | 1 1 | 8 | | -0.184399 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.661740 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.661740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.052218 Printed all double excitations greater than 0.193063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5033 % Double Excitation Contribution : 8.4967 % ||T1||/||T2|| : 3.2817 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 | | -0.670264 | | 3 6 | 1 1 | 8 | | 0.670264 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.175054 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.175054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191315 Printed all double excitations greater than 0.058298 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.270198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271307 34.594023 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.271307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271290 34.593557 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.649979915963740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0465 % Double Excitation Contribution : 92.9535 % ||T1||/||T2|| : 0.2753 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 | | 0.187489 | | 3 6 | 1 1 | 8 | | -0.187489 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.660885 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.660885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.053091 Printed all double excitations greater than 0.192825 ******************************************************************************* -------------------------- 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= 1.387494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2697870408 34.5526630324 2 1.3053349591 35.5199710944 3 1.3325703242 36.2610830780 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.651482733853726 @@ 8 2 -197.615934815578953 @@ 8 3 -197.588699450488377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3907 % Double Excitation Contribution (+/-): 0.2299 % / 36.3795 % ||T1||/||T2|| : 1.3159 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 | | 0.559278 | | 3 6 | 1 1 | 8 | | 0.559278 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.411340 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.411340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.159236 Printed all double excitations greater than 0.121011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7610 % Double Excitation Contribution (+/-): 0.1863 % / 10.0527 % ||T1||/||T2|| : 2.9608 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 | | 0.656954 | | 3 6 | 1 1 | 8 | | 0.656954 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.213695 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.213695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution (+/-): 0.2812 % / 0.9921 % ||T1||/||T2|| : 8.8054 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 | | -0.696831 | | 3 6 | 1 1 | 8 | | 0.696831 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.037649 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.037649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 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= 1.332570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270432 34.570200 2 1.305629 35.527985 3 1.332599 36.261856 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.588671054352318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.6121 % Double Excitation Contribution (+/-): 0.2300 % / 35.1579 % ||T1||/||T2|| : 1.3512 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 | | 0.564555 | | 3 6 | 1 1 | 8 | | 0.564555 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.404244 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.404244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.160763 Printed all double excitations greater than 0.118976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2990 % Double Excitation Contribution (+/-): 0.1853 % / 10.5158 % ||T1||/||T2|| : 2.8888 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 | | 0.655176 | | 3 6 | 1 1 | 8 | | 0.655176 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.218802 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.218802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.188996 Printed all double excitations greater than 0.065425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7376 % Double Excitation Contribution (+/-): 0.2805 % / 0.9819 % ||T1||/||T2|| : 8.8437 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 | | -0.696878 | | 3 6 | 1 1 | 8 | | 0.696878 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.037096 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.037096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022472 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.305629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270739 34.578562 2 1.305776 35.531974 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.305776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270737 34.578518 2 1.305775 35.531954 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.615494457648822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1996 % Double Excitation Contribution (+/-): 0.2300 % / 34.5703 % ||T1||/||T2|| : 1.3688 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 | | 0.567076 | | 3 6 | 1 1 | 8 | | 0.567076 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.400786 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.400786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.161493 Printed all double excitations greater than 0.117984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0694 % Double Excitation Contribution (+/-): 0.1847 % / 10.7458 % ||T1||/||T2|| : 2.8546 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 | | 0.654291 | | 3 6 | 1 1 | 8 | | 0.654291 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.221294 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.221294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.188753 Printed all double excitations greater than 0.066123 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.270737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271128 34.589157 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.271128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271126 34.589105 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.650143502655823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9633 % Double Excitation Contribution (+/-): 0.2302 % / 33.8065 % ||T1||/||T2|| : 1.3921 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 | | 0.570338 | | 3 6 | 1 1 | 8 | | 0.570338 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.396246 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.396246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.162436 Printed all double excitations greater than 0.116682 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5483618762 Total MP2 energy: -198.9080707577 Total CC2 energy: -198.9094773038 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3188029 | 35.88645 | 289443.779 | 96.18 | | ^1Ag | 2 | 1.5026948 | 40.89041 | 329803.387 | 98.22 | | ^1Ag | 3 | 1.6074289 | 43.74036 | 352789.858 | 96.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2235227 | 33.29375 | 268532.181 | 99.21 | | ^3Ag | 2 | 1.3852767 | 37.69530 | 304033.082 | 99.61 | | ^3Ag | 3 | 1.4451377 | 39.32420 | 317171.055 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5213629 | 14.18701 | 114425.928 | 97.94 | | ^1B3u | 2 | 1.2772778 | 34.75650 | 280330.077 | 96.77 | | ^1B3u | 3 | 1.7249967 | 46.93955 | 378593.005 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4526145 | 12.31627 | 99337.393 | 99.33 | | ^3B3u | 2 | 1.2492959 | 33.99507 | 274188.755 | 98.96 | | ^3B3u | 3 | 1.6971491 | 46.18178 | 372481.177 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5213629 | 14.18701 | 114425.928 | 97.94 | | ^1B2u | 2 | 1.2772778 | 34.75650 | 280330.077 | 96.77 | | ^1B2u | 3 | 1.7249967 | 46.93955 | 378593.005 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4526145 | 12.31627 | 99337.393 | 99.33 | | ^3B2u | 2 | 1.2492959 | 33.99507 | 274188.755 | 98.96 | | ^3B2u | 3 | 1.6971491 | 46.18178 | 372481.177 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4913590 | 40.58194 | 327315.471 | 98.29 | | ^1B1g | 2 | 1.5026952 | 40.89042 | 329803.477 | 97.98 | | ^1B1g | 3 | 1.7148314 | 46.66294 | 376361.987 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4451379 | 39.32420 | 317171.110 | 99.52 | | ^3B1g | 2 | 1.4920525 | 40.60081 | 327467.661 | 99.32 | | ^3B1g | 3 | 1.6935337 | 46.08340 | 371687.690 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9807151 | 26.68661 | 215242.072 | 97.67 | | ^1B1u | 2 | 1.3425459 | 36.53253 | 294654.772 | 97.97 | | ^1B1u | 3 | 1.4517261 | 39.50348 | 318617.045 | 97.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8039921 | 21.87774 | 176455.879 | 99.50 | | ^3B1u | 2 | 1.2334425 | 33.56368 | 270709.340 | 99.49 | | ^3B1u | 3 | 1.2955498 | 35.25370 | 284340.303 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8778472 | 23.88744 | 192665.193 | 96.96 | | ^1B2g | 2 | 1.4142272 | 38.48308 | 310386.981 | 97.73 | | ^1B2g | 3 | 1.4950379 | 40.68205 | 328122.878 | 97.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8191635 | 22.29057 | 179785.604 | 99.15 | | ^3B2g | 2 | 1.3925566 | 37.89339 | 305630.834 | 99.32 | | ^3B2g | 3 | 1.4512482 | 39.49047 | 318512.160 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8778472 | 23.88744 | 192665.193 | 96.96 | | ^1B3g | 2 | 1.4142272 | 38.48308 | 310386.981 | 97.73 | | ^1B3g | 3 | 1.4950379 | 40.68205 | 328122.878 | 97.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8191635 | 22.29057 | 179785.604 | 99.15 | | ^3B3g | 2 | 1.3925566 | 37.89339 | 305630.834 | 99.32 | | ^3B3g | 3 | 1.4512482 | 39.49047 | 318512.160 | 99.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3360126 | 36.35475 | 293220.870 | 98.08 | | ^1Au | 2 | 1.3425455 | 36.53252 | 294654.685 | 97.97 | | ^1Au | 3 | 1.8710478 | 50.91380 | 410647.526 | 96.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2955498 | 35.25370 | 284340.321 | 99.34 | | ^3Au | 2 | 1.3367168 | 36.37391 | 293375.417 | 99.23 | | ^3Au | 3 | 1.8481106 | 50.28965 | 405613.383 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5906743986 2 ^1Ag -197.4067824901 3 ^1Ag -197.3020484219 1 ^3Ag -197.6859546476 2 ^3Ag -197.5242006432 3 ^3Ag -197.4643396322 1 ^1B3u -198.3881144115 2 ^1B3u -197.6321994784 3 ^1B3u -197.1844806339 1 ^3B3u -198.4568628340 2 ^3B3u -197.6601814011 3 ^3B3u -197.2123281683 1 ^1B2u -198.3881144115 2 ^1B2u -197.6321994784 3 ^1B2u -197.1844806339 1 ^3B2u -198.4568628340 2 ^3B2u -197.6601814011 3 ^3B2u -197.2123281683 1 ^1B1g -197.4181182693 2 ^1B1g -197.4067820826 3 ^1B1g -197.1946459006 1 ^3B1g -197.4643393794 2 ^3B1g -197.4174248397 3 ^3B1g -197.2159435623 1 ^1B1u -197.9287622528 2 ^1B1u -197.5669313667 3 ^1B1u -197.4577512140 1 ^3B1u -198.1054851552 2 ^3B1u -197.6760347825 3 ^3B1u -197.6139275458 1 ^1B2g -198.0316300843 2 ^1B2g -197.4952501487 3 ^1B2g -197.4144394523 1 ^3B2g -198.0903138088 2 ^3B2g -197.5169207496 3 ^3B2g -197.4582291069 1 ^1B3g -198.0316300843 2 ^1B3g -197.4952501487 3 ^1B3g -197.4144394523 1 ^3B3g -198.0903138088 2 ^3B3g -197.5169207496 3 ^3B3g -197.4582291069 1 ^1Au -197.5734647052 2 ^1Au -197.5669317632 3 ^1Au -197.0384294892 1 ^3Au -197.6139274618 2 ^3Au -197.5727605366 3 ^3Au -197.0613667324 Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9094773038 Total CCSD energy: -198.9167671618 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1744323 | 31.95793 | 257758.100 | 1.28 | | ^1Ag | 2 | 1.1744431 | 31.95822 | 257760.472 | 24.54 | | ^1Ag | 3 | 1.3224215 | 35.98492 | 290237.977 | 86.78 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2145192 | 33.04875 | 266556.152 | 98.97 | | ^3Ag | 2 | 1.3801397 | 37.55551 | 302905.639 | 99.55 | | ^3Ag | 3 | 1.4422895 | 39.24669 | 316545.954 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5203204 | 14.15864 | 114197.125 | 97.41 | | ^1B3u | 2 | 1.2720605 | 34.61453 | 279185.014 | 95.38 | | ^1B3u | 3 | 1.7179107 | 46.74673 | 377037.810 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4501317 | 12.24871 | 98792.487 | 99.23 | | ^3B3u | 2 | 1.2435324 | 33.83824 | 272923.817 | 98.69 | | ^3B3u | 3 | 1.6887526 | 45.95330 | 370638.349 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5203204 | 14.15864 | 114197.125 | 97.41 | | ^1B2u | 2 | 1.2720605 | 34.61453 | 279185.014 | 95.38 | | ^1B2u | 3 | 1.7179107 | 46.74673 | 377037.810 | 96.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4501317 | 12.24871 | 98792.487 | 99.23 | | ^3B2u | 2 | 1.2435324 | 33.83824 | 272923.817 | 98.69 | | ^3B2u | 3 | 1.6887526 | 45.95330 | 370638.349 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1744319 | 31.95792 | 257758.014 | 0.68 | | ^1B1g | 2 | 1.4897346 | 40.53774 | 326958.946 | 98.06 | | ^1B1g | 3 | 1.5032581 | 40.90573 | 329927.012 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1426133 | 31.09209 | 250774.625 | 2.50 | | ^3B1g | 2 | 1.4422891 | 39.24668 | 316545.871 | 99.49 | | ^3B1g | 3 | 1.4908659 | 40.56853 | 327207.249 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9784884 | 26.62602 | 214753.379 | 96.93 | | ^1B1u | 2 | 1.3416528 | 36.50823 | 294458.754 | 97.52 | | ^1B1u | 3 | 1.4524260 | 39.52252 | 318770.657 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7989413 | 21.74030 | 175347.352 | 99.41 | | ^3B1u | 2 | 1.2295753 | 33.45845 | 269860.585 | 99.24 | | ^3B1u | 3 | 1.2918515 | 35.15307 | 283528.627 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8675003 | 23.60589 | 190394.316 | 94.73 | | ^1B2g | 2 | 1.4044569 | 38.21722 | 308242.649 | 96.02 | | ^1B2g | 3 | 1.4897464 | 40.53806 | 326961.543 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8137204 | 22.14246 | 178590.977 | 98.88 | | ^3B2g | 2 | 1.3836013 | 37.64971 | 303665.372 | 99.01 | | ^3B2g | 3 | 1.4447532 | 39.31373 | 317086.673 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8675003 | 23.60589 | 190394.316 | 94.73 | | ^1B3g | 2 | 1.4044569 | 38.21722 | 308242.649 | 96.02 | | ^1B3g | 3 | 1.4897464 | 40.53806 | 326961.543 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8137204 | 22.14246 | 178590.977 | 98.88 | | ^3B3g | 2 | 1.3836013 | 37.64971 | 303665.372 | 99.01 | | ^3B3g | 3 | 1.4447532 | 39.31373 | 317086.673 | 98.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3296132 | 36.18062 | 291816.367 | 87.73 | | ^1Au | 2 | 1.3416528 | 36.50823 | 294458.754 | 97.52 | | ^1Au | 3 | 1.3849755 | 37.68710 | 303966.990 | 12.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2918512 | 35.15306 | 283528.558 | 98.60 | | ^3Au | 2 | 1.3337718 | 36.29378 | 292729.068 | 99.11 | | ^3Au | 3 | 1.3874942 | 37.75564 | 304519.773 | 12.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7423348330 2 ^1Ag -197.7423240263 3 ^1Ag -197.5943456214 1 ^3Ag -197.7022479579 2 ^3Ag -197.5366275076 3 ^3Ag -197.4744776608 1 ^1B3u -198.3964467697 2 ^1B3u -197.6447066302 3 ^1B3u -197.1988564800 1 ^3B3u -198.4666354654 2 ^3B3u -197.6732347397 3 ^3B3u -197.2280145700 1 ^1B2u -198.3964467697 2 ^1B2u -197.6447066302 3 ^1B2u -197.1988564800 1 ^3B2u -198.4666354654 2 ^3B2u -197.6732347397 3 ^3B2u -197.2280145700 1 ^1B1g -197.7423352235 2 ^1B1g -197.4270325774 3 ^1B1g -197.4135090728 1 ^3B1g -197.7741538853 2 ^3B1g -197.4744780380 3 ^3B1g -197.4259012240 1 ^1B1u -197.9382787636 2 ^1B1u -197.5751143461 3 ^1B1u -197.4643411649 1 ^3B1u -198.1178258346 2 ^3B1u -197.6871918546 3 ^3B1u -197.6249156721 1 ^1B2g -198.0492668183 2 ^1B2g -197.5123102994 3 ^1B2g -197.4270207426 1 ^3B2g -198.1030467881 2 ^3B2g -197.5331659103 3 ^3B2g -197.4720139604 1 ^1B3g -198.0492668183 2 ^1B3g -197.5123102994 3 ^1B3g -197.4270207426 1 ^3B3g -198.1030467881 2 ^3B3g -197.5331659103 3 ^3B3g -197.4720139604 1 ^1Au -197.5871539485 2 ^1Au -197.5751143459 3 ^1Au -197.5317916364 1 ^3Au -197.6249159863 2 ^3Au -197.5829953775 3 ^3Au -197.5292729709 Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9167671618 Total CC3 energy: -198.9212697747 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0468147 | 28.48528 | 229749.275 | 0.64 | | ^1Ag | 2 | 1.0632951 | 28.93373 | 233366.305 | 8.96 | | ^1Ag | 3 | 1.3092293 | 35.62594 | 287342.617 | 89.73 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2150825 | 33.06408 | 266679.780 | 98.87 | | ^3Ag | 2 | 1.3796315 | 37.54168 | 302794.122 | 99.51 | | ^3Ag | 3 | 1.4416928 | 39.23046 | 316414.989 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5205229 | 14.16415 | 114241.567 | 97.20 | | ^1B3u | 2 | 1.2727427 | 34.63309 | 279334.742 | 94.52 | | ^1B3u | 3 | 1.7070555 | 46.45134 | 374655.370 | 63.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4505831 | 12.26099 | 98891.553 | 99.17 | | ^3B3u | 2 | 1.2443097 | 33.85939 | 273094.413 | 98.45 | | ^3B3u | 3 | 1.6745970 | 45.56810 | 367531.558 | 81.72 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5205229 | 14.16415 | 114241.567 | 97.20 | | ^1B2u | 2 | 1.2727427 | 34.63309 | 279334.742 | 94.52 | | ^1B2u | 3 | 1.7070555 | 46.45134 | 374655.370 | 63.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4505831 | 12.26099 | 98891.553 | 99.17 | | ^3B2u | 2 | 1.2443097 | 33.85939 | 273094.413 | 98.45 | | ^3B2u | 3 | 1.6745970 | 45.56810 | 367531.558 | 81.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0468143 | 28.48527 | 229749.187 | 0.34 | | ^1B1g | 2 | 1.4895727 | 40.53333 | 326923.411 | 97.89 | | ^1B1g | 3 | 1.5024127 | 40.88273 | 329741.463 | 96.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0090529 | 27.45773 | 221461.508 | 1.22 | | ^3B1g | 2 | 1.4416951 | 39.23052 | 316415.494 | 99.44 | | ^3B1g | 3 | 1.4898823 | 40.54176 | 326991.355 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9759787 | 26.55773 | 214202.566 | 96.60 | | ^1B1u | 2 | 1.3411173 | 36.49366 | 294341.229 | 96.85 | | ^1B1u | 3 | 1.4493123 | 39.43779 | 318087.285 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7983246 | 21.72352 | 175211.999 | 99.38 | | ^3B1u | 2 | 1.2271475 | 33.39238 | 269327.742 | 97.75 | | ^3B1u | 3 | 1.2711239 | 34.58904 | 278979.454 | 65.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8662823 | 23.57274 | 190126.989 | 93.54 | | ^1B2g | 2 | 1.4038903 | 38.20180 | 308118.299 | 94.91 | | ^1B2g | 3 | 1.4682869 | 39.95412 | 322251.714 | 9.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8135798 | 22.13863 | 178560.114 | 98.67 | | ^3B2g | 2 | 1.3832036 | 37.63888 | 303578.096 | 98.57 | | ^3B2g | 3 | 1.3988744 | 38.06531 | 307017.444 | 26.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8662823 | 23.57274 | 190126.989 | 93.54 | | ^1B3g | 2 | 1.4038903 | 38.20180 | 308118.299 | 94.91 | | ^1B3g | 3 | 1.4682869 | 39.95412 | 322251.714 | 9.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8135798 | 22.13863 | 178560.114 | 98.67 | | ^3B3g | 2 | 1.3832036 | 37.63888 | 303578.096 | 98.57 | | ^3B3g | 3 | 1.3988744 | 38.06531 | 307017.444 | 26.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2712899 | 34.59356 | 279015.871 | 7.05 | | ^1Au | 2 | 1.3405015 | 36.47690 | 294206.061 | 91.50 | | ^1Au | 3 | 1.3411171 | 36.49365 | 294341.168 | 96.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2711263 | 34.58911 | 278979.967 | 65.96 | | ^3Au | 2 | 1.3057753 | 35.53195 | 286584.554 | 89.07 | | ^3Au | 3 | 1.3325987 | 36.26186 | 292471.610 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8744550450 2 ^1Ag -197.8579746442 3 ^1Ag -197.6120404675 1 ^3Ag -197.7061872828 2 ^3Ag -197.5416382283 3 ^3Ag -197.4795769910 1 ^1B3u -198.4007468911 2 ^1B3u -197.6485270292 3 ^1B3u -197.2142142897 1 ^3B3u -198.4706867030 2 ^3B3u -197.6769600622 3 ^3B3u -197.2466727657 1 ^1B2u -198.4007468911 2 ^1B2u -197.6485270292 3 ^1B2u -197.2142142897 1 ^3B2u -198.4706867030 2 ^3B2u -197.6769600622 3 ^3B2u -197.2466727657 1 ^1B1g -197.8744554453 2 ^1B1g -197.4316970979 3 ^1B1g -197.4188571075 1 ^3B1g -197.9122168888 2 ^3B1g -197.4795746925 3 ^3B1g -197.4313875226 1 ^1B1u -197.9452910620 2 ^1B1u -197.5801524425 3 ^1B1u -197.4719574520 1 ^3B1u -198.1229451597 2 ^3B1u -197.6941222768 3 ^3B1u -197.6501458424 1 ^1B2g -198.0549874662 2 ^1B2g -197.5173794952 3 ^1B2g -197.4529829148 1 ^3B2g -198.1076900242 2 ^3B2g -197.5380661799 3 ^3B2g -197.5223953566 1 ^1B3g -198.0549874662 2 ^1B3g -197.5173794952 3 ^1B3g -197.4529829148 1 ^3B3g -198.1076900242 2 ^3B3g -197.5380661799 3 ^3B3g -197.5223953566 1 ^1Au -197.6499799160 2 ^1Au -197.5807683145 3 ^1Au -197.5801527200 1 ^3Au -197.6501435027 2 ^3Au -197.6154944576 3 ^3Au -197.5886710544 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1367.868 251.798 Date and time (Linux) : Wed Oct 9 10:05:09 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 48 seconds Total wall time used in DALTON: 4 minutes 12 seconds Date and time (Linux) : Wed Oct 9 10:05:09 2019 Host name : nazare078.cluster