************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:49:24 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 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 *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 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 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: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.981920 0.000000 1.000000 0.000000 IC 17.981920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28104.84 MHz ( 0.937477 cm-1) @ Nuclear repulsion energy : 31.153846153846 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 -26.386051 -1.806110 -0.790261 Huckel EHT eigenvalues for symmetry : 2 -0.804982 Huckel EHT eigenvalues for symmetry : 3 -0.804982 Huckel EHT eigenvalues for symmetry : 5 -26.386099 -1.446408 -0.555470 Huckel EHT eigenvalues for symmetry : 6 -0.655018 Huckel EHT eigenvalues for symmetry : 7 -0.655018 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:49:24 2019 Host name : nazare070.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 -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 -198.586928028 1.83D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.004058 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.683758730 3.32D-01 -9.68D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998974 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.688660504 8.71D-02 -4.90D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001299 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.689164446 2.81D-02 -5.04D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000438 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.689209685 4.05D-03 -4.52D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000647 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.689210577 2.46D-04 -8.92D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000623 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.689210580 1.94D-05 -3.41D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000624 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.689210580 2.01D-06 -2.38D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000624 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.689210580 2.77D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.689210580239 2.77D-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 -26.42949478 -1.78755400 -0.75858530 1.48878937 1.74081462 3.44984920 3.86695534 7.50626336 2 B3u -0.81485462 1.31484614 3.62933690 3 B2u -0.81485462 1.31484614 3.62933690 4 B1g 3.86695534 5 B1u -26.42922312 -1.48994290 0.12595828 1.33576298 2.16956276 3.93341884 5.08463434 8.00253652 6 B2g -0.65574245 1.49618030 4.21105767 7 B3g -0.65574245 1.49618030 4.21105767 8 Au 3.93341884 E(LUMO) : 0.12595828 au (symmetry 5) - E(HOMO) : -0.65574245 au (symmetry 7) ------------------------------------------ gap : 0.78170073 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: -198.689210580239 @ Nuclear repulsion: 31.153846153846 @ Electronic energy: -229.843056734085 @ Final gradient norm: 0.000000276756 Date and time (Linux) : Wed Oct 9 09:49:24 2019 Host name : nazare070.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 0.7074 -0.0025 0.0057 -0.3057 0.2190 0.0469 0.0000 2 F :s 0.0020 0.6590 0.1907 -1.3584 0.9766 0.3315 0.0000 3 F :s -0.0003 -0.0290 0.0529 1.7860 -1.0619 -0.1551 -0.0000 4 F :pz -0.0011 -0.1079 0.6466 -0.5349 -0.8657 -0.2073 -0.0000 5 F :pz 0.0008 0.0155 -0.0066 0.6896 0.9582 0.1535 0.0000 6 F :dxx -0.0004 -0.0024 0.0038 -0.0802 0.0311 0.1560 -0.3529 7 F :dyy -0.0004 -0.0024 0.0038 -0.0802 0.0311 0.1560 0.3529 8 F :dzz -0.0006 0.0090 -0.0201 -0.0745 0.1198 -0.4181 -0.0000 Orbital 8 1 F :s 0.3797 2 F :s 2.8176 3 F :s -0.8660 4 F :pz 0.0514 5 F :pz -0.0462 6 F :dxx -0.5892 7 F :dyy -0.5892 8 F :dzz -0.5248 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6801 -0.9510 -0.0319 2 F :px -0.0123 1.0773 0.0839 3 F :dxz -0.0124 -0.0117 0.6954 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6801 -0.9510 -0.0319 2 F :py -0.0123 1.0773 0.0839 3 F :dyz -0.0124 -0.0117 0.6954 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7057 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0021 -0.0019 -0.0696 0.5114 -0.0000 -0.2212 2 F :s 0.0022 0.7327 -0.2402 -0.4306 1.9903 -0.0000 -0.7699 3 F :s -0.0014 0.0217 -0.1887 0.0797 -3.3380 0.0000 1.5034 4 F :pz -0.0008 0.0925 0.7279 -0.8740 -0.2520 0.0000 0.0705 5 F :pz 0.0013 -0.0225 0.2563 1.4870 1.1962 -0.0000 -0.7635 6 F :dxx -0.0003 0.0001 -0.0014 -0.0185 0.0793 0.3542 -0.2612 7 F :dyy -0.0003 0.0001 -0.0014 -0.0185 0.0793 -0.3542 -0.2612 8 F :dzz -0.0006 -0.0034 0.0078 -0.0263 0.1454 -0.0000 0.4354 Orbital 8 1 F :s 0.3028 2 F :s 2.6051 3 F :s -0.1251 4 F :pz 0.0472 5 F :pz -0.3979 6 F :dxx -0.6172 7 F :dyy -0.6172 8 F :dzz -0.5661 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7462 -0.9184 0.0908 2 F :px 0.0075 1.3359 -0.1909 3 F :dxz -0.0003 0.0313 0.7254 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7462 -0.9184 0.0908 2 F :py 0.0075 1.3359 -0.1909 3 F :dyz -0.0003 0.0313 0.7254 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7085 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:49:24 2019 Host name : nazare070.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0912424657730639 Iter. 1: Coupled cluster CC2 energy : -199.0912648567309304 Iter. 2: Coupled cluster CC2 energy : -199.0955077517538996 Iter. 3: Coupled cluster CC2 energy : -199.0961242521334214 Iter. 4: Coupled cluster CC2 energy : -199.0961185511172005 Iter. 5: Coupled cluster CC2 energy : -199.0961191074865440 Iter. 6: Coupled cluster CC2 energy : -199.0961199474910757 Iter. 7: Coupled cluster CC2 energy : -199.0961200278167382 Iter. 8: Coupled cluster CC2 energy : -199.0961199864113382 Iter. 9: Coupled cluster CC2 energy : -199.0961199863120612 CC2 energy converged to within 0.10D-07 is -199.096119986312 Final 2-norm of the CC vector function: 2.00265962D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6892105802 Total MP2 energy: -199.0912424658 Total CC2 energy: -199.0961199863 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.818 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0281377420 27.9770511181 2 1.5354909103 41.7828331116 3 1.5498035216 42.1722990765 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.067982244320973 @@ 1 2 -197.560629075992040 @@ 1 3 -197.546316464703182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2868 % Double Excitation Contribution : 7.7132 % ||T1||/||T2|| : 3.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.955101 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.138732 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.167936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6317 % Double Excitation Contribution : 4.3683 % ||T1||/||T2|| : 4.6789 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 | 16 | | -0.677243 | | 3 3 | 1 1 | 18 | | 0.677243 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.064068 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.064068 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.045819 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.045819 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.094779 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.094779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8097 % Double Excitation Contribution : 28.1903 % ||T1||/||T2|| : 1.5960 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 | 16 | | 0.459072 | | 3 3 | 1 1 | 18 | | 0.459072 | | 6 6 | 1 1 | 32 | | -0.378500 | | 7 7 | 1 1 | 34 | | -0.378500 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.320908 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.320908 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.128747 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.128747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.169481 Printed all double excitations greater than 0.106189 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9292105176 25.2851044077 2 1.3862061395 37.7205878551 3 1.4683750885 39.9565186976 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.166909468662936 @@ 1 2 -197.709913846850753 @@ 1 3 -197.627744897810572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9563 % Double Excitation Contribution (+/-): 0.2179 % / 0.8258 % ||T1||/||T2|| : 9.7372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.986169 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.046655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7290 % Double Excitation Contribution (+/-): 0.0955 % / 0.1755 % ||T1||/||T2|| : 19.1824 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 | 16 | | 0.551332 | | 3 3 | 1 1 | 18 | | 0.551332 | | 6 6 | 1 1 | 32 | | 0.419549 | | 7 7 | 1 1 | 34 | | 0.419549 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.014207 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.014207 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.019402 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.019402 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.011221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199729 Printed all double excitations greater than 0.010412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5389 % Double Excitation Contribution (+/-): 0.1489 % / 0.3122 % ||T1||/||T2|| : 14.6929 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 | 16 | | 0.597961 | | 3 3 | 1 1 | 18 | | -0.597961 | | 6 6 | 1 1 | 32 | | 0.374164 | | 7 7 | 1 1 | 34 | | -0.374164 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.022158 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.022158 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.025563 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.025563 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.016851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013581 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972031122 5.3661696538 2 1.3936402725 37.9228809044 3 1.6266792599 44.2641943288 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.898916874100479 @@ 2 2 -197.702479713851858 @@ 2 3 -197.469440726366173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2004 % Double Excitation Contribution : 3.7996 % ||T1||/||T2|| : 5.0318 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 | 17 | | 0.976605 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.137402 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.045483 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.043388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3250 % Double Excitation Contribution : 5.6750 % ||T1||/||T2|| : 4.0769 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 | 18 | | 0.963918 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.047686 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.114046 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.052964 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.099944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0643 % Double Excitation Contribution : 2.9357 % ||T1||/||T2|| : 5.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.984028 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.104693 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.048194 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034268 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1454746806 3.9585674270 2 1.3638051772 37.1110266654 3 1.6035667007 43.6352695979 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.950645305697435 @@ 2 2 -197.732314809071511 @@ 2 3 -197.492553285653742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9695 % Double Excitation Contribution (+/-): 0.2330 % / 0.7975 % ||T1||/||T2|| : 9.7999 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 | 17 | | 0.989492 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.021430 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.057849 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027055 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.021374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2137 % Double Excitation Contribution (+/-): 0.5927 % / 1.1936 % ||T1||/||T2|| : 7.4150 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 | 18 | | 0.966543 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.052476 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.051693 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.043518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0507 % Double Excitation Contribution (+/-): 0.2460 % / 0.7032 % ||T1||/||T2|| : 10.2149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.972056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022529 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.019898 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | -0.044685 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027224 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.019633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019486 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1972031122 5.3661696538 2 1.3936402725 37.9228809044 3 1.6266792599 44.2641943288 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.898916874100479 @@ 3 2 -197.702479713851858 @@ 3 3 -197.469440726366173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2004 % Double Excitation Contribution : 3.7996 % ||T1||/||T2|| : 5.0318 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 | 18 | | 0.976605 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.137402 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.043388 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3250 % Double Excitation Contribution : 5.6750 % ||T1||/||T2|| : 4.0769 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 | 19 | | 0.963918 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.047686 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.114046 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.052964 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.099944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0643 % Double Excitation Contribution : 2.9357 % ||T1||/||T2|| : 5.7501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.984028 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.048194 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.104693 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034268 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1454746806 3.9585674270 2 1.3638051772 37.1110266654 3 1.6035667007 43.6352695979 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.950645305697435 @@ 3 2 -197.732314809071482 @@ 3 3 -197.492553285653742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9695 % Double Excitation Contribution (+/-): 0.2330 % / 0.7975 % ||T1||/||T2|| : 9.7999 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 | 18 | | 0.989492 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.021430 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.057849 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.021374 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2137 % Double Excitation Contribution (+/-): 0.5927 % / 1.1936 % ||T1||/||T2|| : 7.4150 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 | 19 | | 0.966543 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.052476 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.051693 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.043518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0507 % Double Excitation Contribution (+/-): 0.2460 % / 0.7032 % ||T1||/||T2|| : 10.2149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.972056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022529 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.019898 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | -0.044685 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027224 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.019633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019486 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5242292839 41.4763886677 2 1.5354915542 41.7828506333 3 1.5523665258 42.2420419676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.571890702434587 @@ 4 2 -197.560628432083405 @@ 4 3 -197.543753460534873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3285 % Double Excitation Contribution : 2.6715 % ||T1||/||T2|| : 6.0359 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 | 6 | | -0.659305 | | 3 2 | 1 1 | 4 | | 0.659263 | | 6 7 | 1 1 | 12 | | -0.227997 | | 7 6 | 1 1 | 10 | | 0.227996 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.080575 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.080568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.7829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4870 % Double Excitation Contribution : 5.5130 % ||T1||/||T2|| : 4.1399 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 | 6 | | 0.673205 | | 3 2 | 1 1 | 4 | | 0.673143 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.127388 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.094203 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.094208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194409 Printed all double excitations greater than 0.046960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7153 % Double Excitation Contribution : 73.2847 % ||T1||/||T2|| : 0.6038 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 | 6 | | -0.120706 | | 3 2 | 1 1 | 4 | | -0.120694 | | 6 7 | 1 1 | 12 | | 0.344831 | | 7 6 | 1 1 | 10 | | 0.344876 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.843083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.103374 Printed all double excitations greater than 0.171213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4683752493 39.9565230741 2 1.5231359764 41.4466382566 3 1.5529069195 42.2567468282 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.627744736973796 @@ 4 2 -197.572984009957224 @@ 4 3 -197.543213066833971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5389 % Double Excitation Contribution (+/-): 0.1489 % / 0.3122 % ||T1||/||T2|| : 14.6931 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 | 6 | | 0.597953 | | 3 2 | 1 1 | 4 | | 0.597965 | | 6 7 | 1 1 | 12 | | 0.374165 | | 7 6 | 1 1 | 10 | | 0.374169 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.022157 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.022157 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.025562 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.025564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3181 % Double Excitation Contribution (+/-): 0.3504 % / 1.3315 % ||T1||/||T2|| : 7.6456 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 | 6 | | -0.653045 | | 3 2 | 1 1 | 4 | | 0.653039 | | 6 7 | 1 1 | 12 | | -0.255212 | | 7 6 | 1 1 | 10 | | 0.255180 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.033946 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.033942 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.081697 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.038152 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.038156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2441 % Double Excitation Contribution (+/-): 1.0763 % / 37.6796 % ||T1||/||T2|| : 1.2571 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 | 6 | | 0.298419 | | 3 2 | 1 1 | 4 | | -0.298497 | | 6 7 | 1 1 | 12 | | -0.465701 | | 7 6 | 1 1 | 10 | | 0.465855 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.601657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.156517 Printed all double excitations greater than 0.124508 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6218218329 16.9206328049 2 1.2780036701 34.7762488880 3 1.3910986831 37.8537207389 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.474298153423746 @@ 5 2 -197.818116316241003 @@ 5 3 -197.705021303244791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1687 % Double Excitation Contribution : 2.8313 % ||T1||/||T2|| : 5.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.956622 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.099315 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.039970 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5567 % Double Excitation Contribution : 10.4433 % ||T1||/||T2|| : 2.9284 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 | | 0.903496 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.224123 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.115216 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.115216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.189269 Printed all double excitations greater than 0.064632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8910 % Double Excitation Contribution : 4.1090 % ||T1||/||T2|| : 4.8308 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 | 33 | | 0.691165 | | 3 7 | 1 1 | 35 | | -0.691165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.087904 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.087904 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.060361 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.060361 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.047225 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.047225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040541 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2975824957 8.0976316260 2 1.1786332316 32.0722417075 3 1.2909076510 35.1273840718 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.798537490564058 @@ 5 2 -197.917486754720642 @@ 5 3 -197.805212335280856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6038 % Double Excitation Contribution (+/-): 0.1039 % / 0.2923 % ||T1||/||T2|| : 15.8556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.991261 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015452 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199603 Printed all double excitations greater than 0.012589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9489 % Double Excitation Contribution (+/-): 0.2048 % / 0.8463 % ||T1||/||T2|| : 9.7025 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 | | -0.957186 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.047663 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.023957 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.023957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0313 % Double Excitation Contribution (+/-): 0.3853 % / 0.5835 % ||T1||/||T2|| : 10.1108 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 | 33 | | -0.656415 | | 3 7 | 1 1 | 35 | | -0.656415 | | 5 1 | 1 2 | 7 | | 0.220833 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.035175 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.035175 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021227 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021227 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.028790 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | 0.028790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019685 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409335805 9.2772746482 2 1.5242527869 41.4770282163 3 1.5666702914 42.6312672298 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.755186405844967 @@ 6 2 -197.571867199453635 @@ 6 3 -197.529449694904940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8260 % Double Excitation Contribution : 5.1740 % ||T1||/||T2|| : 4.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.969934 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.172228 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056672 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 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 | 18 | | 0.488251 | | 1 6 | 2 1 | 19 | | 0.213935 | | 5 2 | 2 1 | 8 | | 0.795357 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.243876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6418 % Double Excitation Contribution : 11.3582 % ||T1||/||T2|| : 2.7936 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 | 18 | | 0.776711 | | 5 2 | 2 1 | 8 | | -0.518371 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.087086 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.206004 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.162910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.188300 Printed all double excitations greater than 0.067404 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020829808 8.2200960536 2 1.4735537049 40.0974360175 3 1.5609958739 42.4768584743 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.794037005522057 @@ 6 2 -197.622566281430892 @@ 6 3 -197.535124112431902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.2313 % / 0.9945 % ||T1||/||T2|| : 8.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.988749 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.069969 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028219 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024217 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.1536 % / 1.0321 % ||T1||/||T2|| : 9.1291 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 | 18 | | 0.691608 | | 5 2 | 2 1 | 8 | | 0.689492 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.077099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3922 % Double Excitation Contribution (+/-): 1.6650 % / 2.9427 % ||T1||/||T2|| : 4.5500 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 | 18 | | 0.698115 | | 5 2 | 2 1 | 8 | | -0.667528 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.059557 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.088405 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.100080 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.083722 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.067415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195338 Printed all double excitations greater than 0.042931 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409335805 9.2772746482 2 1.5242527869 41.4770282163 3 1.5666702914 42.6312672298 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.755186405844967 @@ 7 2 -197.571867199453635 @@ 7 3 -197.529449694904940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8260 % Double Excitation Contribution : 5.1740 % ||T1||/||T2|| : 4.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.969934 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.172228 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056672 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194757 Printed all double excitations greater than 0.045493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7723 % Double Excitation Contribution : 8.2277 % ||T1||/||T2|| : 3.3398 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 | 19 | | 0.488251 | | 1 7 | 2 1 | 20 | | 0.213935 | | 5 3 | 2 1 | 9 | | 0.795357 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.243876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6418 % Double Excitation Contribution : 11.3582 % ||T1||/||T2|| : 2.7936 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 | 19 | | 0.776711 | | 5 3 | 2 1 | 9 | | -0.518371 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.087086 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.206004 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.162910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.188300 Printed all double excitations greater than 0.067404 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020829808 8.2200960536 2 1.4735537049 40.0974360175 3 1.5609958739 42.4768584743 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.794037005522085 @@ 7 2 -197.622566281430892 @@ 7 3 -197.535124112431902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7743 % Double Excitation Contribution (+/-): 0.2313 % / 0.9945 % ||T1||/||T2|| : 8.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.988749 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.069969 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028219 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022468 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.1536 % / 1.0321 % ||T1||/||T2|| : 9.1291 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 | 19 | | 0.691608 | | 5 3 | 2 1 | 9 | | 0.689492 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.077099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3922 % Double Excitation Contribution (+/-): 1.6650 % / 2.9427 % ||T1||/||T2|| : 4.5500 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 | 19 | | 0.698115 | | 5 3 | 2 1 | 9 | | -0.667528 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.059557 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.088405 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.100080 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.083722 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.067415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195338 Printed all double excitations greater than 0.042931 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3838533761 37.6565659073 2 1.3910990122 37.8537296951 3 1.7074775838 46.4628285627 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.712266610212595 @@ 8 2 -197.705020974109431 @@ 8 3 -197.388642402511778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1521 % Double Excitation Contribution : 3.8479 % ||T1||/||T2|| : 4.9988 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 | 12 | | -0.691101 | | 3 6 | 1 1 | 10 | | 0.691117 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.086135 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.086133 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.058226 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.058225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8911 % Double Excitation Contribution : 4.1089 % ||T1||/||T2|| : 4.8309 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 | 12 | | 0.691160 | | 3 6 | 1 1 | 10 | | 0.691171 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.087902 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.087900 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.060361 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.060361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1871 % Double Excitation Contribution : 44.8129 % ||T1||/||T2|| : 1.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.525185 | | 7 2 | 1 1 | 4 | | -0.525154 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.454939 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.454966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.148576 Printed all double excitations greater than 0.133885 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3452262176 36.6054674555 2 1.3840814616 37.6627724306 3 1.6884296682 45.9445084120 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.750893768744959 @@ 8 2 -197.712038524670191 @@ 8 3 -197.407690318144404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6869 % Double Excitation Contribution (+/-): 0.5226 % / 0.7905 % ||T1||/||T2|| : 8.6691 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 | 12 | | 0.693334 | | 3 6 | 1 1 | 10 | | 0.693335 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.039545 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.039545 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.023948 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.024936 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.023948 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.024936 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.036560 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.036560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3395 % Double Excitation Contribution (+/-): 0.6573 % / 1.0032 % ||T1||/||T2|| : 7.6956 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 | 12 | | -0.698881 | | 3 6 | 1 1 | 10 | | 0.698881 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.043532 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.043533 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.028059 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.029408 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.028059 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.029408 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.040352 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.040352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2529 % Double Excitation Contribution (+/-): 1.1825 % / 5.5647 % ||T1||/||T2|| : 3.7177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.680404 | | 7 2 | 1 1 | 4 | | 0.680422 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.053005 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.058067 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.053004 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.058065 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.139933 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.139930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.193135 Printed all double excitations greater than 0.051951 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0961199863120612 Iter. 1: Coupled cluster CCSD energy : -199.0895547437363007 Iter. 2: Coupled cluster CCSD energy : -199.0971898793676189 Iter. 3: Coupled cluster CCSD energy : -199.0984812900108238 Iter. 4: Coupled cluster CCSD energy : -199.0986881798411900 Iter. 5: Coupled cluster CCSD energy : -199.0987131314708733 Iter. 6: Coupled cluster CCSD energy : -199.0986787900876891 Iter. 7: Coupled cluster CCSD energy : -199.0986823307667635 Iter. 8: Coupled cluster CCSD energy : -199.0986807852682148 Iter. 9: Coupled cluster CCSD energy : -199.0986806736766539 Iter. 10: Coupled cluster CCSD energy : -199.0986805919428377 Iter. 11: Coupled cluster CCSD energy : -199.0986805910808073 CCSD energy converged to within 0.10D-07 is -199.098680591081 Final 2-norm of the CC vector function: 8.25172357D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0961199863 Total CCSD energy: -199.0986805911 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5048052691 13.7364501287 2 0.5124036505 13.9432126032 3 0.9207356212 25.0544907431 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.593875321980221 @@ 1 2 -198.586276940624430 @@ 1 3 -198.177944969922294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0906 % Double Excitation Contribution : 99.9094 % ||T1||/||T2|| : 0.0301 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 | 16 | | -0.008018 | | 3 3 | 1 1 | 18 | | 0.008018 | | 6 6 | 1 1 | 32 | | 0.018021 | | 6 6 | 2 1 | 33 | | 0.007315 | | 7 7 | 1 1 | 34 | | -0.018021 | | 7 7 | 2 1 | 35 | | -0.007315 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.617896 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.617896 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.322092 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.322092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.006019 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4884 % Double Excitation Contribution : 99.5116 % ||T1||/||T2|| : 0.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.062329 | | 6 6 | 1 1 | 32 | | 0.018125 | | 7 7 | 1 1 | 34 | | 0.018125 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.608660 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.608660 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.334824 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.334824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.013978 Printed all double excitations greater than 0.199511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.8166 % Double Excitation Contribution : 38.1834 % ||T1||/||T2|| : 1.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.778963 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.519923 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.171229 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.171229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.157247 Printed all double excitations greater than 0.123585 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9200275144 25.0352221776 2 1.3761183621 37.4460854704 3 1.4595984012 39.7176928868 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.178653076699504 @@ 1 2 -197.722562228946458 @@ 1 3 -197.639082189899028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5570 % Double Excitation Contribution (+/-): 0.1522 % / 1.2908 % ||T1||/||T2|| : 8.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.983931 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4620 % Double Excitation Contribution (+/-): 0.0920 % / 0.4460 % ||T1||/||T2|| : 13.5970 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 | 16 | | 0.542611 | | 3 3 | 1 1 | 18 | | 0.542611 | | 6 6 | 1 1 | 32 | | 0.429484 | | 7 7 | 1 1 | 34 | | 0.429484 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.023653 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.023653 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.023737 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.023737 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.014934 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.014934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3356 % Double Excitation Contribution (+/-): 0.0827 % / 0.5817 % ||T1||/||T2|| : 12.2277 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 | 16 | | 0.573403 | | 3 3 | 1 1 | 18 | | -0.573403 | | 6 6 | 1 1 | 32 | | 0.409573 | | 7 7 | 1 1 | 34 | | -0.409573 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.026344 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.026344 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.027532 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.027532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016302 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1923862902 5.2350972596 2 0.9812403367 26.7009078048 3 1.3891808452 37.8015337153 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.906294300872304 @@ 2 2 -198.117440254362066 @@ 2 3 -197.709499745902264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7967 % Double Excitation Contribution : 6.2033 % ||T1||/||T2|| : 3.8885 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 | 17 | | 0.964266 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.205380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193697 Printed all double excitations greater than 0.049813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9432 % Double Excitation Contribution : 95.0568 % ||T1||/||T2|| : 0.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.075708 | | 5 6 | 1 1 | 17 | | 0.194189 | | 5 6 | 2 1 | 18 | | -0.060502 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.236555 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.927288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.044467 Printed all double excitations greater than 0.194994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4283 % Double Excitation Contribution : 29.5717 % ||T1||/||T2|| : 1.5432 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 | 18 | | 0.826674 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.399421 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.125412 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.219039 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.109764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.167843 Printed all double excitations greater than 0.108760 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.1426192689 3.8808677221 2 0.9273843662 25.2354122988 3 1.3231169864 36.0038446711 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.956061322169091 @@ 2 2 -198.171296224886618 @@ 2 3 -197.775563604700125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution (+/-): 0.1478 % / 1.1951 % ||T1||/||T2|| : 8.5711 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 | 17 | | 0.987665 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.081042 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2763 % Double Excitation Contribution (+/-): 1.6471 % / 87.0766 % ||T1||/||T2|| : 0.3565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.153536 | | 5 6 | 1 1 | 17 | | 0.267631 | | 5 6 | 2 1 | 18 | | -0.097933 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.896669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.067160 Printed all double excitations greater than 0.188387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7274 % Double Excitation Contribution (+/-): 0.7187 % / 84.5539 % ||T1||/||T2|| : 0.4156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.094569 | | 5 6 | 1 1 | 17 | | -0.120755 | | 5 6 | 2 1 | 18 | | -0.328223 | | 5 6 | 3 1 | 19 | | -0.084871 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.843582 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.293496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.076753 Printed all double excitations greater than 0.184686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1923862902 5.2350972596 2 0.9812403367 26.7009078048 3 1.3891808452 37.8015337153 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.906294300872332 @@ 3 2 -198.117440254362094 @@ 3 3 -197.709499745902292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7967 % Double Excitation Contribution : 6.2033 % ||T1||/||T2|| : 3.8885 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 | 18 | | 0.964266 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.205380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193697 Printed all double excitations greater than 0.049813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9432 % Double Excitation Contribution : 95.0568 % ||T1||/||T2|| : 0.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.075708 | | 5 7 | 1 1 | 18 | | 0.194189 | | 5 7 | 2 1 | 19 | | -0.060502 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.236555 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.927288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.044467 Printed all double excitations greater than 0.194994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4283 % Double Excitation Contribution : 29.5717 % ||T1||/||T2|| : 1.5432 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 | 19 | | 0.826674 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.125412 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.399421 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.219039 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.109764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.167843 Printed all double excitations greater than 0.108760 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.1426192689 3.8808677221 2 0.9273843662 25.2354122988 3 1.3231169864 36.0038446711 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.956061322169091 @@ 3 2 -198.171296224886618 @@ 3 3 -197.775563604700125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution (+/-): 0.1478 % / 1.1951 % ||T1||/||T2|| : 8.5711 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 | 18 | | 0.987665 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.081042 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2763 % Double Excitation Contribution (+/-): 1.6471 % / 87.0766 % ||T1||/||T2|| : 0.3565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.153536 | | 5 7 | 1 1 | 18 | | 0.267631 | | 5 7 | 2 1 | 19 | | -0.097933 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.896669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.067160 Printed all double excitations greater than 0.188387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7274 % Double Excitation Contribution (+/-): 0.7187 % / 84.5539 % ||T1||/||T2|| : 0.4156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.094569 | | 5 7 | 1 1 | 18 | | -0.120755 | | 5 7 | 2 1 | 19 | | -0.328223 | | 5 7 | 3 1 | 20 | | -0.084871 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.843582 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.293496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.076753 Printed all double excitations greater than 0.184686 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5048048025 13.7364374326 2 1.0545702879 28.6963172807 3 1.5203598425 41.3710958122 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.593875788552367 @@ 4 2 -198.044110303171834 @@ 4 3 -197.578320748562419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0459 % Double Excitation Contribution : 99.9541 % ||T1||/||T2|| : 0.0214 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 | 6 | | -0.005707 | | 3 2 | 1 1 | 4 | | -0.005707 | | 6 7 | 1 1 | 12 | | 0.012823 | | 6 7 | 2 1 | 13 | | 0.005209 | | 7 6 | 1 1 | 10 | | 0.012823 | | 7 6 | 2 1 | 11 | | 0.005209 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.879817 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.458622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.004284 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2619 % Double Excitation Contribution : 99.7381 % ||T1||/||T2|| : 0.0512 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 | 6 | | -0.030084 | | 3 2 | 1 1 | 4 | | -0.030084 | | 6 7 | 1 1 | 12 | | -0.018649 | | 7 6 | 1 1 | 10 | | -0.018649 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.443353 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.867893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.010236 Printed all double excitations greater than 0.199738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6848 % Double Excitation Contribution : 2.3152 % ||T1||/||T2|| : 6.4956 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 | 6 | | -0.602666 | | 3 2 | 1 1 | 4 | | 0.602666 | | 6 7 | 1 1 | 12 | | -0.353855 | | 7 6 | 1 1 | 10 | | 0.353855 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.032390 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.032390 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.068775 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.068775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4908670360 13.3571715116 2 0.9757313054 26.5509994374 3 1.4595984011 39.7176928856 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.607813555118753 @@ 4 2 -198.122949285664248 @@ 4 3 -197.639082189943309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1823 % Double Excitation Contribution (+/-): 0.0489 % / 99.7688 % ||T1||/||T2|| : 0.0427 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 | 6 | | -0.009038 | | 3 2 | 1 1 | 4 | | 0.009038 | | 6 7 | 1 1 | 12 | | 0.026416 | | 6 7 | 2 1 | 13 | | 0.010764 | | 7 6 | 1 1 | 10 | | -0.026416 | | 7 6 | 2 1 | 11 | | -0.010764 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.901964 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.409785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.008539 Printed all double excitations greater than 0.199818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8587 % Double Excitation Contribution (+/-): 0.0717 % / 99.0697 % ||T1||/||T2|| : 0.0931 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 | 6 | | 0.055277 | | 3 2 | 1 1 | 4 | | -0.055277 | | 6 7 | 1 1 | 12 | | 0.031908 | | 7 6 | 1 1 | 10 | | -0.031908 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.393027 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.888835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.018533 Printed all double excitations greater than 0.199139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3356 % Double Excitation Contribution (+/-): 0.0827 % / 0.5817 % ||T1||/||T2|| : 12.2277 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 | 6 | | 0.573403 | | 3 2 | 1 1 | 4 | | 0.573403 | | 6 7 | 1 1 | 12 | | 0.409573 | | 7 6 | 1 1 | 10 | | 0.409573 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.026344 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.026344 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.027532 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.027532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016302 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 0.6194965984 16.8573599549 2 1.0244181608 27.8758361663 3 1.2706544261 34.5762657855 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.479183992716003 @@ 5 2 -198.074262430239202 @@ 5 3 -197.828026165023601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1985 % Double Excitation Contribution : 4.8015 % ||T1||/||T2|| : 4.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.142039 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.060696 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.059276 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.059276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195139 Printed all double excitations greater than 0.043825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9942 % Double Excitation Contribution : 90.0058 % ||T1||/||T2|| : 0.3332 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 | | -0.306880 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.641123 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.641123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.063227 Printed all double excitations greater than 0.189743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6188 % Double Excitation Contribution : 28.3812 % ||T1||/||T2|| : 1.5885 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 | | 0.802571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.355738 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | -0.144255 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.226775 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.226773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.169256 Printed all double excitations greater than 0.106548 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.2888490881 7.8599835141 2 0.5554483085 15.1145173305 3 1.1631180651 31.6500525510 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.809831503013640 @@ 5 2 -198.543232282613985 @@ 5 3 -197.935562525981368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5450 % Double Excitation Contribution (+/-): 0.0946 % / 0.3604 % ||T1||/||T2|| : 14.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.990683 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.013597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4356 % Double Excitation Contribution (+/-): 0.0474 % / 99.5170 % ||T1||/||T2|| : 0.0661 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 | 33 | | 0.024870 | | 3 7 | 1 1 | 35 | | 0.024870 | | 5 1 | 1 2 | 7 | | 0.028293 | | 5 1 | 1 3 | 13 | | 0.038458 | | 6 2 | 1 1 | 19 | | -0.016431 | | 7 3 | 1 1 | 21 | | -0.016431 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.701000 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.701000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.013200 Printed all double excitations greater than 0.199564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8965 % Double Excitation Contribution (+/-): 0.1213 % / 1.9821 % ||T1||/||T2|| : 6.8221 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 | | -0.957801 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.105102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029007 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.3192878004 8.6882630094 2 0.8634988472 23.4969988949 3 1.4082984591 38.3217504532 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.779392790712848 @@ 6 2 -198.235181743922112 @@ 6 3 -197.690382131969415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6378 % Double Excitation Contribution : 12.3622 % ||T1||/||T2|| : 2.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.932387 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.316401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.187230 Printed all double excitations greater than 0.070320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5290 % Double Excitation Contribution : 88.4710 % ||T1||/||T2|| : 0.3610 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 | 19 | | -0.082562 | | 5 2 | 1 1 | 7 | | 0.322164 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.909074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.067909 Printed all double excitations greater than 0.188118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2779 % Double Excitation Contribution : 96.7221 % ||T1||/||T2|| : 0.1841 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 | 19 | | -0.155644 | | 5 2 | 1 1 | 7 | | 0.056112 | | 5 2 | 2 1 | 8 | | 0.060605 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.659433 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.704372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.036210 Printed all double excitations greater than 0.196695 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.2927767773 7.9668613738 2 0.7869945505 21.4152110850 3 1.4307111189 38.9316299497 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.805903813818560 @@ 6 2 -198.311686040573335 @@ 6 3 -197.667969472185831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7523 % Double Excitation Contribution (+/-): 0.1249 % / 2.1228 % ||T1||/||T2|| : 6.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.983507 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.126085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2530 % Double Excitation Contribution (+/-): 1.2612 % / 75.4857 % ||T1||/||T2|| : 0.5504 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 | 19 | | -0.163383 | | 5 2 | 1 1 | 7 | | 0.440049 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.841690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.096443 Printed all double excitations greater than 0.175211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0639 % Double Excitation Contribution (+/-): 0.7297 % / 78.2064 % ||T1||/||T2|| : 0.5166 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 | 18 | | 0.209855 | | 1 6 | 2 1 | 19 | | -0.260682 | | 5 2 | 2 1 | 8 | | 0.293625 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | 0.549803 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.662764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.091791 Printed all double excitations greater than 0.177692 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.3192878004 8.6882630094 2 0.8634988472 23.4969988949 3 1.4082984591 38.3217504532 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.779392790712848 @@ 7 2 -198.235181743922112 @@ 7 3 -197.690382131969415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6378 % Double Excitation Contribution : 12.3622 % ||T1||/||T2|| : 2.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.932387 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.316401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.187230 Printed all double excitations greater than 0.070320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5290 % Double Excitation Contribution : 88.4710 % ||T1||/||T2|| : 0.3610 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 | 20 | | -0.082562 | | 5 3 | 1 1 | 8 | | 0.322164 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.909074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.067909 Printed all double excitations greater than 0.188118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2779 % Double Excitation Contribution : 96.7221 % ||T1||/||T2|| : 0.1841 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 | 20 | | -0.155644 | | 5 3 | 1 1 | 8 | | 0.056112 | | 5 3 | 2 1 | 9 | | 0.060605 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.659433 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.704372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.036210 Printed all double excitations greater than 0.196695 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.2927767773 7.9668613738 2 0.7869945505 21.4152110850 3 1.4307111189 38.9316299497 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.805903813818531 @@ 7 2 -198.311686040573335 @@ 7 3 -197.667969472185831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7523 % Double Excitation Contribution (+/-): 0.1249 % / 2.1228 % ||T1||/||T2|| : 6.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.983507 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.126085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2530 % Double Excitation Contribution (+/-): 1.2612 % / 75.4857 % ||T1||/||T2|| : 0.5504 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 | 20 | | -0.163383 | | 5 3 | 1 1 | 8 | | 0.440049 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.841690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.096443 Printed all double excitations greater than 0.175211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0639 % Double Excitation Contribution (+/-): 0.7297 % / 78.2064 % ||T1||/||T2|| : 0.5166 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 | 19 | | 0.209855 | | 1 7 | 2 1 | 20 | | -0.260682 | | 5 3 | 2 1 | 9 | | 0.293625 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | 0.549803 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.662764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.091791 Printed all double excitations greater than 0.177692 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5499852382 14.9658596267 2 1.0021379409 27.2695605411 3 1.3938655154 37.9290100777 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.548695352871533 @@ 8 2 -198.096542650185569 @@ 8 3 -197.704815075639146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0508 % Double Excitation Contribution : 99.9492 % ||T1||/||T2|| : 0.0225 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 | 12 | | 0.012168 | | 3 6 | 1 1 | 10 | | -0.012168 | | 6 3 | 1 1 | 6 | | -0.008514 | | 7 2 | 1 1 | 4 | | 0.008514 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702620 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.004507 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2903 % Double Excitation Contribution : 99.7097 % ||T1||/||T2|| : 0.0540 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 | 12 | | -0.032555 | | 3 6 | 1 1 | 10 | | -0.032555 | | 6 3 | 1 1 | 6 | | -0.018334 | | 7 2 | 1 1 | 4 | | -0.018334 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.688004 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.688004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.010775 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6695 % Double Excitation Contribution : 3.3305 % ||T1||/||T2|| : 5.3875 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 | 12 | | -0.687771 | | 3 6 | 1 1 | 10 | | 0.687771 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.080525 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.080525 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.043397 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.043397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036499 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5531138270 15.0509928574 2 0.9132407472 24.8505448469 3 1.3509013366 36.7598953012 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.545566764116330 @@ 8 2 -198.185439843929061 @@ 8 3 -197.747779254434619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2026 % Double Excitation Contribution (+/-): 0.0477 % / 99.7496 % ||T1||/||T2|| : 0.0451 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 | 12 | | 0.024302 | | 3 6 | 1 1 | 10 | | 0.024302 | | 6 3 | 1 1 | 6 | | -0.016879 | | 7 2 | 1 1 | 4 | | -0.016879 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701923 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.009003 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8982 % Double Excitation Contribution (+/-): 0.0739 % / 99.0279 % ||T1||/||T2|| : 0.0952 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 | 12 | | 0.056037 | | 3 6 | 1 1 | 10 | | -0.056037 | | 6 3 | 1 1 | 6 | | 0.033707 | | 7 2 | 1 1 | 4 | | -0.033707 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685639 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.018955 Printed all double excitations greater than 0.199100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9743 % Double Excitation Contribution (+/-): 0.2808 % / 0.7449 % ||T1||/||T2|| : 9.8232 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 | 12 | | 0.686506 | | 3 6 | 1 1 | 10 | | 0.686506 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.037802 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.037802 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.027689 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.027689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020255 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0986805910808073 Iter. 1: Coupled cluster CC3 energy : -199.1070240765444623 Iter. 2: Coupled cluster CC3 energy : -199.1065747232291017 Iter. 3: Coupled cluster CC3 energy : -199.1072526258335245 Iter. 4: Coupled cluster CC3 energy : -199.1073199364845152 Iter. 5: Coupled cluster CC3 energy : -199.1072914457037371 Iter. 6: Coupled cluster CC3 energy : -199.1072995881790177 Iter. 7: Coupled cluster CC3 energy : -199.1072985955710521 Iter. 8: Coupled cluster CC3 energy : -199.1072988495564857 Iter. 9: Coupled cluster CC3 energy : -199.1072987568483939 Iter. 10: Coupled cluster CC3 energy : -199.1072986787295633 Iter. 11: Coupled cluster CC3 energy : -199.1072986871051285 CC3 energy converged to within 0.10D-07 is -199.107298687105 Final 2-norm of the CC vector function: 3.29212246D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0986805911 Total CC3 energy: -199.1072986871 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.920736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3855140996 10.4903722833 2 0.3986723940 10.8484276878 3 0.8359353726 22.7469585982 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.721784587478197 @@ 1 2 -198.708626293076151 @@ 1 3 -198.271363314516861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0694 % Double Excitation Contribution : 99.9306 % ||T1||/||T2|| : 0.0263 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 | 16 | | -0.006460 | | 3 3 | 1 1 | 18 | | 0.006460 | | 6 6 | 1 1 | 32 | | 0.015652 | | 6 6 | 2 1 | 33 | | 0.007287 | | 7 7 | 1 1 | 34 | | -0.015652 | | 7 7 | 2 1 | 35 | | -0.007287 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.637474 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.637474 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.282273 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.282273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.005268 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3606 % Double Excitation Contribution : 99.6394 % ||T1||/||T2|| : 0.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.053188 | | 6 6 | 1 1 | 32 | | 0.015742 | | 7 7 | 1 1 | 34 | | 0.015742 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.621910 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.621910 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.310144 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.310144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.012011 Printed all double excitations greater than 0.199639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9780 % Double Excitation Contribution : 65.0220 % ||T1||/||T2|| : 0.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.583109 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.560598 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.352814 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.352814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.118284 Printed all double excitations greater than 0.161272 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.835935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387565 10.546187 2 0.400557 10.899724 3 0.838150 22.807226 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387514 10.544783 2 0.400510 10.898432 3 0.838109 22.806094 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.269190142456893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0697 % Double Excitation Contribution : 99.9303 % ||T1||/||T2|| : 0.0264 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 | 16 | | -0.006492 | | 3 3 | 1 1 | 18 | | 0.006492 | | 6 6 | 1 1 | 32 | | 0.015696 | | 6 6 | 2 1 | 33 | | 0.007281 | | 7 7 | 1 1 | 34 | | -0.015696 | | 7 7 | 2 1 | 35 | | -0.007281 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.636840 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.636840 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.283661 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.283661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.005281 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3611 % Double Excitation Contribution : 99.6389 % ||T1||/||T2|| : 0.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.053200 | | 6 6 | 1 1 | 32 | | 0.015782 | | 7 7 | 1 1 | 34 | | 0.015782 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.621445 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.621445 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.311079 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.311079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.012019 Printed all double excitations greater than 0.199639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6032 % Double Excitation Contribution : 64.3968 % ||T1||/||T2|| : 0.7436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.588351 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.563222 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.347123 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.347123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.119337 Printed all double excitations greater than 0.160495 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396970 10.802097 2 0.409260 11.136519 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396795 10.797349 2 0.409098 11.132128 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396798 10.797434 2 0.409101 11.132207 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.698197582362013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0713 % Double Excitation Contribution : 99.9287 % ||T1||/||T2|| : 0.0267 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 | 16 | | -0.006642 | | 3 3 | 1 1 | 18 | | 0.006642 | | 6 6 | 1 1 | 32 | | 0.015886 | | 6 6 | 2 1 | 33 | | 0.007259 | | 7 7 | 1 1 | 34 | | -0.015886 | | 7 7 | 2 1 | 35 | | -0.007259 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634149 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634149 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.289474 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.289474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.005342 Printed all double excitations greater than 0.199929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3634 % Double Excitation Contribution : 99.6366 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.053272 | | 6 6 | 1 1 | 32 | | 0.015956 | | 7 7 | 1 1 | 34 | | 0.015956 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.619476 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.619476 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.315006 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.315006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.012056 Printed all double excitations greater than 0.199636 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397043 10.804096 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397039 10.803968 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.710260171726759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0714 % Double Excitation Contribution : 99.9286 % ||T1||/||T2|| : 0.0267 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 | 16 | | -0.006646 | | 3 3 | 1 1 | 18 | | 0.006646 | | 6 6 | 1 1 | 32 | | 0.015894 | | 6 6 | 2 1 | 33 | | 0.007261 | | 7 7 | 1 1 | 34 | | -0.015894 | | 7 7 | 2 1 | 35 | | -0.007261 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634124 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634124 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.289520 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.289520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.005344 Printed all double excitations greater than 0.199929 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.459598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9187098589 24.9993669476 2 1.3717431387 37.3270295839 3 1.4540371104 39.5663624672 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.188588828219793 @@ 1 2 -197.735555548430000 @@ 1 3 -197.653261576683576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3170 % Double Excitation Contribution (+/-): 0.1593 % / 1.5237 % ||T1||/||T2|| : 7.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982687 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2480 % Double Excitation Contribution (+/-): 0.1123 % / 0.6397 % ||T1||/||T2|| : 11.4883 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 | 16 | | 0.543418 | | 3 3 | 1 1 | 18 | | 0.543418 | | 6 6 | 1 1 | 32 | | 0.427823 | | 7 7 | 1 1 | 34 | | 0.427823 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.031457 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031457 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028905 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028905 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.018337 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.018337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0506 % Double Excitation Contribution (+/-): 0.1153 % / 0.8341 % ||T1||/||T2|| : 10.2141 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 | 16 | | 0.574539 | | 3 3 | 1 1 | 18 | | -0.574539 | | 6 6 | 1 1 | 32 | | 0.406227 | | 7 7 | 1 1 | 34 | | -0.406227 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.035750 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.035750 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035226 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.035226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019488 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= 1.454037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918711 24.999398 2 1.371748 37.327152 3 1.454041 39.566481 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.653257236722084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3170 % Double Excitation Contribution (+/-): 0.1593 % / 1.5237 % ||T1||/||T2|| : 7.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982687 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2480 % Double Excitation Contribution (+/-): 0.1123 % / 0.6397 % ||T1||/||T2|| : 11.4883 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 | 16 | | 0.543418 | | 3 3 | 1 1 | 18 | | 0.543418 | | 6 6 | 1 1 | 32 | | 0.427823 | | 7 7 | 1 1 | 34 | | 0.427823 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.031457 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031457 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028905 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028905 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.018337 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.018337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0506 % Double Excitation Contribution (+/-): 0.1153 % / 0.8341 % ||T1||/||T2|| : 10.2141 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 | 16 | | 0.574539 | | 3 3 | 1 1 | 18 | | -0.574539 | | 6 6 | 1 1 | 32 | | 0.406227 | | 7 7 | 1 1 | 34 | | -0.406227 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.035750 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.035750 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.035226 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.035226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019488 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= 1.371748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918830 25.002627 2 1.371852 37.329980 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= 1.371852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.918830 25.002626 2 1.371851 37.329978 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.735447197603293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3216 % Double Excitation Contribution (+/-): 0.1591 % / 1.5194 % ||T1||/||T2|| : 7.6537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982709 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1116 % / 0.6357 % ||T1||/||T2|| : 11.5246 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 | 16 | | 0.543438 | | 3 3 | 1 1 | 18 | | 0.543438 | | 6 6 | 1 1 | 32 | | 0.427821 | | 7 7 | 1 1 | 34 | | 0.427821 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.031325 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.031325 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.028777 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.028777 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.018290 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.018290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017289 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.918830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.919403 25.018217 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.919403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.919402 25.018214 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.187896223263095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3437 % Double Excitation Contribution (+/-): 0.1584 % / 1.4979 % ||T1||/||T2|| : 7.7056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982819 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.075721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025739 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.389181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885688852 5.1312203849 2 0.8534615391 23.2238698491 3 1.2768120339 34.7438228197 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.918729801917124 @@ 2 2 -198.253837147997700 @@ 2 3 -197.830486653156328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8304 % Double Excitation Contribution : 8.1696 % ||T1||/||T2|| : 3.3527 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 | 17 | | 0.953999 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.245841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191656 Printed all double excitations greater than 0.057165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3456 % Double Excitation Contribution : 94.6544 % ||T1||/||T2|| : 0.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.067076 | | 5 6 | 1 1 | 17 | | 0.215333 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.221150 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.931810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.046241 Printed all double excitations greater than 0.194581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9937 % Double Excitation Contribution : 98.0063 % ||T1||/||T2|| : 0.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.062750 | | 5 6 | 1 1 | 17 | | 0.057054 | | 5 6 | 2 1 | 18 | | 0.100012 | | 5 6 | 3 1 | 19 | | 0.043687 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.849135 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.439576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.028240 Printed all double excitations greater than 0.197996 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= 1.276812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188759 5.136396 2 0.856895 23.317309 3 1.279867 34.826951 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= 1.279867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188755 5.136273 2 0.856803 23.314787 3 1.279785 34.824726 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.827513507945099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 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 | 17 | | 0.954313 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.244725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3489 % Double Excitation Contribution : 94.6511 % ||T1||/||T2|| : 0.2377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.067271 | | 5 6 | 1 1 | 17 | | 0.215169 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.222364 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.931379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.046255 Printed all double excitations greater than 0.194578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0240 % Double Excitation Contribution : 97.9760 % ||T1||/||T2|| : 0.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.063244 | | 5 6 | 1 1 | 17 | | 0.057437 | | 5 6 | 2 1 | 18 | | 0.100879 | | 5 6 | 3 1 | 19 | | 0.043826 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.847951 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.440923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.028454 Printed all double excitations greater than 0.197966 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189430 5.154651 2 0.868043 23.620643 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.868043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189413 5.154196 2 0.867776 23.613380 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.867776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189414 5.154206 2 0.867782 23.613558 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.239516373329195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0808 % Double Excitation Contribution : 7.9192 % ||T1||/||T2|| : 3.4099 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 | 17 | | 0.955321 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.241094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3510 % Double Excitation Contribution : 94.6490 % ||T1||/||T2|| : 0.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.067910 | | 5 6 | 1 1 | 17 | | 0.214425 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.225996 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.930118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.046265 Printed all double excitations greater than 0.194575 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190359 5.179937 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190358 5.179908 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.916940578481586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3174 % Double Excitation Contribution : 7.6826 % ||T1||/||T2|| : 3.4665 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 | 17 | | 0.956568 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.236529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.323117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412601867 3.8438852141 2 0.7985723083 21.7302579006 3 1.1779363388 32.0532782887 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.966038500395769 @@ 2 2 -198.308726378806341 @@ 2 3 -197.929362348350139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3110 % Double Excitation Contribution (+/-): 0.1520 % / 1.5370 % ||T1||/||T2|| : 7.6293 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 | 17 | | 0.985812 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.097453 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1461 % Double Excitation Contribution (+/-): 1.5373 % / 87.3166 % ||T1||/||T2|| : 0.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.133146 | | 5 6 | 1 1 | 17 | | 0.294208 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.907272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.066772 Printed all double excitations greater than 0.188525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9631 % Double Excitation Contribution (+/-): 0.6081 % / 95.4288 % ||T1||/||T2|| : 0.2031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.072130 | | 5 6 | 1 1 | 17 | | -0.104689 | | 5 6 | 2 1 | 18 | | -0.120126 | | 5 6 | 3 1 | 19 | | -0.078043 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.927074 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.231300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039815 Printed all double excitations greater than 0.195997 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= 1.177936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141438 3.848717 2 0.802986 21.850365 3 1.182613 32.180531 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= 1.182613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141433 3.848598 2 0.802848 21.846618 3 1.182468 32.176580 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= 1.182468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141433 3.848599 2 0.802853 21.846730 3 1.182472 32.176700 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.924826673141837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3247 % Double Excitation Contribution (+/-): 0.1518 % / 1.5235 % ||T1||/||T2|| : 7.6610 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 | 17 | | 0.985887 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.096863 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1967 % Double Excitation Contribution (+/-): 1.5433 % / 87.2600 % ||T1||/||T2|| : 0.3551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.133794 | | 5 6 | 1 1 | 17 | | 0.294274 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.906410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.066923 Printed all double excitations greater than 0.188471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9939 % Double Excitation Contribution (+/-): 0.6173 % / 95.3888 % ||T1||/||T2|| : 0.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.073609 | | 5 6 | 1 1 | 17 | | -0.105320 | | 5 6 | 2 1 | 18 | | -0.119653 | | 5 6 | 3 1 | 19 | | -0.078413 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.925526 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.235104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.039970 Printed all double excitations greater than 0.195965 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141876 3.860636 2 0.812932 22.120998 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.812932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141867 3.860406 2 0.812688 22.114368 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.812688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141867 3.860408 2 0.812694 22.114524 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.294604873005369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3556 % Double Excitation Contribution (+/-): 0.1513 % / 1.4931 % ||T1||/||T2|| : 7.7338 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 | 17 | | 0.986056 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.095523 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2919 % Double Excitation Contribution (+/-): 1.5564 % / 87.1517 % ||T1||/||T2|| : 0.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.135302 | | 5 6 | 1 1 | 17 | | 0.294031 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.904607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.067207 Printed all double excitations greater than 0.188370 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142563 3.879335 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142563 3.879335 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 -198.964735736772354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.1507 % / 1.4513 % ||T1||/||T2|| : 7.8372 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 | 17 | | 0.986290 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.093657 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.389181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885688852 5.1312203849 2 0.8534615391 23.2238698491 3 1.2768120339 34.7438228197 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.918729801917124 @@ 3 2 -198.253837147997700 @@ 3 3 -197.830486653156328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8304 % Double Excitation Contribution : 8.1696 % ||T1||/||T2|| : 3.3527 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 | 18 | | 0.953999 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.245841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191656 Printed all double excitations greater than 0.057165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3456 % Double Excitation Contribution : 94.6544 % ||T1||/||T2|| : 0.2376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.067076 | | 5 7 | 1 1 | 18 | | 0.215333 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.221150 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.931810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.046241 Printed all double excitations greater than 0.194581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9937 % Double Excitation Contribution : 98.0063 % ||T1||/||T2|| : 0.1426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.062750 | | 5 7 | 1 1 | 18 | | 0.057054 | | 5 7 | 2 1 | 19 | | 0.100012 | | 5 7 | 3 1 | 20 | | 0.043687 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.849135 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.439576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.028240 Printed all double excitations greater than 0.197996 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= 1.276812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188759 5.136396 2 0.856895 23.317309 3 1.279867 34.826951 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= 1.279867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188755 5.136273 2 0.856803 23.314787 3 1.279785 34.824726 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.827513507945099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8898 % Double Excitation Contribution : 8.1102 % ||T1||/||T2|| : 3.3660 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 | 18 | | 0.954313 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.244725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3489 % Double Excitation Contribution : 94.6511 % ||T1||/||T2|| : 0.2377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.067271 | | 5 7 | 1 1 | 18 | | 0.215169 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.222364 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.931379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.046255 Printed all double excitations greater than 0.194578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0240 % Double Excitation Contribution : 97.9760 % ||T1||/||T2|| : 0.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.063244 | | 5 7 | 1 1 | 18 | | 0.057437 | | 5 7 | 2 1 | 19 | | 0.100879 | | 5 7 | 3 1 | 20 | | 0.043826 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.847951 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.440923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.028454 Printed all double excitations greater than 0.197966 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189430 5.154651 2 0.868043 23.620643 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.868043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189413 5.154196 2 0.867776 23.613380 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.867776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189414 5.154206 2 0.867782 23.613558 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.239516373329224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0808 % Double Excitation Contribution : 7.9192 % ||T1||/||T2|| : 3.4099 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 | 18 | | 0.955321 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.241094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3510 % Double Excitation Contribution : 94.6490 % ||T1||/||T2|| : 0.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.067910 | | 5 7 | 1 1 | 18 | | 0.214425 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.225996 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.930118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.046265 Printed all double excitations greater than 0.194575 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190359 5.179937 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190358 5.179908 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.916940578481586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3174 % Double Excitation Contribution : 7.6826 % ||T1||/||T2|| : 3.4665 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 | 18 | | 0.956568 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.236529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055435 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.323117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412601867 3.8438852141 2 0.7985723083 21.7302579006 3 1.1779363388 32.0532782887 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.966038500395769 @@ 3 2 -198.308726378806341 @@ 3 3 -197.929362348350139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3110 % Double Excitation Contribution (+/-): 0.1520 % / 1.5370 % ||T1||/||T2|| : 7.6293 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 | 18 | | 0.985812 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.097453 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1461 % Double Excitation Contribution (+/-): 1.5373 % / 87.3166 % ||T1||/||T2|| : 0.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.133146 | | 5 7 | 1 1 | 18 | | 0.294208 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.907272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.066772 Printed all double excitations greater than 0.188525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9631 % Double Excitation Contribution (+/-): 0.6081 % / 95.4288 % ||T1||/||T2|| : 0.2031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.072130 | | 5 7 | 1 1 | 18 | | -0.104689 | | 5 7 | 2 1 | 19 | | -0.120126 | | 5 7 | 3 1 | 20 | | -0.078043 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.927074 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.231300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039815 Printed all double excitations greater than 0.195997 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= 1.177936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141438 3.848717 2 0.802986 21.850365 3 1.182613 32.180531 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= 1.182613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141433 3.848598 2 0.802848 21.846618 3 1.182468 32.176580 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= 1.182468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141433 3.848599 2 0.802853 21.846730 3 1.182472 32.176700 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.924826673141837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3247 % Double Excitation Contribution (+/-): 0.1518 % / 1.5235 % ||T1||/||T2|| : 7.6610 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 | 18 | | 0.985887 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.096863 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1967 % Double Excitation Contribution (+/-): 1.5433 % / 87.2600 % ||T1||/||T2|| : 0.3551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.133794 | | 5 7 | 1 1 | 18 | | 0.294274 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.906410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.066923 Printed all double excitations greater than 0.188471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9939 % Double Excitation Contribution (+/-): 0.6173 % / 95.3888 % ||T1||/||T2|| : 0.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.073609 | | 5 7 | 1 1 | 18 | | -0.105320 | | 5 7 | 2 1 | 19 | | -0.119653 | | 5 7 | 3 1 | 20 | | -0.078413 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.925526 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.235104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.039970 Printed all double excitations greater than 0.195965 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141876 3.860636 2 0.812932 22.120998 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.812932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141867 3.860406 2 0.812688 22.114368 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.812688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141867 3.860408 2 0.812694 22.114524 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.294604873005369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3556 % Double Excitation Contribution (+/-): 0.1513 % / 1.4931 % ||T1||/||T2|| : 7.7338 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 | 18 | | 0.986056 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.095523 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2919 % Double Excitation Contribution (+/-): 1.5564 % / 87.1517 % ||T1||/||T2|| : 0.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.135302 | | 5 7 | 1 1 | 18 | | 0.294031 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.904607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.067207 Printed all double excitations greater than 0.188370 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142563 3.879335 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142563 3.879335 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 -198.964735736772354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.1507 % / 1.4513 % ||T1||/||T2|| : 7.8372 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 | 18 | | 0.986290 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.093657 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.520360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681937041 10.0190603447 2 0.8228184799 22.3900297909 3 1.5152472750 41.2319757742 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.739104983050254 @@ 4 2 -198.284480207231667 @@ 4 3 -197.592051412067320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0336 % Double Excitation Contribution : 99.9664 % ||T1||/||T2|| : 0.0183 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 | 6 | | -0.004388 | | 3 2 | 1 1 | 4 | | -0.004388 | | 6 7 | 1 1 | 12 | | 0.010868 | | 6 7 | 2 1 | 13 | | 0.005222 | | 7 6 | 1 1 | 10 | | 0.010868 | | 7 6 | 2 1 | 11 | | 0.005222 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.915880 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.382511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.003664 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0785 % Double Excitation Contribution : 99.9215 % ||T1||/||T2|| : 0.0280 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 | 6 | | -0.016821 | | 2 3 | 2 1 | 7 | | -0.006300 | | 3 2 | 1 1 | 4 | | -0.016821 | | 3 2 | 2 1 | 5 | | -0.006300 | | 6 7 | 1 1 | 12 | | -0.007945 | | 7 6 | 1 1 | 10 | | -0.007945 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.378079 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.912623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005602 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7197 % Double Excitation Contribution : 3.2803 % ||T1||/||T2|| : 5.4300 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 | 6 | | -0.604116 | | 3 2 | 1 1 | 4 | | 0.604116 | | 6 7 | 1 1 | 12 | | -0.344439 | | 7 6 | 1 1 | 10 | | 0.344439 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.042629 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.042629 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.091681 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.091681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036223 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= 1.515247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368367 10.023787 2 0.823203 22.400487 3 1.515251 41.232086 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.592047369003836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0336 % Double Excitation Contribution : 99.9664 % ||T1||/||T2|| : 0.0183 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 | 6 | | -0.004390 | | 3 2 | 1 1 | 4 | | -0.004390 | | 6 7 | 1 1 | 12 | | 0.010871 | | 6 7 | 2 1 | 13 | | 0.005222 | | 7 6 | 1 1 | 10 | | 0.010871 | | 7 6 | 2 1 | 11 | | 0.005222 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.915788 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.382729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.003665 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0786 % Double Excitation Contribution : 99.9214 % ||T1||/||T2|| : 0.0281 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 | 6 | | -0.016844 | | 2 3 | 2 1 | 7 | | -0.006300 | | 3 2 | 1 1 | 4 | | -0.016844 | | 3 2 | 2 1 | 5 | | -0.006300 | | 6 7 | 1 1 | 12 | | -0.007951 | | 7 6 | 1 1 | 10 | | -0.007951 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.378285 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.912519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005608 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7197 % Double Excitation Contribution : 3.2803 % ||T1||/||T2|| : 5.4300 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 | 6 | | -0.604116 | | 3 2 | 1 1 | 4 | | 0.604116 | | 6 7 | 1 1 | 12 | | -0.344439 | | 7 6 | 1 1 | 10 | | 0.344439 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.042629 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.042629 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.091681 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.091681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036223 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.823203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387866 10.554377 2 0.864736 23.530664 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386878 10.527475 2 0.862710 23.475538 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.862710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386926 10.528801 2 0.862810 23.478265 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.862810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386924 10.528736 2 0.862805 23.478130 Converged root to diff. 0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.244493268368444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0353 % Double Excitation Contribution : 99.9647 % ||T1||/||T2|| : 0.0188 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 | 6 | | -0.004617 | | 3 2 | 1 1 | 4 | | -0.004617 | | 6 7 | 1 1 | 12 | | 0.011161 | | 6 7 | 2 1 | 13 | | 0.005184 | | 7 6 | 1 1 | 10 | | 0.011161 | | 7 6 | 2 1 | 11 | | 0.005184 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.906839 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.403186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.003756 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0986 % Double Excitation Contribution : 99.9014 % ||T1||/||T2|| : 0.0314 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 | 6 | | -0.018793 | | 2 3 | 2 1 | 7 | | -0.006366 | | 3 2 | 1 1 | 4 | | -0.018793 | | 3 2 | 2 1 | 5 | | -0.006366 | | 6 7 | 1 1 | 12 | | -0.009579 | | 7 6 | 1 1 | 10 | | -0.009579 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.396986 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.902264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.006279 Printed all double excitations greater than 0.199901 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397236 10.809346 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397034 10.803847 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397038 10.803955 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.710260616017422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0362 % Double Excitation Contribution : 99.9638 % ||T1||/||T2|| : 0.0190 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 | 6 | | -0.004733 | | 3 2 | 1 1 | 4 | | -0.004733 | | 6 7 | 1 1 | 12 | | 0.011314 | | 6 7 | 2 1 | 13 | | 0.005167 | | 7 6 | 1 1 | 10 | | 0.011314 | | 7 6 | 2 1 | 11 | | 0.005167 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.902677 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.412296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.003804 Printed all double excitations greater than 0.199964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.459598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465776170 9.4308566950 2 0.7500847397 20.4108440411 3 1.4540371104 39.5663624671 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.760721070095087 @@ 4 2 -198.357213947438140 @@ 4 3 -197.653261576688095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1298 % Double Excitation Contribution (+/-): 0.0512 % / 99.8190 % ||T1||/||T2|| : 0.0361 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 | 12 | | 0.021941 | | 6 7 | 2 1 | 13 | | 0.010774 | | 7 6 | 1 1 | 10 | | -0.021941 | | 7 6 | 2 1 | 11 | | -0.010774 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944874 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.300538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.007206 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2691 % Double Excitation Contribution (+/-): 0.0688 % / 99.6621 % ||T1||/||T2|| : 0.0519 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 | 6 | | 0.032042 | | 2 3 | 2 1 | 7 | | 0.012559 | | 3 2 | 1 1 | 4 | | -0.032042 | | 3 2 | 2 1 | 5 | | -0.012559 | | 6 7 | 1 1 | 12 | | 0.012030 | | 7 6 | 1 1 | 10 | | -0.012030 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.295697 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.941797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.010375 Printed all double excitations greater than 0.199731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0506 % Double Excitation Contribution (+/-): 0.1153 % / 0.8341 % ||T1||/||T2|| : 10.2141 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 | 6 | | 0.574539 | | 3 2 | 1 1 | 4 | | 0.574539 | | 6 7 | 1 1 | 12 | | 0.406227 | | 7 6 | 1 1 | 10 | | 0.406227 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.035750 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.035750 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.035226 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.035226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019488 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= 1.454037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346792 9.436703 2 0.750476 20.421493 3 1.454041 39.566481 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.653257236726660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1299 % Double Excitation Contribution (+/-): 0.0512 % / 99.8190 % ||T1||/||T2|| : 0.0361 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 | 12 | | 0.021947 | | 6 7 | 2 1 | 13 | | 0.010775 | | 7 6 | 1 1 | 10 | | -0.021947 | | 7 6 | 2 1 | 11 | | -0.010775 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.944766 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.300873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.007208 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2696 % Double Excitation Contribution (+/-): 0.0688 % / 99.6616 % ||T1||/||T2|| : 0.0520 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 | 6 | | 0.032072 | | 2 3 | 2 1 | 7 | | 0.012559 | | 3 2 | 1 1 | 4 | | -0.032072 | | 3 2 | 2 1 | 5 | | -0.012559 | | 6 7 | 1 1 | 12 | | 0.012051 | | 7 6 | 1 1 | 10 | | -0.012051 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.296017 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.941676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.010384 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0506 % Double Excitation Contribution (+/-): 0.1153 % / 0.8341 % ||T1||/||T2|| : 10.2141 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 | 6 | | 0.574539 | | 3 2 | 1 1 | 4 | | 0.574539 | | 6 7 | 1 1 | 12 | | 0.406227 | | 7 6 | 1 1 | 10 | | 0.406227 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.035750 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.035750 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.035226 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.035226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019488 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368868 10.037405 2 0.790326 21.505857 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367831 10.009199 2 0.788481 21.455661 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.788481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367880 10.010517 2 0.788567 21.458003 Converged root to diff. -0.000086 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.318731563152511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1375 % Double Excitation Contribution (+/-): 0.0507 % / 99.8118 % ||T1||/||T2|| : 0.0371 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 | 12 | | 0.022667 | | 6 7 | 2 1 | 13 | | 0.010695 | | 7 6 | 1 1 | 10 | | -0.022667 | | 7 6 | 2 1 | 11 | | -0.010695 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.934631 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.330362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.007417 Printed all double excitations greater than 0.199862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3349 % Double Excitation Contribution (+/-): 0.0690 % / 99.5961 % ||T1||/||T2|| : 0.0580 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 | 6 | | 0.035535 | | 2 3 | 2 1 | 7 | | 0.012682 | | 3 2 | 1 1 | 4 | | -0.035535 | | 3 2 | 2 1 | 5 | | -0.012682 | | 6 7 | 1 1 | 12 | | 0.015213 | | 7 6 | 1 1 | 10 | | -0.015213 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.323675 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.930141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.011575 Printed all double excitations greater than 0.199665 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377893 10.282997 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377676 10.277096 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377681 10.277225 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.729617618808049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1411 % Double Excitation Contribution (+/-): 0.0505 % / 99.8084 % ||T1||/||T2|| : 0.0376 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 | 12 | | 0.022986 | | 6 7 | 2 1 | 13 | | 0.010667 | | 7 6 | 1 1 | 10 | | -0.022986 | | 7 6 | 2 1 | 11 | | -0.010667 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.930381 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.341901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.007512 Printed all double excitations greater than 0.199859 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 1.270654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6001021310 16.3296096523 2 0.7731416889 21.0382555444 3 0.8305731331 22.6010446386 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.507196556087678 @@ 5 2 -198.334156998243344 @@ 5 3 -198.276725554029042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1943 % Double Excitation Contribution : 5.8057 % ||T1||/||T2|| : 4.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944621 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.147798 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.054870 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.088763 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.088762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194107 Printed all double excitations greater than 0.048190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0848 % Double Excitation Contribution : 99.9152 % ||T1||/||T2|| : 0.0291 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 | 33 | | -0.015845 | | 3 7 | 1 1 | 35 | | 0.015847 | | 6 2 | 1 1 | 19 | | -0.011238 | | 7 3 | 1 1 | 21 | | 0.011237 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.697184 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.697185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.005824 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3366 % Double Excitation Contribution : 95.6634 % ||T1||/||T2|| : 0.2129 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 | | -0.183203 | | 5 1 | 1 3 | 13 | | -0.093308 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.670301 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.670301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.041649 Printed all double excitations greater than 0.195615 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603614 16.425179 2 0.800040 21.770192 3 0.854187 23.243616 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603451 16.420740 2 0.798775 21.735768 3 0.853078 23.213438 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.853078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603459 16.420944 2 0.798835 21.737400 3 0.853131 23.214868 Converged root to diff. -0.000053 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.254167948258356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3498 % Double Excitation Contribution : 5.6502 % ||T1||/||T2|| : 4.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944782 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148456 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.055764 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.083336 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.083336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194268 Printed all double excitations greater than 0.047540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0982 % Double Excitation Contribution : 99.9018 % ||T1||/||T2|| : 0.0314 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 | 33 | | -0.017373 | | 3 7 | 1 1 | 35 | | 0.017373 | | 6 2 | 1 1 | 19 | | -0.011909 | | 7 3 | 1 1 | 21 | | 0.011909 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696243 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.006268 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4374 % Double Excitation Contribution : 95.5626 % ||T1||/||T2|| : 0.2155 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 | | -0.191106 | | 5 1 | 1 3 | 13 | | -0.081034 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.669160 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.669160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.042130 Printed all double excitations greater than 0.195512 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603831 16.431071 2 0.801713 21.815723 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603812 16.430558 2 0.801563 21.811630 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603813 16.430585 2 0.801571 21.811845 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.305728098944229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3654 % Double Excitation Contribution : 5.6346 % ||T1||/||T2|| : 4.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944792 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148507 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.055852 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.082785 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.082785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194284 Printed all double excitations greater than 0.047475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0996 % Double Excitation Contribution : 99.9004 % ||T1||/||T2|| : 0.0316 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 | 33 | | -0.017522 | | 3 7 | 1 1 | 35 | | 0.017522 | | 6 2 | 1 1 | 19 | | -0.011979 | | 7 3 | 1 1 | 21 | | 0.011979 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696138 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006312 Printed all double excitations greater than 0.199900 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.603813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605072 16.464847 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605065 16.464647 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.502234030952962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4161 % Double Excitation Contribution : 5.5839 % ||T1||/||T2|| : 4.1120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944816 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148650 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.056161 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.080993 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.080993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194336 Printed all double excitations greater than 0.047260 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 1.163118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2891683786 7.8686718507 2 0.4439464478 12.0803973602 3 1.1573342600 31.4926672089 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.818130308532830 @@ 5 2 -198.663352239289651 @@ 5 3 -197.949964427079180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5066 % Double Excitation Contribution (+/-): 0.0957 % / 0.3977 % ||T1||/||T2|| : 14.2010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.990538 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014237 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6239 % Double Excitation Contribution (+/-): 0.0501 % / 99.3259 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.020259 | | 3 7 | 1 1 | 35 | | 0.020259 | | 5 1 | 1 2 | 7 | | 0.019937 | | 5 1 | 1 3 | 13 | | 0.065357 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700127 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.015798 Printed all double excitations greater than 0.199375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6260 % Double Excitation Contribution (+/-): 0.1183 % / 3.2557 % ||T1||/||T2|| : 5.3515 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 | | -0.954730 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.151257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036737 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= 1.157334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289176 7.868882 2 0.444069 12.083734 3 1.157341 31.492862 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.949957263339883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5066 % Double Excitation Contribution (+/-): 0.0957 % / 0.3977 % ||T1||/||T2|| : 14.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.990538 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014237 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6234 % Double Excitation Contribution (+/-): 0.0501 % / 99.3265 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.020260 | | 3 7 | 1 1 | 35 | | 0.020260 | | 5 1 | 1 2 | 7 | | 0.019946 | | 5 1 | 1 3 | 13 | | 0.065309 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700129 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.015791 Printed all double excitations greater than 0.199376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6267 % Double Excitation Contribution (+/-): 0.1183 % / 3.2550 % ||T1||/||T2|| : 5.3521 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 | | -0.954734 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.151238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036733 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290078 7.893427 2 0.457336 12.444753 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290065 7.893080 2 0.457119 12.438829 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290066 7.893086 2 0.457122 12.438926 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.650176561288504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5133 % Double Excitation Contribution (+/-): 0.0954 % / 0.3913 % ||T1||/||T2|| : 14.2992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.990566 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014158 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5749 % Double Excitation Contribution (+/-): 0.0495 % / 99.3756 % ||T1||/||T2|| : 0.0760 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 | 33 | | 0.020935 | | 3 7 | 1 1 | 35 | | 0.020935 | | 5 1 | 1 2 | 7 | | 0.020836 | | 5 1 | 1 3 | 13 | | 0.060678 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700325 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.015164 Printed all double excitations greater than 0.199424 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290242 7.897875 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290241 7.897871 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 -198.817057254432683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5139 % Double Excitation Contribution (+/-): 0.0953 % / 0.3908 % ||T1||/||T2|| : 14.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.990569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.014146 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013944 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.408298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3061426977 8.3305665699 2 0.7406126504 20.1530953796 3 1.2886009469 35.0646154597 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.801155989414440 @@ 6 2 -198.366686036748092 @@ 6 3 -197.818697740193585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5795 % Double Excitation Contribution : 19.4205 % ||T1||/||T2|| : 2.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.893901 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.410983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179532 Printed all double excitations greater than 0.088138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3833 % Double Excitation Contribution : 84.6167 % ||T1||/||T2|| : 0.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.381212 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.893021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.078443 Printed all double excitations greater than 0.183975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7422 % Double Excitation Contribution : 98.2578 % ||T1||/||T2|| : 0.1332 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 | 19 | | -0.109089 | | 5 2 | 1 1 | 7 | | 0.053526 | | 5 2 | 2 1 | 8 | | 0.036126 | | 5 2 | 3 1 | 9 | | 0.029485 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.650119 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.727701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.026398 Printed all double excitations greater than 0.198250 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= 1.288601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306586 8.342623 2 0.744180 20.250158 3 1.291367 35.139891 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= 1.291367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306576 8.342360 2 0.744098 20.247947 3 1.291305 35.138190 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.815993930070647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8403 % Double Excitation Contribution : 19.1597 % ||T1||/||T2|| : 2.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.895358 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.407869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179823 Printed all double excitations greater than 0.087543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2941 % Double Excitation Contribution : 84.7059 % ||T1||/||T2|| : 0.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.379926 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.893249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.078215 Printed all double excitations greater than 0.184072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7644 % Double Excitation Contribution : 98.2356 % ||T1||/||T2|| : 0.1340 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 | 19 | | -0.109979 | | 5 2 | 1 1 | 7 | | 0.053774 | | 5 2 | 2 1 | 8 | | 0.036054 | | 5 2 | 3 1 | 9 | | 0.029548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.650773 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.726888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.026566 Printed all double excitations greater than 0.198228 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308380 8.391458 2 0.757848 20.622095 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308338 8.390303 2 0.757546 20.613883 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308339 8.390327 2 0.757553 20.614067 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.349745626194874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8013 % Double Excitation Contribution : 18.1987 % ||T1||/||T2|| : 2.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.900700 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.396194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180888 Printed all double excitations greater than 0.085320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9290 % Double Excitation Contribution : 85.0710 % ||T1||/||T2|| : 0.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.374652 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.894324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.077276 Printed all double excitations greater than 0.184468 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309593 8.424458 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309590 8.424373 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.797708650911630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4053 % Double Excitation Contribution : 17.5947 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.904040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.388686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.181555 Printed all double excitations greater than 0.083892 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.430711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858522391 7.7784351059 2 0.6535436568 17.7838275443 3 1.3058422248 35.5337744967 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.821446447987910 @@ 6 2 -198.453755030263494 @@ 6 3 -197.801456462301303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2222 % Double Excitation Contribution (+/-): 0.1181 % / 3.6597 % ||T1||/||T2|| : 5.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.975664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.175693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3913 % Double Excitation Contribution (+/-): 1.1230 % / 69.4857 % ||T1||/||T2|| : 0.6452 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 | 19 | | -0.137840 | | 5 2 | 1 1 | 7 | | 0.517113 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.812571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.108428 Printed all double excitations greater than 0.168058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0089 % Double Excitation Contribution (+/-): 0.7661 % / 93.2250 % ||T1||/||T2|| : 0.2528 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 | 18 | | 0.056974 | | 1 6 | 2 1 | 19 | | -0.189306 | | 5 2 | 1 1 | 7 | | 0.054161 | | 5 2 | 2 1 | 8 | | 0.107939 | | 5 2 | 3 1 | 9 | | 0.061159 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | 0.543981 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.776978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.049026 Printed all double excitations greater than 0.193898 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= 1.305842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286139 7.786232 2 0.657719 17.897452 3 1.308916 35.617410 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= 1.308916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286136 7.786156 2 0.657622 17.894817 3 1.308847 35.615547 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.798451370703987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2917 % Double Excitation Contribution (+/-): 0.1182 % / 3.5901 % ||T1||/||T2|| : 5.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.976026 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.173750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2756 % Double Excitation Contribution (+/-): 1.1289 % / 69.5954 % ||T1||/||T2|| : 0.6434 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 | 19 | | -0.138606 | | 5 2 | 1 1 | 7 | | 0.515636 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.812949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.108214 Printed all double excitations greater than 0.168196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1137 % Double Excitation Contribution (+/-): 0.7719 % / 93.1143 % ||T1||/||T2|| : 0.2552 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 | 18 | | 0.057246 | | 1 6 | 2 1 | 19 | | -0.191987 | | 5 2 | 1 1 | 7 | | 0.054271 | | 5 2 | 2 1 | 8 | | 0.107812 | | 5 2 | 3 1 | 9 | | 0.061072 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | 0.547091 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.773870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.049452 Printed all double excitations greater than 0.193790 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287477 7.822658 2 0.675398 18.378519 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.675398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287445 7.821790 2 0.674986 18.367300 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287446 7.821799 2 0.674995 18.367556 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.432303420144507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5635 % Double Excitation Contribution (+/-): 0.1189 % / 3.3176 % ||T1||/||T2|| : 5.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.977437 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.165927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7117 % Double Excitation Contribution (+/-): 1.1523 % / 70.1359 % ||T1||/||T2|| : 0.6346 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 | 19 | | -0.141836 | | 5 2 | 1 1 | 7 | | 0.508618 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.815076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.107167 Printed all double excitations greater than 0.168865 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288138 7.840639 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288139 7.840648 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 -198.819160158809893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6816 % Double Excitation Contribution (+/-): 0.1193 % / 3.1991 % ||T1||/||T2|| : 5.3977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978050 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.162414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036433 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.408298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3061426977 8.3305665699 2 0.7406126504 20.1530953796 3 1.2886009469 35.0646154597 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.801155989414440 @@ 7 2 -198.366686036748092 @@ 7 3 -197.818697740193613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5795 % Double Excitation Contribution : 19.4205 % ||T1||/||T2|| : 2.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.893901 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.410983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179532 Printed all double excitations greater than 0.088138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3833 % Double Excitation Contribution : 84.6167 % ||T1||/||T2|| : 0.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.381212 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.893021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.078443 Printed all double excitations greater than 0.183975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7422 % Double Excitation Contribution : 98.2578 % ||T1||/||T2|| : 0.1332 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 | 20 | | -0.109089 | | 5 3 | 1 1 | 8 | | 0.053526 | | 5 3 | 2 1 | 9 | | 0.036126 | | 5 3 | 3 1 | 10 | | 0.029485 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.650119 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.727701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.026398 Printed all double excitations greater than 0.198250 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= 1.288601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306586 8.342623 2 0.744180 20.250158 3 1.291367 35.139891 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= 1.291367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306576 8.342360 2 0.744098 20.247947 3 1.291305 35.138190 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.815993930070647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8403 % Double Excitation Contribution : 19.1597 % ||T1||/||T2|| : 2.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.895358 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.407869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179823 Printed all double excitations greater than 0.087543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2941 % Double Excitation Contribution : 84.7059 % ||T1||/||T2|| : 0.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.379926 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.893249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.078215 Printed all double excitations greater than 0.184072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7644 % Double Excitation Contribution : 98.2356 % ||T1||/||T2|| : 0.1340 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 | 20 | | -0.109979 | | 5 3 | 1 1 | 8 | | 0.053774 | | 5 3 | 2 1 | 9 | | 0.036054 | | 5 3 | 3 1 | 10 | | 0.029548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.650773 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.726888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.026566 Printed all double excitations greater than 0.198228 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308380 8.391458 2 0.757848 20.622095 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308338 8.390303 2 0.757546 20.613883 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308339 8.390327 2 0.757553 20.614067 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.349745626194874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8013 % Double Excitation Contribution : 18.1987 % ||T1||/||T2|| : 2.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.900700 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.396194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180888 Printed all double excitations greater than 0.085320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9290 % Double Excitation Contribution : 85.0710 % ||T1||/||T2|| : 0.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.374652 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.894324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.077276 Printed all double excitations greater than 0.184468 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309593 8.424458 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309590 8.424373 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.797708650911630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4053 % Double Excitation Contribution : 17.5947 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.904040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.388686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.181555 Printed all double excitations greater than 0.083892 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.430711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858522391 7.7784351059 2 0.6535436568 17.7838275443 3 1.3058422248 35.5337744967 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.821446447987910 @@ 7 2 -198.453755030263494 @@ 7 3 -197.801456462301303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2222 % Double Excitation Contribution (+/-): 0.1181 % / 3.6597 % ||T1||/||T2|| : 5.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.975664 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.175693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3913 % Double Excitation Contribution (+/-): 1.1230 % / 69.4857 % ||T1||/||T2|| : 0.6452 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 | 20 | | -0.137840 | | 5 3 | 1 1 | 8 | | 0.517113 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.812571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.108428 Printed all double excitations greater than 0.168058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0089 % Double Excitation Contribution (+/-): 0.7661 % / 93.2250 % ||T1||/||T2|| : 0.2528 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 | 19 | | 0.056974 | | 1 7 | 2 1 | 20 | | -0.189306 | | 5 3 | 1 1 | 8 | | 0.054161 | | 5 3 | 2 1 | 9 | | 0.107939 | | 5 3 | 3 1 | 10 | | 0.061159 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | 0.543981 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.776978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.049026 Printed all double excitations greater than 0.193898 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= 1.305842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286139 7.786232 2 0.657719 17.897452 3 1.308916 35.617410 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= 1.308916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286136 7.786156 2 0.657622 17.894817 3 1.308847 35.615547 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.798451370703987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2917 % Double Excitation Contribution (+/-): 0.1182 % / 3.5901 % ||T1||/||T2|| : 5.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.976026 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.173750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2756 % Double Excitation Contribution (+/-): 1.1289 % / 69.5954 % ||T1||/||T2|| : 0.6434 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 | 20 | | -0.138606 | | 5 3 | 1 1 | 8 | | 0.515636 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.812949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.108214 Printed all double excitations greater than 0.168196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1137 % Double Excitation Contribution (+/-): 0.7719 % / 93.1143 % ||T1||/||T2|| : 0.2552 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 | 19 | | 0.057246 | | 1 7 | 2 1 | 20 | | -0.191987 | | 5 3 | 1 1 | 8 | | 0.054271 | | 5 3 | 2 1 | 9 | | 0.107812 | | 5 3 | 3 1 | 10 | | 0.061072 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | 0.547091 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.773870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.049452 Printed all double excitations greater than 0.193790 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287477 7.822658 2 0.675398 18.378519 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.675398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287445 7.821790 2 0.674986 18.367300 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287446 7.821799 2 0.674995 18.367556 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.432303420144507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5635 % Double Excitation Contribution (+/-): 0.1189 % / 3.3176 % ||T1||/||T2|| : 5.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.977437 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.165927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7117 % Double Excitation Contribution (+/-): 1.1523 % / 70.1359 % ||T1||/||T2|| : 0.6346 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 | 20 | | -0.141836 | | 5 3 | 1 1 | 8 | | 0.508618 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.815076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.107167 Printed all double excitations greater than 0.168865 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288138 7.840639 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288139 7.840648 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 -198.819160158809893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6816 % Double Excitation Contribution (+/-): 0.1193 % / 3.1991 % ||T1||/||T2|| : 5.3977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978050 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.162414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036433 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.393866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4322058782 11.7609202093 2 0.7640910700 20.7919756760 3 1.3913949971 37.8617838543 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.675092808911103 @@ 8 2 -198.343207617147158 @@ 8 3 -197.715903689989204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 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 | 12 | | 0.009936 | | 2 7 | 2 1 | 13 | | 0.003995 | | 3 6 | 1 1 | 10 | | -0.009936 | | 3 6 | 2 1 | 11 | | -0.003995 | | 6 3 | 1 1 | 6 | | -0.007490 | | 7 2 | 1 1 | 4 | | 0.007490 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702438 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003852 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0806 % Double Excitation Contribution : 99.9194 % ||T1||/||T2|| : 0.0284 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 | 12 | | -0.015340 | | 3 6 | 1 1 | 10 | | -0.015340 | | 6 3 | 1 1 | 6 | | -0.011010 | | 7 2 | 1 1 | 4 | | -0.011010 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697505 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.005677 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7475 % Double Excitation Contribution : 4.2525 % ||T1||/||T2|| : 4.7451 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 | 12 | | -0.683533 | | 3 6 | 1 1 | 10 | | 0.683533 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.096304 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.096304 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.053389 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.053389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041243 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= 1.391395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432265 11.762522 2 0.764280 20.797128 3 1.391392 37.861703 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.715906650429361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 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 | 12 | | 0.009937 | | 2 7 | 2 1 | 13 | | 0.003995 | | 3 6 | 1 1 | 10 | | -0.009937 | | 3 6 | 2 1 | 11 | | -0.003995 | | 6 3 | 1 1 | 6 | | -0.007490 | | 7 2 | 1 1 | 4 | | 0.007490 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702438 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003853 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0806 % Double Excitation Contribution : 99.9194 % ||T1||/||T2|| : 0.0284 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 | 12 | | -0.015344 | | 3 6 | 1 1 | 10 | | -0.015344 | | 6 3 | 1 1 | 6 | | -0.011013 | | 7 2 | 1 1 | 4 | | -0.011013 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697500 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.005679 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7475 % Double Excitation Contribution : 4.2525 % ||T1||/||T2|| : 4.7451 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 | 12 | | -0.683533 | | 3 6 | 1 1 | 10 | | 0.683533 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.096304 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.096304 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.053389 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.053389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041243 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.764280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445429 12.120736 2 0.803501 21.864370 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444696 12.100793 2 0.801469 21.809087 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444734 12.101834 2 0.801576 21.811990 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.801576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444732 12.101779 2 0.801570 21.811838 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.305728377394246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0387 % Double Excitation Contribution : 99.9613 % ||T1||/||T2|| : 0.0197 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 | 12 | | 0.010255 | | 2 7 | 2 1 | 13 | | 0.004001 | | 3 6 | 1 1 | 10 | | -0.010255 | | 3 6 | 2 1 | 11 | | -0.004001 | | 6 3 | 1 1 | 6 | | -0.007601 | | 7 2 | 1 1 | 4 | | 0.007601 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702456 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003937 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0997 % Double Excitation Contribution : 99.9003 % ||T1||/||T2|| : 0.0316 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 | 12 | | -0.017530 | | 3 6 | 1 1 | 10 | | -0.017530 | | 6 3 | 1 1 | 6 | | -0.011977 | | 7 2 | 1 1 | 4 | | -0.011977 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696142 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006314 Printed all double excitations greater than 0.199900 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451028 12.273109 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450924 12.270266 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450926 12.270313 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.656372967682671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0395 % Double Excitation Contribution : 99.9605 % ||T1||/||T2|| : 0.0199 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 | 12 | | 0.010384 | | 2 7 | 2 1 | 13 | | 0.004006 | | 3 6 | 1 1 | 10 | | -0.010384 | | 3 6 | 2 1 | 11 | | -0.004006 | | 6 3 | 1 1 | 6 | | -0.007657 | | 7 2 | 1 1 | 4 | | 0.007657 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702463 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003973 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.350901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4369035519 11.8887504122 2 0.6716610548 18.2768270217 3 1.3480834580 36.6832169222 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.670395135249720 @@ 8 2 -198.435637632280759 @@ 8 3 -197.759215229123726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1495 % Double Excitation Contribution (+/-): 0.0504 % / 99.8001 % ||T1||/||T2|| : 0.0387 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 | 12 | | 0.019963 | | 2 7 | 2 1 | 13 | | 0.008160 | | 3 6 | 1 1 | 10 | | 0.019963 | | 3 6 | 2 1 | 11 | | 0.008160 | | 6 3 | 1 1 | 6 | | -0.014923 | | 7 2 | 1 1 | 4 | | -0.014923 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701872 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007733 Printed all double excitations greater than 0.199850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2601 % Double Excitation Contribution (+/-): 0.0709 % / 99.6690 % ||T1||/||T2|| : 0.0511 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 | 12 | | 0.026875 | | 3 6 | 1 1 | 10 | | -0.026875 | | 6 3 | 1 1 | 6 | | 0.020119 | | 7 2 | 1 1 | 4 | | -0.020119 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.696906 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.696906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.010200 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6738 % Double Excitation Contribution (+/-): 0.3799 % / 0.9463 % ||T1||/||T2|| : 8.6258 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 | 12 | | 0.683991 | | 3 6 | 1 1 | 10 | | 0.683991 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.044780 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.044780 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033281 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023032 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= 1.348083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436969 11.890521 2 0.671881 18.282800 3 1.348079 36.683090 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.759219903876613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1495 % Double Excitation Contribution (+/-): 0.0504 % / 99.8001 % ||T1||/||T2|| : 0.0387 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 | 12 | | 0.019967 | | 2 7 | 2 1 | 13 | | 0.008160 | | 3 6 | 1 1 | 10 | | 0.019967 | | 3 6 | 2 1 | 11 | | 0.008160 | | 6 3 | 1 1 | 6 | | -0.014922 | | 7 2 | 1 1 | 4 | | -0.014922 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701871 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007734 Printed all double excitations greater than 0.199850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2603 % Double Excitation Contribution (+/-): 0.0708 % / 99.6689 % ||T1||/||T2|| : 0.0511 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 | 12 | | 0.026882 | | 3 6 | 1 1 | 10 | | -0.026882 | | 6 3 | 1 1 | 6 | | 0.020127 | | 7 2 | 1 1 | 4 | | -0.020127 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.696899 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.696899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.010203 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6738 % Double Excitation Contribution (+/-): 0.3799 % / 0.9463 % ||T1||/||T2|| : 8.6258 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 | 12 | | 0.683991 | | 3 6 | 1 1 | 10 | | 0.683991 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.044780 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.044780 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033281 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023032 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.671881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450665 12.263220 2 0.714338 19.438136 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449903 12.242496 2 0.712158 19.378813 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449943 12.243565 2 0.712271 19.381889 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449941 12.243510 2 0.712265 19.381730 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.395033192785434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1562 % Double Excitation Contribution (+/-): 0.0498 % / 99.7939 % ||T1||/||T2|| : 0.0396 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 | 12 | | 0.020605 | | 2 7 | 2 1 | 13 | | 0.008179 | | 3 6 | 1 1 | 10 | | 0.020605 | | 3 6 | 2 1 | 11 | | 0.008179 | | 6 3 | 1 1 | 6 | | -0.015155 | | 7 2 | 1 1 | 4 | | -0.015155 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701875 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007905 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3252 % Double Excitation Contribution (+/-): 0.0709 % / 99.6039 % ||T1||/||T2|| : 0.0571 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 | 12 | | 0.030999 | | 3 6 | 1 1 | 10 | | -0.030999 | | 6 3 | 1 1 | 6 | | 0.022045 | | 7 2 | 1 1 | 4 | | -0.022045 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695283 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.011405 Printed all double excitations greater than 0.199675 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454461 12.366510 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454387 12.364488 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.652912110640017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1583 % Double Excitation Contribution (+/-): 0.0497 % / 99.7920 % ||T1||/||T2|| : 0.0398 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 | 12 | | 0.020783 | | 2 7 | 2 1 | 13 | | 0.008189 | | 3 6 | 1 1 | 10 | | 0.020783 | | 3 6 | 2 1 | 11 | | 0.008189 | | 6 3 | 1 1 | 6 | | -0.015240 | | 7 2 | 1 1 | 4 | | -0.015240 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701875 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007956 Printed all double excitations greater than 0.199842 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6892105802 Total MP2 energy: -199.0912424658 Total CC2 energy: -199.0961199863 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0281377 | 27.97705 | 225650.150 | 92.29 | | ^1Ag | 2 | 1.5354909 | 41.78283 | 337001.298 | 95.63 | | ^1Ag | 3 | 1.5498035 | 42.17230 | 340142.553 | 71.81 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9292105 | 25.28510 | 203938.134 | 98.96 | | ^3Ag | 2 | 1.3862061 | 37.72059 | 304237.079 | 99.73 | | ^3Ag | 3 | 1.4683751 | 39.95652 | 322271.078 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1972031 | 5.36617 | 43281.080 | 96.20 | | ^1B3u | 2 | 1.3936403 | 37.92288 | 305868.682 | 94.32 | | ^1B3u | 3 | 1.6266793 | 44.26419 | 357014.828 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1454747 | 3.95857 | 31928.002 | 98.97 | | ^3B3u | 2 | 1.3638052 | 37.11103 | 299320.636 | 98.21 | | ^3B3u | 3 | 1.6035667 | 43.63527 | 351942.207 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1972031 | 5.36617 | 43281.080 | 96.20 | | ^1B2u | 2 | 1.3936403 | 37.92288 | 305868.682 | 94.32 | | ^1B2u | 3 | 1.6266793 | 44.26419 | 357014.828 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1454747 | 3.95857 | 31928.002 | 98.97 | | ^3B2u | 2 | 1.3638052 | 37.11103 | 299320.636 | 98.21 | | ^3B2u | 3 | 1.6035667 | 43.63527 | 351942.207 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5242293 | 41.47639 | 334529.657 | 97.33 | | ^1B1g | 2 | 1.5354916 | 41.78285 | 337001.440 | 94.49 | | ^1B1g | 3 | 1.5523665 | 42.24204 | 340705.068 | 26.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4683752 | 39.95652 | 322271.114 | 99.54 | | ^3B1g | 2 | 1.5231360 | 41.44664 | 334289.704 | 98.32 | | ^3B1g | 3 | 1.5529069 | 42.25675 | 340823.671 | 61.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6218218 | 16.92063 | 136474.116 | 97.17 | | ^1B1u | 2 | 1.2780037 | 34.77625 | 280489.382 | 89.56 | | ^1B1u | 3 | 1.3910987 | 37.85372 | 305310.868 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2975825 | 8.09763 | 65311.808 | 99.60 | | ^3B1u | 2 | 1.1786332 | 32.07224 | 258680.092 | 98.95 | | ^3B1u | 3 | 1.2909077 | 35.12738 | 283321.478 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3409336 | 9.27727 | 74826.271 | 94.83 | | ^1B2g | 2 | 1.5242528 | 41.47703 | 334534.815 | 91.77 | | ^1B2g | 3 | 1.5666703 | 42.63127 | 343844.382 | 88.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3020830 | 8.22010 | 66299.550 | 98.77 | | ^3B2g | 2 | 1.4735537 | 40.09744 | 323407.653 | 98.81 | | ^3B2g | 3 | 1.5609959 | 42.47686 | 342598.991 | 95.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3409336 | 9.27727 | 74826.271 | 94.83 | | ^1B3g | 2 | 1.5242528 | 41.47703 | 334534.815 | 91.77 | | ^1B3g | 3 | 1.5666703 | 42.63127 | 343844.382 | 88.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3020830 | 8.22010 | 66299.550 | 98.77 | | ^3B3g | 2 | 1.4735537 | 40.09744 | 323407.653 | 98.81 | | ^3B3g | 3 | 1.5609959 | 42.47686 | 342598.991 | 95.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3838534 | 37.65657 | 303720.707 | 96.15 | | ^1Au | 2 | 1.3910990 | 37.85373 | 305310.940 | 95.89 | | ^1Au | 3 | 1.7074776 | 46.46283 | 374748.010 | 55.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3452262 | 36.60547 | 295243.025 | 98.69 | | ^3Au | 2 | 1.3840815 | 37.66277 | 303770.766 | 98.34 | | ^3Au | 3 | 1.6884297 | 45.94451 | 370567.476 | 93.25 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0679822443 2 ^1Ag -197.5606290760 3 ^1Ag -197.5463164647 1 ^3Ag -198.1669094687 2 ^3Ag -197.7099138469 3 ^3Ag -197.6277448978 1 ^1B3u -198.8989168741 2 ^1B3u -197.7024797139 3 ^1B3u -197.4694407264 1 ^3B3u -198.9506453057 2 ^3B3u -197.7323148091 3 ^3B3u -197.4925532857 1 ^1B2u -198.8989168741 2 ^1B2u -197.7024797139 3 ^1B2u -197.4694407264 1 ^3B2u -198.9506453057 2 ^3B2u -197.7323148091 3 ^3B2u -197.4925532857 1 ^1B1g -197.5718907024 2 ^1B1g -197.5606284321 3 ^1B1g -197.5437534605 1 ^3B1g -197.6277447370 2 ^3B1g -197.5729840100 3 ^3B1g -197.5432130668 1 ^1B1u -198.4742981534 2 ^1B1u -197.8181163162 3 ^1B1u -197.7050213032 1 ^3B1u -198.7985374906 2 ^3B1u -197.9174867547 3 ^3B1u -197.8052123353 1 ^1B2g -198.7551864058 2 ^1B2g -197.5718671995 3 ^1B2g -197.5294496949 1 ^3B2g -198.7940370055 2 ^3B2g -197.6225662814 3 ^3B2g -197.5351241124 1 ^1B3g -198.7551864058 2 ^1B3g -197.5718671995 3 ^1B3g -197.5294496949 1 ^3B3g -198.7940370055 2 ^3B3g -197.6225662814 3 ^3B3g -197.5351241124 1 ^1Au -197.7122666102 2 ^1Au -197.7050209741 3 ^1Au -197.3886424025 1 ^3Au -197.7508937687 2 ^3Au -197.7120385247 3 ^3Au -197.4076903181 Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0961199863 Total CCSD energy: -199.0986805911 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5048053 | 13.73645 | 110791.949 | 0.09 | | ^1Ag | 2 | 0.5124037 | 13.94321 | 112459.601 | 0.49 | | ^1Ag | 3 | 0.9207356 | 25.05449 | 202078.109 | 61.82 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9200275 | 25.03522 | 201922.698 | 98.56 | | ^3Ag | 2 | 1.3761184 | 37.44609 | 302023.067 | 99.46 | | ^3Ag | 3 | 1.4595984 | 39.71769 | 320344.818 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1923863 | 5.23510 | 42223.910 | 93.80 | | ^1B3u | 2 | 0.9812403 | 26.70091 | 215357.359 | 4.94 | | ^1B3u | 3 | 1.3891808 | 37.80153 | 304889.951 | 70.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1426193 | 3.88087 | 31301.311 | 98.66 | | ^3B3u | 2 | 0.9273844 | 25.23541 | 203537.340 | 11.28 | | ^3B3u | 3 | 1.3231170 | 36.00384 | 290390.610 | 14.73 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1923863 | 5.23510 | 42223.910 | 93.80 | | ^1B2u | 2 | 0.9812403 | 26.70091 | 215357.359 | 4.94 | | ^1B2u | 3 | 1.3891808 | 37.80153 | 304889.951 | 70.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1426193 | 3.88087 | 31301.311 | 98.66 | | ^3B2u | 2 | 0.9273844 | 25.23541 | 203537.340 | 11.28 | | ^3B2u | 3 | 1.3231170 | 36.00384 | 290390.610 | 14.73 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5048048 | 13.73644 | 110791.847 | 0.05 | | ^1B1g | 2 | 1.0545703 | 28.69632 | 231451.423 | 0.26 | | ^1B1g | 3 | 1.5203598 | 41.37110 | 333680.413 | 97.68 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4908670 | 13.35717 | 107732.861 | 0.18 | | ^3B1g | 2 | 0.9757313 | 26.55100 | 214148.267 | 0.86 | | ^3B1g | 3 | 1.4595984 | 39.71769 | 320344.818 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6194966 | 16.85736 | 135963.786 | 95.20 | | ^1B1u | 2 | 1.0244182 | 27.87584 | 224833.796 | 9.99 | | ^1B1u | 3 | 1.2706544 | 34.57627 | 278876.409 | 71.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2888491 | 7.85998 | 63395.047 | 99.54 | | ^3B1u | 2 | 0.5554483 | 15.11452 | 121906.812 | 0.44 | | ^3B1u | 3 | 1.1631181 | 31.65005 | 255274.906 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3192878 | 8.68826 | 70075.572 | 87.64 | | ^1B2g | 2 | 0.8634988 | 23.49700 | 189516.089 | 11.53 | | ^1B2g | 3 | 1.4082985 | 38.32175 | 309085.782 | 3.28 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2927768 | 7.96686 | 64257.075 | 97.75 | | ^3B2g | 2 | 0.7869946 | 21.41521 | 172725.337 | 23.25 | | ^3B2g | 3 | 1.4307111 | 38.93163 | 314004.793 | 21.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3192878 | 8.68826 | 70075.572 | 87.64 | | ^1B3g | 2 | 0.8634988 | 23.49700 | 189516.089 | 11.53 | | ^1B3g | 3 | 1.4082985 | 38.32175 | 309085.782 | 3.28 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2927768 | 7.96686 | 64257.075 | 97.75 | | ^3B3g | 2 | 0.7869946 | 21.41521 | 172725.337 | 23.25 | | ^3B3g | 3 | 1.4307111 | 38.93163 | 314004.793 | 21.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5499852 | 14.96586 | 120707.806 | 0.05 | | ^1Au | 2 | 1.0021379 | 27.26956 | 219943.853 | 0.29 | | ^1Au | 3 | 1.3938655 | 37.92901 | 305918.117 | 96.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5531138 | 15.05099 | 121394.452 | 0.20 | | ^3Au | 2 | 0.9132407 | 24.85054 | 200433.174 | 0.90 | | ^3Au | 3 | 1.3509013 | 36.75990 | 296488.570 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5938753220 2 ^1Ag -198.5862769406 3 ^1Ag -198.1779449699 1 ^3Ag -198.1786530767 2 ^3Ag -197.7225622289 3 ^3Ag -197.6390821899 1 ^1B3u -198.9062943009 2 ^1B3u -198.1174402544 3 ^1B3u -197.7094997459 1 ^3B3u -198.9560613222 2 ^3B3u -198.1712962249 3 ^3B3u -197.7755636047 1 ^1B2u -198.9062943009 2 ^1B2u -198.1174402544 3 ^1B2u -197.7094997459 1 ^3B2u -198.9560613222 2 ^3B2u -198.1712962249 3 ^3B2u -197.7755636047 1 ^1B1g -198.5938757886 2 ^1B1g -198.0441103032 3 ^1B1g -197.5783207486 1 ^3B1g -198.6078135551 2 ^3B1g -198.1229492857 3 ^3B1g -197.6390821899 1 ^1B1u -198.4791839927 2 ^1B1u -198.0742624302 3 ^1B1u -197.8280261650 1 ^3B1u -198.8098315030 2 ^3B1u -198.5432322826 3 ^3B1u -197.9355625260 1 ^1B2g -198.7793927907 2 ^1B2g -198.2351817439 3 ^1B2g -197.6903821320 1 ^3B2g -198.8059038138 2 ^3B2g -198.3116860406 3 ^3B2g -197.6679694722 1 ^1B3g -198.7793927907 2 ^1B3g -198.2351817439 3 ^1B3g -197.6903821320 1 ^3B3g -198.8059038138 2 ^3B3g -198.3116860406 3 ^3B3g -197.6679694722 1 ^1Au -198.5486953529 2 ^1Au -198.0965426502 3 ^1Au -197.7048150756 1 ^3Au -198.5455667641 2 ^3Au -198.1854398439 3 ^3Au -197.7477792544 Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0986805911 Total CC3 energy: -199.1072986871 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3970385 | 10.80397 | 87139.881 | 0.07 | | ^1Ag | 2 | 0.4091011 | 11.13221 | 89787.313 | 0.36 | | ^1Ag | 3 | 0.8381085 | 22.80609 | 183943.562 | 35.60 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9194025 | 25.01821 | 201785.515 | 98.34 | | ^3Ag | 2 | 1.3718515 | 37.32998 | 301086.597 | 99.25 | | ^3Ag | 3 | 1.4540415 | 39.56648 | 319125.208 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1903581 | 5.17991 | 41778.775 | 92.32 | | ^1B3u | 2 | 0.8677823 | 23.61356 | 190456.202 | 5.35 | | ^1B3u | 3 | 1.2797852 | 34.82473 | 280880.378 | 2.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1425630 | 3.87934 | 31288.951 | 98.40 | | ^3B3u | 2 | 0.8126938 | 22.11452 | 178365.674 | 11.29 | | ^3B3u | 3 | 1.1824720 | 32.17670 | 259522.607 | 3.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1903581 | 5.17991 | 41778.775 | 92.32 | | ^1B2u | 2 | 0.8677823 | 23.61356 | 190456.202 | 5.35 | | ^1B2u | 3 | 1.2797852 | 34.82473 | 280880.378 | 2.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1425630 | 3.87934 | 31288.951 | 98.40 | | ^3B2u | 2 | 0.8126938 | 22.11452 | 178365.674 | 11.29 | | ^3B2u | 3 | 1.1824720 | 32.17670 | 259522.607 | 3.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3970381 | 10.80396 | 87139.783 | 0.04 | | ^1B1g | 2 | 0.8628054 | 23.47813 | 189363.899 | 0.10 | | ^1B1g | 3 | 1.5152513 | 41.23209 | 332559.221 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3776811 | 10.27722 | 82891.412 | 0.14 | | ^3B1g | 2 | 0.7885671 | 21.45800 | 173070.477 | 0.33 | | ^3B1g | 3 | 1.4540415 | 39.56648 | 319125.208 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6050647 | 16.46465 | 132796.341 | 94.42 | | ^1B1u | 2 | 0.8015706 | 21.81185 | 175924.408 | 0.10 | | ^1B1u | 3 | 0.8531307 | 23.21487 | 187240.553 | 4.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2902414 | 7.89787 | 63700.631 | 99.51 | | ^3B1u | 2 | 0.4571221 | 12.43893 | 100326.709 | 0.57 | | ^3B1u | 3 | 1.1573414 | 31.49286 | 254007.080 | 96.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3095900 | 8.42437 | 67947.158 | 82.41 | | ^1B2g | 2 | 0.7575531 | 20.61407 | 166263.677 | 14.93 | | ^1B2g | 3 | 1.2913048 | 35.13819 | 283408.633 | 1.76 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2881385 | 7.84065 | 63239.097 | 96.68 | | ^3B2g | 2 | 0.6749953 | 18.36756 | 148144.336 | 28.71 | | ^3B2g | 3 | 1.3088473 | 35.61555 | 287258.780 | 6.11 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3095900 | 8.42437 | 67947.158 | 82.41 | | ^1B3g | 2 | 0.7575531 | 20.61407 | 166263.677 | 14.93 | | ^1B3g | 3 | 1.2913048 | 35.13819 | 283408.633 | 1.76 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2881385 | 7.84065 | 63239.097 | 96.68 | | ^3B3g | 2 | 0.6749953 | 18.36756 | 148144.336 | 28.71 | | ^3B3g | 3 | 1.3088473 | 35.61555 | 287258.780 | 6.11 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4509257 | 12.27031 | 98966.755 | 0.04 | | ^1Au | 2 | 0.8015703 | 21.81184 | 175924.347 | 0.10 | | ^1Au | 3 | 1.3913920 | 37.86170 | 305375.252 | 95.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4543866 | 12.36449 | 99726.325 | 0.16 | | ^3Au | 2 | 0.7122655 | 19.38173 | 156324.205 | 0.33 | | ^3Au | 3 | 1.3480788 | 36.68309 | 295869.091 | 98.67 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7102601717 2 ^1Ag -198.6981975824 3 ^1Ag -198.2691901425 1 ^3Ag -198.1878962233 2 ^3Ag -197.7354471976 3 ^3Ag -197.6532572367 1 ^1B3u -198.9169405785 2 ^1B3u -198.2395163733 3 ^1B3u -197.8275135079 1 ^3B3u -198.9647357368 2 ^3B3u -198.2946048730 3 ^3B3u -197.9248266731 1 ^1B2u -198.9169405785 2 ^1B2u -198.2395163733 3 ^1B2u -197.8275135079 1 ^3B2u -198.9647357368 2 ^3B2u -198.2946048730 3 ^3B2u -197.9248266731 1 ^1B1g -198.7102606160 2 ^1B1g -198.2444932684 3 ^1B1g -197.5920473690 1 ^3B1g -198.7296176188 2 ^3B1g -198.3187315632 3 ^3B1g -197.6532572367 1 ^1B1u -198.5022340310 2 ^1B1u -198.3057280989 3 ^1B1u -198.2541679483 1 ^3B1u -198.8170572544 2 ^3B1u -198.6501765613 3 ^3B1u -197.9499572633 1 ^1B2g -198.7977086509 2 ^1B2g -198.3497456262 3 ^1B2g -197.8159939301 1 ^3B2g -198.8191601588 2 ^3B2g -198.4323034201 3 ^3B2g -197.7984513707 1 ^1B3g -198.7977086509 2 ^1B3g -198.3497456262 3 ^1B3g -197.8159939301 1 ^3B3g -198.8191601588 2 ^3B3g -198.4323034201 3 ^3B3g -197.7984513707 1 ^1Au -198.6563729677 2 ^1Au -198.3057283774 3 ^1Au -197.7159066504 1 ^3Au -198.6529121106 2 ^3Au -198.3950331928 3 ^3Au -197.7592199039 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2236.957 398.728 Date and time (Linux) : Wed Oct 9 09:56:03 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 minutes 17 seconds Total wall time used in DALTON: 6 minutes 39 seconds Date and time (Linux) : Wed Oct 9 09:56:03 2019 Host name : nazare070.cluster