************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.386051 -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 10:02:27 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.586928028 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 10:02:27 2019 Host name : nazare073.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 10:02:27 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4295 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4292 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0839960903820440 Iter. 1: Coupled cluster CC2 energy : -199.0840183017612048 Iter. 2: Coupled cluster CC2 energy : -199.0882511226933218 Iter. 3: Coupled cluster CC2 energy : -199.0888689569787289 Iter. 4: Coupled cluster CC2 energy : -199.0888631053179552 Iter. 5: Coupled cluster CC2 energy : -199.0888636884090488 Iter. 6: Coupled cluster CC2 energy : -199.0888644513488828 Iter. 7: Coupled cluster CC2 energy : -199.0888645376693944 Iter. 8: Coupled cluster CC2 energy : -199.0888644983824918 Iter. 9: Coupled cluster CC2 energy : -199.0888644981172320 CC2 energy converged to within 0.10D-07 is -199.088864498117 Final 2-norm of the CC vector function: 1.88265442D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6892105802 Total MP2 energy: -199.0839960904 Total CC2 energy: -199.0888644981 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no.415 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0292905490 28.0084205929 2 1.5353177892 41.7781222469 3 1.5497854146 42.1718063605 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.059573949101605 @@ 1 2 -197.553546708893890 @@ 1 3 -197.539079083486428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2712 % Double Excitation Contribution : 7.7288 % ||T1||/||T2|| : 3.4552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.955028 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.138856 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.168256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.192116 Printed all double excitations greater than 0.055601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6427 % Double Excitation Contribution : 4.3573 % ||T1||/||T2|| : 4.6851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.676936 | | 3 3 | 1 1 | 13 | | 0.676936 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.064431 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.064431 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.045571 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.045571 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.094522 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.094522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8857 % Double Excitation Contribution : 28.1143 % ||T1||/||T2|| : 1.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.459380 | | 3 3 | 1 1 | 13 | | 0.459380 | | 6 6 | 1 1 | 21 | | -0.378601 | | 7 7 | 1 1 | 23 | | -0.378601 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.320248 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.320248 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.128830 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.128830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.169571 Printed all double excitations greater than 0.106046 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9300099471 25.3068579893 2 1.3860712822 37.7169182011 3 1.4681430738 39.9502052556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.158854551030458 @@ 1 2 -197.702793215962600 @@ 1 3 -197.620721424344481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.2174 % / 0.8257 % ||T1||/||T2|| : 9.7397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.986152 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.046675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7293 % Double Excitation Contribution (+/-): 0.0955 % / 0.1752 % ||T1||/||T2|| : 19.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.551304 | | 3 3 | 1 1 | 13 | | 0.551304 | | 6 6 | 1 1 | 21 | | 0.419551 | | 7 7 | 1 1 | 23 | | 0.419551 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.014209 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.014209 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.019393 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.019393 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.011218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199729 Printed all double excitations greater than 0.010406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5400 % Double Excitation Contribution (+/-): 0.1485 % / 0.3115 % ||T1||/||T2|| : 14.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.597809 | | 3 3 | 1 1 | 13 | | 0.597809 | | 6 6 | 1 1 | 21 | | -0.374414 | | 7 7 | 1 1 | 23 | | 0.374414 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.022131 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.022131 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.025535 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.025535 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.016832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971476653 5.3646608672 2 1.3935439852 37.9202607959 3 1.6265253868 44.2600072282 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.891716832795083 @@ 2 2 -197.695320512875497 @@ 2 3 -197.462339111288884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2020 % Double Excitation Contribution : 3.7980 % ||T1||/||T2|| : 5.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.976611 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.045481 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.043385 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.137408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3279 % Double Excitation Contribution : 5.6721 % ||T1||/||T2|| : 4.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.963900 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.047688 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.053019 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.114009 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.099919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194245 Printed all double excitations greater than 0.047632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0672 % Double Excitation Contribution : 2.9328 % ||T1||/||T2|| : 5.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.984040 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048073 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.104687 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.060478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034251 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1454657712 3.9583249889 2 1.3637243716 37.1088278310 3 1.6034530579 43.6321772214 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.943398726939677 @@ 2 2 -197.725140126558529 @@ 2 3 -197.485411440207372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9701 % Double Excitation Contribution (+/-): 0.2328 % / 0.7971 % ||T1||/||T2|| : 9.8030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989498 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021429 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027054 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021374 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.057852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2151 % Double Excitation Contribution (+/-): 0.5922 % / 1.1928 % ||T1||/||T2|| : 7.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.966483 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.052461 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.051676 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.043502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0510 % Double Excitation Contribution (+/-): 0.2460 % / 0.7030 % ||T1||/||T2|| : 10.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.971993 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022514 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019895 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.044676 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.027206 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.019674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1971476653 5.3646608672 2 1.3935439852 37.9202607959 3 1.6265253868 44.2600072282 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.891716832795083 @@ 3 2 -197.695320512875497 @@ 3 3 -197.462339111288884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2020 % Double Excitation Contribution : 3.7980 % ||T1||/||T2|| : 5.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.976611 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043385 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.137408 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.045481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3279 % Double Excitation Contribution : 5.6721 % ||T1||/||T2|| : 4.0780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.963900 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.047688 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.114009 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.053019 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.099919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194245 Printed all double excitations greater than 0.047632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0672 % Double Excitation Contribution : 2.9328 % ||T1||/||T2|| : 5.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.984040 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.104687 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048073 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.060478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1454657712 3.9583249889 2 1.3637243716 37.1088278310 3 1.6034530579 43.6321772214 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.943398726939677 @@ 3 2 -197.725140126558529 @@ 3 3 -197.485411440207344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9701 % Double Excitation Contribution (+/-): 0.2328 % / 0.7971 % ||T1||/||T2|| : 9.8030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989498 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021429 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021374 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.057852 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2151 % Double Excitation Contribution (+/-): 0.5922 % / 1.1928 % ||T1||/||T2|| : 7.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.966483 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.052461 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.051676 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.043502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0510 % Double Excitation Contribution (+/-): 0.2460 % / 0.7030 % ||T1||/||T2|| : 10.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.971993 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022514 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.019895 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.044676 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.027206 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.019674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019484 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5239343577 41.4683633184 2 1.5353175478 41.7781156778 3 1.5523486545 42.2415556652 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.564930140406886 @@ 4 2 -197.553546950306156 @@ 4 3 -197.536515843626944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3471 % Double Excitation Contribution : 2.6529 % ||T1||/||T2|| : 6.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.658850 | | 3 2 | 1 1 | 3 | | 0.658724 | | 6 7 | 1 1 | 10 | | -0.229627 | | 7 6 | 1 1 | 8 | | 0.229634 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.080275 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.080295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4908 % Double Excitation Contribution : 5.5092 % ||T1||/||T2|| : 4.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.672862 | | 3 2 | 1 1 | 3 | | 0.672829 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.128089 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.093954 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.093950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8353 % Double Excitation Contribution : 73.1647 % ||T1||/||T2|| : 0.6056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.122117 | | 3 2 | 1 1 | 3 | | -0.122112 | | 6 7 | 1 1 | 10 | | 0.345212 | | 7 6 | 1 1 | 8 | | 0.345238 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.842272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.103606 Printed all double excitations greater than 0.171073 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4681430104 39.9502035299 2 1.5230504135 41.4443099728 3 1.5528976185 42.2564937363 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.620721487764087 @@ 4 2 -197.565814084620058 @@ 4 3 -197.535966879597709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5400 % Double Excitation Contribution (+/-): 0.1485 % / 0.3115 % ||T1||/||T2|| : 14.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.597808 | | 3 2 | 1 1 | 3 | | 0.597808 | | 6 7 | 1 1 | 10 | | 0.374416 | | 7 6 | 1 1 | 8 | | 0.374414 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.022131 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.022132 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.025536 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.025535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3219 % Double Excitation Contribution (+/-): 0.3498 % / 1.3283 % ||T1||/||T2|| : 7.6544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.652938 | | 3 2 | 1 1 | 3 | | 0.652991 | | 6 7 | 1 1 | 10 | | -0.255507 | | 7 6 | 1 1 | 8 | | 0.255356 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.033933 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.033912 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.081568 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.038144 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.038122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2947 % Double Excitation Contribution (+/-): 1.0770 % / 37.6283 % ||T1||/||T2|| : 1.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.298423 | | 3 2 | 1 1 | 3 | | -0.298484 | | 6 7 | 1 1 | 10 | | -0.465997 | | 7 6 | 1 1 | 8 | | 0.466108 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.601223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.156582 Printed all double excitations greater than 0.124427 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.714 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6219279002 16.9235190442 2 1.2788570230 34.7994698035 3 1.3909349485 37.8492652956 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.466936597880220 @@ 5 2 -197.810007475080141 @@ 5 3 -197.697929549582710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1722 % Double Excitation Contribution : 2.8278 % ||T1||/||T2|| : 5.8620 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 | | 0.956658 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.042881 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.099228 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.040003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5368 % Double Excitation Contribution : 10.4632 % ||T1||/||T2|| : 2.9253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.903312 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.224384 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.115360 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.115360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.189248 Printed all double excitations greater than 0.064694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8945 % Double Excitation Contribution : 4.1055 % ||T1||/||T2|| : 4.8330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.691165 | | 3 7 | 1 1 | 24 | | -0.691165 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.087891 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.087891 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.060331 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.060331 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.047213 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.047213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040524 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** 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 0.2975621922 8.0970791396 2 1.1792658814 32.0894569837 3 1.2908437668 35.1256456931 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.791302305868896 @@ 5 2 -197.909598616747246 @@ 5 3 -197.798020731330780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6045 % Double Excitation Contribution (+/-): 0.1036 % / 0.2918 % ||T1||/||T2|| : 15.8705 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 | | 0.991262 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014159 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.012577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9495 % Double Excitation Contribution (+/-): 0.2044 % / 0.8460 % ||T1||/||T2|| : 9.7055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.956716 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.047678 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.023954 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.023954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.020498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0315 % Double Excitation Contribution (+/-): 0.3850 % / 0.5835 % ||T1||/||T2|| : 10.1121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.656139 | | 3 7 | 1 1 | 24 | | -0.656139 | | 5 1 | 1 1 | 1 | | 0.222589 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.035157 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.035157 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021222 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021222 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.028775 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.028775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019682 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.146 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408866868 9.2759986064 2 1.5240907779 41.4726197294 3 1.5666485965 42.6306768820 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.747977811322670 @@ 6 2 -197.564773720177186 @@ 6 3 -197.522215901594762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8276 % Double Excitation Contribution : 5.1724 % ||T1||/||T2|| : 4.2817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.969940 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.172233 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056669 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7739 % Double Excitation Contribution : 8.2261 % ||T1||/||T2|| : 3.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.488959 | | 1 6 | 2 1 | 15 | | 0.214294 | | 5 2 | 2 1 | 6 | | 0.794835 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.243945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6508 % Double Excitation Contribution : 11.3492 % ||T1||/||T2|| : 2.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.776461 | | 5 2 | 2 1 | 6 | | -0.519017 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.086491 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.206019 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.162964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.188309 Printed all double excitations greater than 0.067377 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020699700 8.2197420131 2 1.4733997081 40.0932455520 3 1.5609454225 42.4754856220 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.786794528077110 @@ 6 2 -197.615464790014215 @@ 6 3 -197.527919075632440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.2310 % / 0.9941 % ||T1||/||T2|| : 8.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.988754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.069972 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028219 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024216 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8173 % Double Excitation Contribution (+/-): 0.1535 % / 1.0293 % ||T1||/||T2|| : 9.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.692018 | | 5 2 | 2 1 | 6 | | 0.689139 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.076941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3899 % Double Excitation Contribution (+/-): 1.6635 % / 2.9466 % ||T1||/||T2|| : 4.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.697717 | | 5 2 | 2 1 | 6 | | -0.667657 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.060111 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.088370 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.100007 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.083705 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.067394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042943 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.147 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408866868 9.2759986064 2 1.5240907779 41.4726197294 3 1.5666485965 42.6306768820 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.747977811322670 @@ 7 2 -197.564773720177186 @@ 7 3 -197.522215901594762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8276 % Double Excitation Contribution : 5.1724 % ||T1||/||T2|| : 4.2817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.969940 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.172233 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056669 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7739 % Double Excitation Contribution : 8.2261 % ||T1||/||T2|| : 3.3401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.488959 | | 1 7 | 2 1 | 16 | | 0.214294 | | 5 3 | 2 1 | 7 | | 0.794835 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.243945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6508 % Double Excitation Contribution : 11.3492 % ||T1||/||T2|| : 2.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.776461 | | 5 3 | 2 1 | 7 | | -0.519017 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.162964 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.086491 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.206019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.188309 Printed all double excitations greater than 0.067377 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020699700 8.2197420131 2 1.4733997081 40.0932455520 3 1.5609454225 42.4754856220 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.786794528077110 @@ 7 2 -197.615464790014215 @@ 7 3 -197.527919075632468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.2310 % / 0.9941 % ||T1||/||T2|| : 8.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.988754 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.069972 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028219 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022468 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8173 % Double Excitation Contribution (+/-): 0.1535 % / 1.0293 % ||T1||/||T2|| : 9.1406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.692018 | | 5 3 | 2 1 | 7 | | 0.689139 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.076941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3899 % Double Excitation Contribution (+/-): 1.6635 % / 2.9466 % ||T1||/||T2|| : 4.5488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.697717 | | 5 3 | 2 1 | 7 | | -0.667657 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.083705 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.060111 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.088370 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.100007 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.067394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042943 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3836102505 37.6499501222 2 1.3909368373 37.8493166910 3 1.7073789479 46.4601445420 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.705254247653727 @@ 8 2 -197.697927660836228 @@ 8 3 -197.381485550265324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1571 % Double Excitation Contribution : 3.8429 % ||T1||/||T2|| : 5.0022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.691072 | | 3 6 | 1 1 | 8 | | 0.691130 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.058174 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.086099 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.086091 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.058178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8948 % Double Excitation Contribution : 4.1052 % ||T1||/||T2|| : 4.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.691159 | | 3 6 | 1 1 | 8 | | 0.691173 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.060330 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.087880 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.087877 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.060330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4774 % Double Excitation Contribution : 44.5226 % ||T1||/||T2|| : 1.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | 0.526560 | | 7 2 | 1 1 | 3 | | -0.526552 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.453232 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.453239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.148966 Printed all double excitations greater than 0.133451 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3450469404 36.6005890763 2 1.3840081429 37.6607773262 3 1.6883416833 45.9421142222 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.743817557694086 @@ 8 2 -197.704856355217743 @@ 8 3 -197.400522814808198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6882 % Double Excitation Contribution (+/-): 0.5221 % / 0.7897 % ||T1||/||T2|| : 8.6737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.693309 | | 3 6 | 1 1 | 8 | | 0.693310 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.023934 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.024921 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.039534 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.039535 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.023935 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.024922 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.036549 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.036549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3404 % Double Excitation Contribution (+/-): 0.6570 % / 1.0027 % ||T1||/||T2|| : 7.6977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.698878 | | 3 6 | 1 1 | 8 | | 0.698880 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.028055 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.029404 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.043531 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.043531 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.028056 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.029404 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.040350 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.040350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2717 % Double Excitation Contribution (+/-): 1.1832 % / 5.5452 % ||T1||/||T2|| : 3.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 5 | | 0.680419 | | 7 2 | 1 1 | 3 | | 0.680507 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.053019 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.058082 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.053026 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.058089 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.139576 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.139559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051878 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0888644981172320 Iter. 1: Coupled cluster CCSD energy : -199.0828727006137626 Iter. 2: Coupled cluster CCSD energy : -199.0905200444093452 Iter. 3: Coupled cluster CCSD energy : -199.0917629517699083 Iter. 4: Coupled cluster CCSD energy : -199.0919724327406470 Iter. 5: Coupled cluster CCSD energy : -199.0919955898511944 Iter. 6: Coupled cluster CCSD energy : -199.0919617047637189 Iter. 7: Coupled cluster CCSD energy : -199.0919653929967978 Iter. 8: Coupled cluster CCSD energy : -199.0919637679553773 Iter. 9: Coupled cluster CCSD energy : -199.0919636712604301 Iter. 10: Coupled cluster CCSD energy : -199.0919635884048091 Iter. 11: Coupled cluster CCSD energy : -199.0919635889678432 CCSD energy converged to within 0.10D-07 is -199.091963588968 Final 2-norm of the CC vector function: 8.05199045D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0888644981 Total CCSD energy: -199.0919635890 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5035717291 13.7028837967 2 0.5112072898 13.9106579738 3 0.9206000170 25.0508007652 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.588391859907887 @@ 1 2 -198.580756299164591 @@ 1 3 -198.171363572008744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0903 % Double Excitation Contribution : 99.9097 % ||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 | 11 | | -0.008000 | | 3 3 | 1 1 | 13 | | 0.008000 | | 6 6 | 1 1 | 21 | | 0.017991 | | 6 6 | 2 1 | 22 | | 0.007314 | | 7 7 | 1 1 | 23 | | -0.017991 | | 7 7 | 2 1 | 24 | | -0.007314 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.617902 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.617902 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.322053 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.322053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.006010 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4858 % Double Excitation Contribution : 99.5142 % ||T1||/||T2|| : 0.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.062143 | | 6 6 | 1 1 | 21 | | 0.018093 | | 7 7 | 1 1 | 23 | | 0.018093 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608623 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.608623 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.334884 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.334884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.013940 Printed all double excitations greater than 0.199514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.4587 % Double Excitation Contribution : 38.5413 % ||T1||/||T2|| : 1.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.776653 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.522472 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.172312 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.172312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.156791 Printed all double excitations greater than 0.124163 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9207377103 25.0545475904 2 1.3760689869 37.4447419031 3 1.4594197933 39.7128327201 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.171225878711510 @@ 1 2 -197.715894602025259 @@ 1 3 -197.632543795632643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5539 % Double Excitation Contribution (+/-): 0.1520 % / 1.2941 % ||T1||/||T2|| : 8.2554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.983899 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.067032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4611 % Double Excitation Contribution (+/-): 0.0920 % / 0.4469 % ||T1||/||T2|| : 13.5851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.542661 | | 3 3 | 1 1 | 13 | | 0.542661 | | 6 6 | 1 1 | 21 | | 0.429380 | | 7 7 | 1 1 | 23 | | 0.429380 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.023682 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.023682 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.023767 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.023767 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.014944 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.014944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3349 % Double Excitation Contribution (+/-): 0.0827 % / 0.5824 % ||T1||/||T2|| : 12.2208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.573451 | | 3 3 | 1 1 | 13 | | 0.573451 | | 6 6 | 1 1 | 21 | | -0.409501 | | 7 7 | 1 1 | 23 | | 0.409501 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.026365 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.026365 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.027574 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.027574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016311 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1923334485 5.2336593622 2 0.9801702156 26.6717883270 3 1.3888197536 37.7917079133 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.899630140517502 @@ 2 2 -198.111793373399109 @@ 2 3 -197.703143835377517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7870 % Double Excitation Contribution : 6.2130 % ||T1||/||T2|| : 3.8853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.964214 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.205583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193687 Printed all double excitations greater than 0.049852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9492 % Double Excitation Contribution : 95.0508 % ||T1||/||T2|| : 0.2282 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 | 6 | | -0.075623 | | 5 6 | 1 1 | 13 | | 0.194408 | | 5 6 | 2 1 | 14 | | -0.060435 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.236472 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.044494 Printed all double excitations greater than 0.194988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5055 % Double Excitation Contribution : 30.4945 % ||T1||/||T2|| : 1.5097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.821131 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.125553 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.407889 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.224077 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.111411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.166740 Printed all double excitations greater than 0.110444 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426321518 3.8812182821 2 0.9263177424 25.2063879895 3 1.3221236652 35.9768150282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.949331437212834 @@ 2 2 -198.165645846547307 @@ 2 3 -197.769839923719076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6547 % Double Excitation Contribution (+/-): 0.1478 % / 1.1975 % ||T1||/||T2|| : 8.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.987658 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029540 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.081166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2867 % Double Excitation Contribution (+/-): 1.6481 % / 87.0652 % ||T1||/||T2|| : 0.3567 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 | 6 | | -0.153321 | | 5 6 | 1 1 | 13 | | 0.268048 | | 5 6 | 2 1 | 14 | | -0.097751 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.896608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.067191 Printed all double excitations greater than 0.188375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3681 % Double Excitation Contribution (+/-): 0.7219 % / 84.9099 % ||T1||/||T2|| : 0.4096 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 | 6 | | 0.095026 | | 5 6 | 1 1 | 13 | | -0.120595 | | 5 6 | 2 1 | 14 | | -0.322832 | | 5 6 | 3 1 | 15 | | -0.085204 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.845385 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.294131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.075811 Printed all double excitations greater than 0.185075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1923334485 5.2336593622 2 0.9801702156 26.6717883270 3 1.3888197536 37.7917079133 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.899630140517502 @@ 3 2 -198.111793373399138 @@ 3 3 -197.703143835377546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7870 % Double Excitation Contribution : 6.2130 % ||T1||/||T2|| : 3.8853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.964214 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.205583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193687 Printed all double excitations greater than 0.049852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9492 % Double Excitation Contribution : 95.0508 % ||T1||/||T2|| : 0.2282 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 | 7 | | -0.075623 | | 5 7 | 1 1 | 14 | | 0.194408 | | 5 7 | 2 1 | 15 | | -0.060435 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.236472 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.044494 Printed all double excitations greater than 0.194988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5055 % Double Excitation Contribution : 30.4945 % ||T1||/||T2|| : 1.5097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.821131 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.407889 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.125553 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.224077 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.111411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.166740 Printed all double excitations greater than 0.110444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426321518 3.8812182821 2 0.9263177424 25.2063879895 3 1.3221236652 35.9768150282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.949331437212834 @@ 3 2 -198.165645846547307 @@ 3 3 -197.769839923719076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6547 % Double Excitation Contribution (+/-): 0.1478 % / 1.1975 % ||T1||/||T2|| : 8.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.987658 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.081166 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2867 % Double Excitation Contribution (+/-): 1.6481 % / 87.0652 % ||T1||/||T2|| : 0.3567 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 | 7 | | -0.153321 | | 5 7 | 1 1 | 14 | | 0.268048 | | 5 7 | 2 1 | 15 | | -0.097751 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.896608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.067191 Printed all double excitations greater than 0.188375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3681 % Double Excitation Contribution (+/-): 0.7219 % / 84.9099 % ||T1||/||T2|| : 0.4096 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 | 7 | | 0.095026 | | 5 7 | 1 1 | 14 | | -0.120595 | | 5 7 | 2 1 | 15 | | -0.322832 | | 5 7 | 3 1 | 16 | | -0.085204 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.845385 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.294131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.075811 Printed all double excitations greater than 0.185075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5035712672 13.7028712298 2 1.0534043809 28.6645913370 3 1.5200363620 41.3622934607 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.588392321733153 @@ 4 2 -198.038559208072883 @@ 4 3 -197.571927226924259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0457 % Double Excitation Contribution : 99.9543 % ||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 | 5 | | -0.005695 | | 3 2 | 1 1 | 3 | | -0.005695 | | 6 7 | 1 1 | 10 | | 0.012803 | | 6 7 | 2 1 | 11 | | 0.005208 | | 7 6 | 1 1 | 8 | | 0.012803 | | 7 6 | 2 1 | 9 | | 0.005208 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.879832 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.458572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.004278 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2607 % Double Excitation Contribution : 99.7393 % ||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 3 | 1 1 | 5 | | -0.030009 | | 3 2 | 1 1 | 3 | | -0.030009 | | 6 7 | 1 1 | 10 | | -0.018603 | | 7 6 | 1 1 | 8 | | -0.018603 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.443303 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.867917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.010211 Printed all double excitations greater than 0.199739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6815 % Double Excitation Contribution : 2.3185 % ||T1||/||T2|| : 6.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.602580 | | 3 2 | 1 1 | 3 | | 0.602580 | | 6 7 | 1 1 | 10 | | -0.353978 | | 7 6 | 1 1 | 8 | | 0.353978 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.032458 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.032458 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.068828 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.068828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4896309091 13.3235347896 2 0.9745702541 26.5194056226 3 1.4594197932 39.7128327177 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.602332679831676 @@ 4 2 -198.117393334915903 @@ 4 3 -197.632543795721432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1818 % Double Excitation Contribution (+/-): 0.0489 % / 99.7693 % ||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 | 5 | | -0.009020 | | 3 2 | 1 1 | 3 | | 0.009020 | | 6 7 | 1 1 | 10 | | 0.026371 | | 6 7 | 2 1 | 11 | | 0.010760 | | 7 6 | 1 1 | 8 | | -0.026371 | | 7 6 | 2 1 | 9 | | -0.010760 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.901978 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.409735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.008526 Printed all double excitations greater than 0.199818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8544 % Double Excitation Contribution (+/-): 0.0717 % / 99.0740 % ||T1||/||T2|| : 0.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.055138 | | 3 2 | 1 1 | 3 | | -0.055138 | | 6 7 | 1 1 | 10 | | 0.031816 | | 7 6 | 1 1 | 8 | | -0.031816 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.392985 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.888869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.018486 Printed all double excitations greater than 0.199144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3349 % Double Excitation Contribution (+/-): 0.0827 % / 0.5824 % ||T1||/||T2|| : 12.2208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.573451 | | 3 2 | 1 1 | 3 | | 0.573451 | | 6 7 | 1 1 | 10 | | 0.409501 | | 7 6 | 1 1 | 8 | | 0.409501 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.026365 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.026365 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.027574 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.027574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016311 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6195291891 16.8582467932 2 1.0236035309 27.8536689579 3 1.2709541686 34.5844221956 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.472434399894581 @@ 5 2 -198.068360058071846 @@ 5 3 -197.821009420345831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1840 % Double Excitation Contribution : 4.8160 % ||T1||/||T2|| : 4.4457 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 | | 0.944664 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.060731 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.142210 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.059527 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.059527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9169 % Double Excitation Contribution : 90.0831 % ||T1||/||T2|| : 0.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.305675 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.641395 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.641395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.062982 Printed all double excitations greater than 0.189824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5979 % Double Excitation Contribution : 28.4021 % ||T1||/||T2|| : 1.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.802400 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.357002 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | -0.144415 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.225887 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.225906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.169231 Printed all double excitations greater than 0.106587 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2889170675 7.8618333296 2 0.5542401440 15.0816415040 3 1.1636553391 31.6646725189 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.803046521428286 @@ 5 2 -198.537723444929100 @@ 5 3 -197.928308249916427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5447 % Double Excitation Contribution (+/-): 0.0947 % / 0.3606 % ||T1||/||T2|| : 14.7862 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 | | 0.990680 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.013615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4359 % Double Excitation Contribution (+/-): 0.0474 % / 99.5167 % ||T1||/||T2|| : 0.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.024813 | | 3 7 | 1 1 | 24 | | 0.024813 | | 5 1 | 1 1 | 1 | | 0.028187 | | 5 1 | 1 2 | 7 | | 0.038662 | | 6 2 | 1 1 | 13 | | -0.016410 | | 7 3 | 1 1 | 15 | | -0.016410 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700992 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.013204 Printed all double excitations greater than 0.199564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8895 % Double Excitation Contribution (+/-): 0.1211 % / 1.9894 % ||T1||/||T2|| : 6.8105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.957494 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.105334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029055 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3191656175 8.6849382432 2 0.8624463867 23.4683599900 3 1.4072911166 38.2943392682 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.772797971510300 @@ 6 2 -198.229517202231222 @@ 6 3 -197.684672472400962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6048 % Double Excitation Contribution : 12.3952 % ||T1||/||T2|| : 2.6585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.932211 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.316901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.187195 Printed all double excitations greater than 0.070414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5619 % Double Excitation Contribution : 88.4381 % ||T1||/||T2|| : 0.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.082461 | | 5 2 | 1 1 | 5 | | 0.322701 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.908869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.068006 Printed all double excitations greater than 0.188083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2669 % Double Excitation Contribution : 96.7331 % ||T1||/||T2|| : 0.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.155381 | | 5 2 | 1 1 | 5 | | 0.056160 | | 5 2 | 2 1 | 6 | | 0.060305 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.659510 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.704363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.036149 Printed all double excitations greater than 0.196706 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2927257751 7.9654735350 2 0.7859310186 21.3862709109 3 1.4297389597 38.9051761525 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.799237813847412 @@ 6 2 -198.306032570322770 @@ 6 3 -197.662224629262539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7445 % Double Excitation Contribution (+/-): 0.1249 % / 2.1306 % ||T1||/||T2|| : 6.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.983473 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.126387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3221 % Double Excitation Contribution (+/-): 1.2617 % / 75.4162 % ||T1||/||T2|| : 0.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.163141 | | 5 2 | 1 1 | 5 | | 0.440943 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.841278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.096586 Printed all double excitations greater than 0.175132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6988 % Double Excitation Contribution (+/-): 0.7340 % / 78.5672 % ||T1||/||T2|| : 0.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.206146 | | 1 6 | 2 1 | 15 | | -0.261473 | | 5 2 | 2 1 | 6 | | 0.289416 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.551170 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.664205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.090992 Printed all double excitations greater than 0.178102 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3191656175 8.6849382432 2 0.8624463867 23.4683599900 3 1.4072911166 38.2943392682 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.772797971510300 @@ 7 2 -198.229517202231222 @@ 7 3 -197.684672472400990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6048 % Double Excitation Contribution : 12.3952 % ||T1||/||T2|| : 2.6585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.932211 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.316901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.187195 Printed all double excitations greater than 0.070414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5619 % Double Excitation Contribution : 88.4381 % ||T1||/||T2|| : 0.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.082461 | | 5 3 | 1 1 | 6 | | 0.322701 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.908869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.068006 Printed all double excitations greater than 0.188083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2669 % Double Excitation Contribution : 96.7331 % ||T1||/||T2|| : 0.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.155381 | | 5 3 | 1 1 | 6 | | 0.056160 | | 5 3 | 2 1 | 7 | | 0.060305 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.659510 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.704363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.036149 Printed all double excitations greater than 0.196706 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2927257751 7.9654735350 2 0.7859310186 21.3862709109 3 1.4297389597 38.9051761525 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.799237813847412 @@ 7 2 -198.306032570322799 @@ 7 3 -197.662224629262539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7445 % Double Excitation Contribution (+/-): 0.1249 % / 2.1306 % ||T1||/||T2|| : 6.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.983473 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.126387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197732 Printed all double excitations greater than 0.030037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3221 % Double Excitation Contribution (+/-): 1.2617 % / 75.4162 % ||T1||/||T2|| : 0.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.163141 | | 5 3 | 1 1 | 6 | | 0.440943 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.841278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.096586 Printed all double excitations greater than 0.175132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6988 % Double Excitation Contribution (+/-): 0.7340 % / 78.5672 % ||T1||/||T2|| : 0.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.206146 | | 1 7 | 2 1 | 16 | | -0.261473 | | 5 3 | 2 1 | 7 | | 0.289416 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.551170 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.664205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.090992 Printed all double excitations greater than 0.178102 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5487751822 14.9329323266 2 1.0009492544 27.2372147375 3 1.3935748922 37.9211018173 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.543188406808810 @@ 8 2 -198.091014334519883 @@ 8 3 -197.698388696755700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0506 % Double Excitation Contribution : 99.9494 % ||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 | 10 | | 0.012143 | | 3 6 | 1 1 | 8 | | -0.012143 | | 6 3 | 1 1 | 5 | | -0.008500 | | 7 2 | 1 1 | 3 | | 0.008500 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702614 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.004500 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2887 % Double Excitation Contribution : 99.7113 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.032456 | | 3 6 | 1 1 | 8 | | -0.032456 | | 6 3 | 1 1 | 5 | | -0.018297 | | 7 2 | 1 1 | 3 | | -0.018297 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688004 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.010746 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6671 % Double Excitation Contribution : 3.3329 % ||T1||/||T2|| : 5.3856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.687745 | | 3 6 | 1 1 | 8 | | 0.687745 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043396 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.080568 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.080567 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196639 Printed all double excitations greater than 0.036512 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5519040962 15.0180744086 2 0.9120537471 24.8182449321 3 1.3507232703 36.7550498685 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.540059492771547 @@ 8 2 -198.179909841881681 @@ 8 3 -197.741240318703859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2020 % Double Excitation Contribution (+/-): 0.0477 % / 99.7503 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.024251 | | 3 6 | 1 1 | 8 | | 0.024251 | | 6 3 | 1 1 | 5 | | -0.016854 | | 7 2 | 1 1 | 3 | | -0.016854 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701919 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.008988 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8934 % Double Excitation Contribution (+/-): 0.0739 % / 99.0327 % ||T1||/||T2|| : 0.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.055872 | | 3 6 | 1 1 | 8 | | -0.055872 | | 6 3 | 1 1 | 5 | | 0.033632 | | 7 2 | 1 1 | 3 | | -0.033632 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685650 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.018904 Printed all double excitations greater than 0.199105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9733 % Double Excitation Contribution (+/-): 0.2812 % / 0.7455 % ||T1||/||T2|| : 9.8185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.686506 | | 3 6 | 1 1 | 8 | | 0.686506 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.037828 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.037828 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.027712 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.027712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020265 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0919635889678432 Iter. 1: Coupled cluster CC3 energy : -199.1002267688971301 Iter. 2: Coupled cluster CC3 energy : -199.0997830078262325 Iter. 3: Coupled cluster CC3 energy : -199.1004505555815172 Iter. 4: Coupled cluster CC3 energy : -199.1005174014338479 Iter. 5: Coupled cluster CC3 energy : -199.1004896614385586 Iter. 6: Coupled cluster CC3 energy : -199.1004974465575401 Iter. 7: Coupled cluster CC3 energy : -199.1004965335333452 Iter. 8: Coupled cluster CC3 energy : -199.1004967731227282 Iter. 9: Coupled cluster CC3 energy : -199.1004966751740994 Iter. 10: Coupled cluster CC3 energy : -199.1004965974420884 Iter. 11: Coupled cluster CC3 energy : -199.1004966054015881 CC3 energy converged to within 0.10D-07 is -199.100496605402 Final 2-norm of the CC vector function: 3.16136501D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0919635890 Total CC3 energy: -199.1004966054 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.920600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3856400400 10.4937992944 2 0.3988056991 10.8520551025 3 0.8362565115 22.7556972322 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.714856565430097 @@ 1 2 -198.701690906331265 @@ 1 3 -198.264240093912321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0698 % Double Excitation Contribution : 99.9302 % ||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 | 11 | | -0.006485 | | 3 3 | 1 1 | 13 | | 0.006485 | | 6 6 | 1 1 | 21 | | 0.015708 | | 6 6 | 2 1 | 22 | | 0.007289 | | 7 7 | 1 1 | 23 | | -0.015708 | | 7 7 | 2 1 | 24 | | -0.007289 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.637472 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.637472 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.282272 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.282272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.005284 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3615 % Double Excitation Contribution : 99.6385 % ||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 1 | 15 | | -0.053226 | | 6 6 | 1 1 | 21 | | 0.015792 | | 7 7 | 1 1 | 23 | | 0.015792 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.621896 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.621896 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.310159 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.310159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.012024 Printed all double excitations greater than 0.199638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8258 % Double Excitation Contribution : 65.1742 % ||T1||/||T2|| : 0.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.581806 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.560579 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.353723 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.353723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.118027 Printed all double excitations greater than 0.161461 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= 0.836257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387677 10.549216 2 0.400677 10.902979 3 0.838463 22.815745 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= 0.838463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387625 10.547819 2 0.400630 10.901695 3 0.838422 22.814613 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 -198.262074968794849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0702 % Double Excitation Contribution : 99.9298 % ||T1||/||T2|| : 0.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006516 | | 3 3 | 1 1 | 13 | | 0.006516 | | 6 6 | 1 1 | 21 | | 0.015752 | | 6 6 | 2 1 | 22 | | 0.007283 | | 7 7 | 1 1 | 23 | | -0.015752 | | 7 7 | 2 1 | 24 | | -0.007283 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.636841 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.636841 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.283652 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.283652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.005297 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3619 % Double Excitation Contribution : 99.6381 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.053237 | | 6 6 | 1 1 | 21 | | 0.015833 | | 7 7 | 1 1 | 23 | | 0.015833 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.621433 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.621433 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.311089 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.311089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.012032 Printed all double excitations greater than 0.199638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4460 % Double Excitation Contribution : 64.5540 % ||T1||/||T2|| : 0.7410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.587017 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.563217 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.348070 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.348070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.119073 Printed all double excitations greater than 0.160691 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= 0.400630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397068 10.804761 2 0.409366 11.139422 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= 0.409366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396894 10.800030 2 0.409205 11.135038 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= 0.409205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396897 10.800115 2 0.409208 11.135117 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 -198.691288579423258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0718 % Double Excitation Contribution : 99.9282 % ||T1||/||T2|| : 0.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006667 | | 3 3 | 1 1 | 13 | | 0.006667 | | 6 6 | 1 1 | 21 | | 0.015942 | | 6 6 | 2 1 | 22 | | 0.007261 | | 7 7 | 1 1 | 23 | | -0.015942 | | 7 7 | 2 1 | 24 | | -0.007261 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634149 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634149 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289468 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.289468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.005358 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3643 % Double Excitation Contribution : 99.6357 % ||T1||/||T2|| : 0.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.053321 | | 6 6 | 1 1 | 21 | | 0.016008 | | 7 7 | 1 1 | 23 | | 0.016008 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.619461 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.619461 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.315019 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.315019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.012072 Printed all double excitations greater than 0.199635 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397141 10.806768 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397137 10.806639 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 -198.703359904152734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0718 % Double Excitation Contribution : 99.9282 % ||T1||/||T2|| : 0.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006670 | | 3 3 | 1 1 | 13 | | 0.006670 | | 6 6 | 1 1 | 21 | | 0.015949 | | 6 6 | 2 1 | 22 | | 0.007263 | | 7 7 | 1 1 | 23 | | -0.015949 | | 7 7 | 2 1 | 24 | | -0.007263 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634124 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634124 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.289514 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.289514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.005360 Printed all double excitations greater than 0.199928 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.459420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9194429851 25.0193163257 2 1.3717249541 37.3265347567 3 1.4538980731 39.5625790694 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.181053620339725 @@ 1 2 -197.728771651290486 @@ 1 3 -197.646598532295229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3163 % Double Excitation Contribution (+/-): 0.1589 % / 1.5247 % ||T1||/||T2|| : 7.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982669 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2496 % Double Excitation Contribution (+/-): 0.1122 % / 0.6382 % ||T1||/||T2|| : 11.5005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.543425 | | 3 3 | 1 1 | 13 | | 0.543425 | | 6 6 | 1 1 | 21 | | 0.427781 | | 7 7 | 1 1 | 23 | | 0.427781 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031372 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.031372 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028898 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028898 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.018290 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.018290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0532 % Double Excitation Contribution (+/-): 0.1153 % / 0.8315 % ||T1||/||T2|| : 10.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.574527 | | 3 3 | 1 1 | 13 | | 0.574527 | | 6 6 | 1 1 | 21 | | -0.406259 | | 7 7 | 1 1 | 23 | | 0.406259 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.035639 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.035639 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.035199 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 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= 1.453898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.919444 25.019348 2 1.371729 37.326657 3 1.453902 39.562696 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 -197.646594227988231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3163 % Double Excitation Contribution (+/-): 0.1589 % / 1.5247 % ||T1||/||T2|| : 7.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982668 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2496 % Double Excitation Contribution (+/-): 0.1122 % / 0.6382 % ||T1||/||T2|| : 11.5005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.543425 | | 3 3 | 1 1 | 13 | | 0.543425 | | 6 6 | 1 1 | 21 | | 0.427781 | | 7 7 | 1 1 | 23 | | 0.427781 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031372 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.031372 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028898 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028898 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.018290 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.018290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0532 % Double Excitation Contribution (+/-): 0.1153 % / 0.8315 % ||T1||/||T2|| : 10.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.574527 | | 3 3 | 1 1 | 13 | | 0.574527 | | 6 6 | 1 1 | 21 | | -0.406259 | | 7 7 | 1 1 | 23 | | 0.406259 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.035639 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.035639 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.035199 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 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= 1.371729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.919563 25.022589 2 1.371826 37.329293 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.728670279304936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3209 % Double Excitation Contribution (+/-): 0.1587 % / 1.5204 % ||T1||/||T2|| : 7.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982691 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2526 % Double Excitation Contribution (+/-): 0.1117 % / 0.6357 % ||T1||/||T2|| : 11.5239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.543488 | | 3 3 | 1 1 | 13 | | 0.543488 | | 6 6 | 1 1 | 21 | | 0.427715 | | 7 7 | 1 1 | 23 | | 0.427715 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031308 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.031308 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028788 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028788 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.018273 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.018273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.919563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.920137 25.038211 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.920137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.920137 25.038208 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 -198.180359380608309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3430 % Double Excitation Contribution (+/-): 0.1580 % / 1.4990 % ||T1||/||T2|| : 7.7038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982799 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.075650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025745 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.388820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885538773 5.1308119998 2 0.8537094116 23.2306148021 3 1.2778336950 34.7716236302 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.911942728088377 @@ 2 2 -198.246787193823906 @@ 2 3 -197.822662910434985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8355 % Double Excitation Contribution : 8.1645 % ||T1||/||T2|| : 3.3538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.954026 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.245721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3448 % Double Excitation Contribution : 94.6552 % ||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 | 6 | | -0.067133 | | 5 6 | 1 1 | 13 | | 0.215283 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.220593 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.931959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.046238 Printed all double excitations greater than 0.194582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0163 % Double Excitation Contribution : 97.9837 % ||T1||/||T2|| : 0.1434 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 | 6 | | -0.062835 | | 5 6 | 1 1 | 13 | | 0.056867 | | 5 6 | 2 1 | 14 | | 0.101051 | | 5 6 | 3 1 | 15 | | 0.043877 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.848899 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.439981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.028399 Printed all double excitations greater than 0.197973 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= 1.277834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188741 5.135916 2 0.857097 23.322786 3 1.280843 34.853506 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= 1.280843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188737 5.135795 2 0.857005 23.320303 3 1.280762 34.851320 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.819734121286956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8940 % Double Excitation Contribution : 8.1060 % ||T1||/||T2|| : 3.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.954335 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.244621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3481 % Double Excitation Contribution : 94.6519 % ||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 | 6 | | -0.067324 | | 5 6 | 1 1 | 13 | | 0.215123 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.221793 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.931534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.046252 Printed all double excitations greater than 0.194578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0468 % Double Excitation Contribution : 97.9532 % ||T1||/||T2|| : 0.1446 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 | 6 | | -0.063333 | | 5 6 | 1 1 | 13 | | 0.057248 | | 5 6 | 2 1 | 14 | | 0.101926 | | 5 6 | 3 1 | 15 | | 0.044009 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.847726 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | 0.441318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.028613 Printed all double excitations greater than 0.197943 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= 0.857005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189412 5.154174 2 0.868253 23.626356 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= 0.868253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189396 5.153721 2 0.867986 23.619093 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= 0.867986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189396 5.153731 2 0.867992 23.619271 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 -198.232504358136424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0851 % Double Excitation Contribution : 7.9149 % ||T1||/||T2|| : 3.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.955343 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.240989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3505 % Double Excitation Contribution : 94.6495 % ||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 | 6 | | -0.067958 | | 5 6 | 1 1 | 13 | | 0.214383 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.225423 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.930272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.046262 Printed all double excitations greater than 0.194576 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190340 5.179414 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190339 5.179384 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 -198.910157725555962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3212 % Double Excitation Contribution : 7.6788 % ||T1||/||T2|| : 3.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.956588 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.236433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055421 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.322124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412896435 3.8446867743 2 0.7988575470 21.7380196397 3 1.1788726951 32.0787578417 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.959206961895688 @@ 2 2 -198.301639058430027 @@ 2 3 -197.921623910277333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3108 % Double Excitation Contribution (+/-): 0.1520 % / 1.5372 % ||T1||/||T2|| : 7.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985819 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031276 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.097459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1547 % Double Excitation Contribution (+/-): 1.5382 % / 87.3071 % ||T1||/||T2|| : 0.3543 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 | 6 | | -0.133216 | | 5 6 | 1 1 | 13 | | 0.294300 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.907281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.066797 Printed all double excitations greater than 0.188516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9801 % Double Excitation Contribution (+/-): 0.6095 % / 95.4105 % ||T1||/||T2|| : 0.2036 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 | 6 | | 0.072193 | | 5 6 | 1 1 | 13 | | -0.104416 | | 5 6 | 2 1 | 14 | | -0.120746 | | 5 6 | 3 1 | 15 | | -0.078347 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.927060 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.231204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039900 Printed all double excitations greater than 0.195980 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= 1.178873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141465 3.849447 2 0.803207 21.856369 3 1.183478 32.204083 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= 1.183478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141460 3.849328 2 0.803071 21.852678 3 1.183334 32.200153 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= 1.183334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141460 3.849330 2 0.803075 21.852789 3 1.183338 32.200272 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 -197.917158338163262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3242 % Double Excitation Contribution (+/-): 0.1518 % / 1.5239 % ||T1||/||T2|| : 7.6599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985892 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031205 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.096878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2049 % Double Excitation Contribution (+/-): 1.5441 % / 87.2511 % ||T1||/||T2|| : 0.3552 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 | 6 | | -0.133854 | | 5 6 | 1 1 | 13 | | 0.294369 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.906430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.066947 Printed all double excitations greater than 0.188462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0102 % Double Excitation Contribution (+/-): 0.6185 % / 95.3713 % ||T1||/||T2|| : 0.2044 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 | 6 | | 0.073651 | | 5 6 | 1 1 | 13 | | -0.105039 | | 5 6 | 2 1 | 14 | | -0.120273 | | 5 6 | 3 1 | 15 | | -0.078707 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.925520 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.235024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.040051 Printed all double excitations greater than 0.195949 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= 0.803075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141903 3.861367 2 0.813159 22.127190 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= 0.813159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141894 3.861136 2 0.812916 22.120568 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= 0.812916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141894 3.861139 2 0.812922 22.120723 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 -198.287574974750896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3552 % Double Excitation Contribution (+/-): 0.1514 % / 1.4934 % ||T1||/||T2|| : 7.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.986061 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031037 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.095537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3005 % Double Excitation Contribution (+/-): 1.5573 % / 87.1422 % ||T1||/||T2|| : 0.3569 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 | 6 | | -0.135364 | | 5 6 | 1 1 | 13 | | 0.294130 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.904625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.067232 Printed all double excitations greater than 0.188361 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142589 3.880036 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142589 3.880036 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 -198.957907887313013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3976 % Double Excitation Contribution (+/-): 0.1508 % / 1.4517 % ||T1||/||T2|| : 7.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.986295 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030811 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.093673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025317 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.388820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1885538773 5.1308119998 2 0.8537094116 23.2306148021 3 1.2778336950 34.7716236302 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.911942728088377 @@ 3 2 -198.246787193823906 @@ 3 3 -197.822662910434985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8355 % Double Excitation Contribution : 8.1645 % ||T1||/||T2|| : 3.3538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.954026 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.245721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3448 % Double Excitation Contribution : 94.6552 % ||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 | 7 | | -0.067133 | | 5 7 | 1 1 | 14 | | 0.215283 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.220593 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.931959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.046238 Printed all double excitations greater than 0.194582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0163 % Double Excitation Contribution : 97.9837 % ||T1||/||T2|| : 0.1434 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 | 7 | | -0.062835 | | 5 7 | 1 1 | 14 | | 0.056867 | | 5 7 | 2 1 | 15 | | 0.101051 | | 5 7 | 3 1 | 16 | | 0.043877 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.848899 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.439981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.028399 Printed all double excitations greater than 0.197973 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= 1.277834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188741 5.135916 2 0.857097 23.322786 3 1.280843 34.853506 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= 1.280843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188737 5.135795 2 0.857005 23.320303 3 1.280762 34.851320 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.819734121286956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8940 % Double Excitation Contribution : 8.1060 % ||T1||/||T2|| : 3.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.954335 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.244621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191723 Printed all double excitations greater than 0.056942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3481 % Double Excitation Contribution : 94.6519 % ||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 | 7 | | -0.067324 | | 5 7 | 1 1 | 14 | | 0.215123 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.221793 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.931534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.046252 Printed all double excitations greater than 0.194578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0468 % Double Excitation Contribution : 97.9532 % ||T1||/||T2|| : 0.1446 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 | 7 | | -0.063333 | | 5 7 | 1 1 | 14 | | 0.057248 | | 5 7 | 2 1 | 15 | | 0.101926 | | 5 7 | 3 1 | 16 | | 0.044009 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.847726 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.441318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.028613 Printed all double excitations greater than 0.197943 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= 0.857005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189412 5.154174 2 0.868253 23.626356 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= 0.868253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189396 5.153721 2 0.867986 23.619093 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= 0.867986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189396 5.153731 2 0.867992 23.619271 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 -198.232504358136424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0851 % Double Excitation Contribution : 7.9149 % ||T1||/||T2|| : 3.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.955343 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.240989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3505 % Double Excitation Contribution : 94.6495 % ||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 | 7 | | -0.067958 | | 5 7 | 1 1 | 14 | | 0.214383 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.225423 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.930272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.046262 Printed all double excitations greater than 0.194576 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190340 5.179414 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190339 5.179384 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 -198.910157725555962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3212 % Double Excitation Contribution : 7.6788 % ||T1||/||T2|| : 3.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.956588 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.236433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.322124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412896435 3.8446867743 2 0.7988575470 21.7380196397 3 1.1788726951 32.0787578417 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.959206961895688 @@ 3 2 -198.301639058430055 @@ 3 3 -197.921623910277333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3108 % Double Excitation Contribution (+/-): 0.1520 % / 1.5372 % ||T1||/||T2|| : 7.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985819 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.097459 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1547 % Double Excitation Contribution (+/-): 1.5382 % / 87.3071 % ||T1||/||T2|| : 0.3543 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 | 7 | | -0.133216 | | 5 7 | 1 1 | 14 | | 0.294300 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.907281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.066797 Printed all double excitations greater than 0.188516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9801 % Double Excitation Contribution (+/-): 0.6095 % / 95.4105 % ||T1||/||T2|| : 0.2036 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 | 7 | | 0.072193 | | 5 7 | 1 1 | 14 | | -0.104416 | | 5 7 | 2 1 | 15 | | -0.120746 | | 5 7 | 3 1 | 16 | | -0.078347 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.927060 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.231204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.039900 Printed all double excitations greater than 0.195980 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= 1.178873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141465 3.849447 2 0.803207 21.856369 3 1.183478 32.204083 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= 1.183478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141460 3.849328 2 0.803071 21.852678 3 1.183334 32.200153 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= 1.183334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141460 3.849330 2 0.803075 21.852789 3 1.183338 32.200272 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 -197.917158338163262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3242 % Double Excitation Contribution (+/-): 0.1518 % / 1.5239 % ||T1||/||T2|| : 7.6599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985892 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.096878 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2049 % Double Excitation Contribution (+/-): 1.5441 % / 87.2511 % ||T1||/||T2|| : 0.3552 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 | 7 | | -0.133854 | | 5 7 | 1 1 | 14 | | 0.294369 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.906430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.066947 Printed all double excitations greater than 0.188462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0102 % Double Excitation Contribution (+/-): 0.6185 % / 95.3713 % ||T1||/||T2|| : 0.2044 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 | 7 | | 0.073651 | | 5 7 | 1 1 | 14 | | -0.105039 | | 5 7 | 2 1 | 15 | | -0.120273 | | 5 7 | 3 1 | 16 | | -0.078707 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.925520 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.235024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.040051 Printed all double excitations greater than 0.195949 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= 0.803075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141903 3.861367 2 0.813159 22.127190 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= 0.813159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141894 3.861136 2 0.812916 22.120568 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= 0.812916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141894 3.861139 2 0.812922 22.120723 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 -198.287574974750896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3552 % Double Excitation Contribution (+/-): 0.1514 % / 1.4934 % ||T1||/||T2|| : 7.7329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.986061 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.095537 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3005 % Double Excitation Contribution (+/-): 1.5573 % / 87.1422 % ||T1||/||T2|| : 0.3569 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 | 7 | | -0.135364 | | 5 7 | 1 1 | 14 | | 0.294130 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.904625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.067232 Printed all double excitations greater than 0.188361 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142589 3.880036 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142589 3.880036 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 -198.957907887313041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3976 % Double Excitation Contribution (+/-): 0.1508 % / 1.4517 % ||T1||/||T2|| : 7.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.986295 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.093673 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025317 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.520036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683540500 10.0234235789 2 0.8229588271 22.3938488343 3 1.5149572497 41.2240837835 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.732142555434592 @@ 4 2 -198.277537778260125 @@ 4 3 -197.585539355691878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0338 % Double Excitation Contribution : 99.9662 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004405 | | 3 2 | 1 1 | 3 | | -0.004405 | | 6 7 | 1 1 | 10 | | 0.010909 | | 6 7 | 2 1 | 11 | | 0.005223 | | 7 6 | 1 1 | 8 | | 0.010909 | | 7 6 | 2 1 | 9 | | 0.005223 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.915872 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.382522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.003675 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0791 % Double Excitation Contribution : 99.9209 % ||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 | 5 | | -0.016893 | | 2 3 | 2 1 | 6 | | -0.006304 | | 3 2 | 1 1 | 3 | | -0.016893 | | 3 2 | 2 1 | 4 | | -0.006304 | | 6 7 | 1 1 | 10 | | -0.007978 | | 7 6 | 1 1 | 8 | | -0.007978 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.378068 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.912609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005624 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7288 % Double Excitation Contribution : 3.2712 % ||T1||/||T2|| : 5.4378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.603914 | | 3 2 | 1 1 | 3 | | 0.603914 | | 6 7 | 1 1 | 10 | | -0.344859 | | 7 6 | 1 1 | 8 | | 0.344859 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.042519 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.042519 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.091501 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.091501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036173 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= 1.514957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368526 10.028112 2 0.823340 22.404229 3 1.514964 41.224260 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.585532876990641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0338 % Double Excitation Contribution : 99.9662 % ||T1||/||T2|| : 0.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004407 | | 3 2 | 1 1 | 3 | | -0.004407 | | 6 7 | 1 1 | 10 | | 0.010911 | | 6 7 | 2 1 | 11 | | 0.005224 | | 7 6 | 1 1 | 8 | | 0.010911 | | 7 6 | 2 1 | 9 | | 0.005224 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.915781 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.382738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.003676 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0792 % Double Excitation Contribution : 99.9208 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.016916 | | 2 3 | 2 1 | 6 | | -0.006303 | | 3 2 | 1 1 | 3 | | -0.016916 | | 3 2 | 2 1 | 4 | | -0.006303 | | 6 7 | 1 1 | 10 | | -0.007985 | | 7 6 | 1 1 | 8 | | -0.007985 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.378273 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.912506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005630 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7296 % Double Excitation Contribution : 3.2704 % ||T1||/||T2|| : 5.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.603923 | | 3 2 | 1 1 | 3 | | 0.603923 | | 6 7 | 1 1 | 10 | | -0.344848 | | 7 6 | 1 1 | 8 | | 0.344848 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.042521 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.042521 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.091481 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.091481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 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= 0.823340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387981 10.557510 2 0.864813 23.532762 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= 0.864813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386996 10.530694 2 0.862792 23.477763 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= 0.862792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387044 10.532015 2 0.862892 23.480481 Converged root to diff. -0.000100 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.237604771410048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||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 | 5 | | -0.004634 | | 3 2 | 1 1 | 3 | | -0.004634 | | 6 7 | 1 1 | 10 | | 0.011201 | | 6 7 | 2 1 | 11 | | 0.005185 | | 7 6 | 1 1 | 8 | | 0.011201 | | 7 6 | 2 1 | 9 | | 0.005185 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.906838 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.403181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.003768 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0993 % Double Excitation Contribution : 99.9007 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.018867 | | 2 3 | 2 1 | 6 | | -0.006369 | | 3 2 | 1 1 | 3 | | -0.018867 | | 3 2 | 2 1 | 4 | | -0.006369 | | 6 7 | 1 1 | 10 | | -0.009616 | | 7 6 | 1 1 | 8 | | -0.009616 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.396962 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.902255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.006301 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= 0.387044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397333 10.811994 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397132 10.806519 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397136 10.806627 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 -198.703360349255689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0364 % Double Excitation Contribution : 99.9636 % ||T1||/||T2|| : 0.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004751 | | 3 2 | 1 1 | 3 | | -0.004751 | | 6 7 | 1 1 | 10 | | 0.011353 | | 6 7 | 2 1 | 11 | | 0.005169 | | 7 6 | 1 1 | 8 | | 0.011353 | | 7 6 | 2 1 | 9 | | 0.005169 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.902678 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.412287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.003816 Printed all double excitations greater than 0.199964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.459420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3467549128 9.4356811590 2 0.7502645669 20.4157373883 3 1.4538980731 39.5625790695 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.753741692595838 @@ 4 2 -198.350232038528105 @@ 4 3 -197.646598532292330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1306 % Double Excitation Contribution (+/-): 0.0511 % / 99.8183 % ||T1||/||T2|| : 0.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.022023 | | 6 7 | 2 1 | 11 | | 0.010775 | | 7 6 | 1 1 | 8 | | -0.022023 | | 7 6 | 2 1 | 9 | | -0.010775 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.944842 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.300620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.007228 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2711 % Double Excitation Contribution (+/-): 0.0688 % / 99.6602 % ||T1||/||T2|| : 0.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.032177 | | 2 3 | 2 1 | 6 | | 0.012563 | | 3 2 | 1 1 | 3 | | -0.032177 | | 3 2 | 2 1 | 4 | | -0.012563 | | 6 7 | 1 1 | 10 | | 0.012082 | | 7 6 | 1 1 | 8 | | -0.012082 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.295760 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.941755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.010413 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0532 % Double Excitation Contribution (+/-): 0.1153 % / 0.8315 % ||T1||/||T2|| : 10.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.574527 | | 3 2 | 1 1 | 3 | | 0.574527 | | 6 7 | 1 1 | 10 | | 0.406259 | | 7 6 | 1 1 | 8 | | 0.406259 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.035639 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.035639 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035199 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 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= 1.453898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346968 9.441477 2 0.750653 20.426303 3 1.453902 39.562696 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 -197.646594227985389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1307 % Double Excitation Contribution (+/-): 0.0511 % / 99.8182 % ||T1||/||T2|| : 0.0362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.022028 | | 6 7 | 2 1 | 11 | | 0.010776 | | 7 6 | 1 1 | 8 | | -0.022028 | | 7 6 | 2 1 | 9 | | -0.010776 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.944735 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.300952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.007230 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2716 % Double Excitation Contribution (+/-): 0.0688 % / 99.6597 % ||T1||/||T2|| : 0.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.032207 | | 2 3 | 2 1 | 6 | | 0.012563 | | 3 2 | 1 1 | 3 | | -0.032207 | | 3 2 | 2 1 | 4 | | -0.012563 | | 6 7 | 1 1 | 10 | | 0.012102 | | 7 6 | 1 1 | 8 | | -0.012102 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.296077 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.941634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.010422 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0532 % Double Excitation Contribution (+/-): 0.1153 % / 0.8315 % ||T1||/||T2|| : 10.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.574527 | | 3 2 | 1 1 | 3 | | 0.574527 | | 6 7 | 1 1 | 10 | | 0.406259 | | 7 6 | 1 1 | 8 | | 0.406259 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.035639 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.035639 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035199 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019461 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= 0.750653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368999 10.040985 2 0.790453 21.509331 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= 0.790453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.367966 10.012862 2 0.788613 21.459239 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= 0.788613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368014 10.014174 2 0.788698 21.461574 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 -198.311798231117052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1384 % Double Excitation Contribution (+/-): 0.0507 % / 99.8110 % ||T1||/||T2|| : 0.0372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.022747 | | 6 7 | 2 1 | 11 | | 0.010696 | | 7 6 | 1 1 | 8 | | -0.022747 | | 7 6 | 2 1 | 9 | | -0.010696 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934605 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.330419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.007439 Printed all double excitations greater than 0.199862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3372 % Double Excitation Contribution (+/-): 0.0690 % / 99.5938 % ||T1||/||T2|| : 0.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.035672 | | 2 3 | 2 1 | 6 | | 0.012686 | | 3 2 | 1 1 | 3 | | -0.035672 | | 3 2 | 2 1 | 4 | | -0.012686 | | 6 7 | 1 1 | 10 | | 0.015270 | | 7 6 | 1 1 | 8 | | -0.015270 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.323713 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.930102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.011614 Printed all double excitations greater than 0.199662 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378009 10.286149 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377793 10.280271 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377798 10.280398 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 -198.722698918320305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1419 % Double Excitation Contribution (+/-): 0.0505 % / 99.8076 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.023065 | | 6 7 | 2 1 | 11 | | 0.010668 | | 7 6 | 1 1 | 8 | | -0.023065 | | 7 6 | 2 1 | 9 | | -0.010668 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.930355 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.341955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.007534 Printed all double excitations greater than 0.199858 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.270954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6001628194 16.3312610669 2 0.7732251711 21.0405272118 3 0.8306904159 22.6042360657 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.500333786012106 @@ 5 2 -198.327271434294516 @@ 5 3 -198.269806189532460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1892 % Double Excitation Contribution : 5.8108 % ||T1||/||T2|| : 4.0261 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 | | 0.944610 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.054888 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.147654 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.088962 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.088963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0853 % Double Excitation Contribution : 99.9147 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.015900 | | 3 7 | 1 1 | 24 | | -0.015898 | | 6 2 | 1 1 | 13 | | 0.011280 | | 7 3 | 1 1 | 15 | | -0.011279 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.697170 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.697174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.005842 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3421 % Double Excitation Contribution : 95.6579 % ||T1||/||T2|| : 0.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.183169 | | 5 1 | 1 2 | 7 | | -0.093678 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.670247 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.670246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.041675 Printed all double excitations greater than 0.195610 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= 0.830690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603677 16.426891 2 0.800118 21.772308 3 0.854300 23.246695 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= 0.854300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603514 16.422452 2 0.798854 21.737917 3 0.853192 23.216540 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= 0.853192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603522 16.422656 2 0.798914 21.739547 3 0.853245 23.217968 Converged root to diff. -0.000052 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.247251966452723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3452 % Double Excitation Contribution : 5.6548 % ||T1||/||T2|| : 4.0846 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 | | 0.944774 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.055783 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148319 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.083527 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.083527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194263 Printed all double excitations greater than 0.047560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0989 % Double Excitation Contribution : 99.9011 % ||T1||/||T2|| : 0.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.017443 | | 3 7 | 1 1 | 24 | | -0.017443 | | 6 2 | 1 1 | 13 | | 0.011952 | | 7 3 | 1 1 | 15 | | -0.011952 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696228 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.006291 Printed all double excitations greater than 0.199901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4425 % Double Excitation Contribution : 95.5575 % ||T1||/||T2|| : 0.2156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.191093 | | 5 1 | 1 2 | 7 | | -0.081394 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669104 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.669104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.042154 Printed all double excitations greater than 0.195507 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= 0.798914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603894 16.432790 2 0.801792 21.817858 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= 0.801792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603875 16.432277 2 0.801641 21.813769 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= 0.801641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603876 16.432304 2 0.801649 21.813983 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 -198.298847438745213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3608 % Double Excitation Contribution : 5.6392 % ||T1||/||T2|| : 4.0906 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 | | 0.944783 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.055872 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148371 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.082975 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.082975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1003 % Double Excitation Contribution : 99.8997 % ||T1||/||T2|| : 0.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.017592 | | 3 7 | 1 1 | 24 | | -0.017592 | | 6 2 | 1 1 | 13 | | 0.012023 | | 7 3 | 1 1 | 15 | | -0.012023 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696124 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006335 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= 0.603876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605135 16.466568 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605128 16.466368 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 -198.495368702948866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4117 % Double Excitation Contribution : 5.5883 % ||T1||/||T2|| : 4.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.944809 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.056181 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148516 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.081181 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.081181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047279 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.163655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2892120160 7.8698592846 2 0.4440660365 12.0836515341 3 1.1579895826 31.5104994425 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.811284589434223 @@ 5 2 -198.656430568889135 @@ 5 3 -197.942507022831364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.0957 % / 0.3976 % ||T1||/||T2|| : 14.2025 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 | | 0.990540 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014250 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 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 : 0.6249 % Double Excitation Contribution (+/-): 0.0501 % / 99.3250 % ||T1||/||T2|| : 0.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.020342 | | 3 7 | 1 1 | 24 | | 0.020342 | | 5 1 | 1 1 | 1 | | 0.019908 | | 5 1 | 1 2 | 7 | | 0.065362 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700124 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.015810 Printed all double excitations greater than 0.199374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6363 % Double Excitation Contribution (+/-): 0.1182 % / 3.2454 % ||T1||/||T2|| : 5.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.954531 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.150839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036681 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= 1.157990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289219 7.870062 2 0.444186 12.086914 3 1.157989 31.510496 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.942507149289924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.0957 % / 0.3976 % ||T1||/||T2|| : 14.2032 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 | | 0.990540 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014250 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6243 % Double Excitation Contribution (+/-): 0.0501 % / 99.3255 % ||T1||/||T2|| : 0.0793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.020344 | | 3 7 | 1 1 | 24 | | 0.020344 | | 5 1 | 1 1 | 1 | | 0.019917 | | 5 1 | 1 2 | 7 | | 0.065315 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700126 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.015803 Printed all double excitations greater than 0.199375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6363 % Double Excitation Contribution (+/-): 0.1182 % / 3.2454 % ||T1||/||T2|| : 5.3600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.954531 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.150839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036681 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= 0.444186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290122 7.894624 2 0.457435 12.447445 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= 0.457435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290109 7.894278 2 0.457219 12.441575 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= 0.457219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290110 7.894283 2 0.457223 12.441671 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 -198.643273612780973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5134 % Double Excitation Contribution (+/-): 0.0954 % / 0.3912 % ||T1||/||T2|| : 14.3005 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 | | 0.990568 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014172 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5762 % Double Excitation Contribution (+/-): 0.0495 % / 99.3743 % ||T1||/||T2|| : 0.0761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.021031 | | 3 7 | 1 1 | 24 | | 0.021031 | | 5 1 | 1 1 | 1 | | 0.020796 | | 5 1 | 1 2 | 7 | | 0.060697 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700321 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.015181 Printed all double excitations greater than 0.199423 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290286 7.899072 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290285 7.899068 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 -198.810211203197667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5140 % Double Excitation Contribution (+/-): 0.0953 % / 0.3907 % ||T1||/||T2|| : 14.3090 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 | | 0.990571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.014160 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013943 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.407291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3061721466 8.3313679157 2 0.7408065900 20.1583727455 3 1.2895211131 35.0896544543 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.794324458795614 @@ 6 2 -198.359690015412042 @@ 6 3 -197.810975492342294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5987 % Double Excitation Contribution : 19.4013 % ||T1||/||T2|| : 2.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.894010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.410737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.179554 Printed all double excitations greater than 0.088094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3705 % Double Excitation Contribution : 84.6295 % ||T1||/||T2|| : 0.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.381030 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.893111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.078410 Printed all double excitations greater than 0.183989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7514 % Double Excitation Contribution : 98.2486 % ||T1||/||T2|| : 0.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.109505 | | 5 2 | 1 1 | 5 | | 0.053329 | | 5 2 | 2 1 | 6 | | 0.036270 | | 5 2 | 3 1 | 7 | | 0.029591 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.650260 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.727471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.026468 Printed all double excitations greater than 0.198241 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= 1.289521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306607 8.343197 2 0.744312 20.253751 3 1.292235 35.163505 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= 1.292235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306597 8.342939 2 0.744232 20.251583 3 1.292174 35.161840 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.808322739784785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8549 % Double Excitation Contribution : 19.1451 % ||T1||/||T2|| : 2.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.895440 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.407679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179839 Printed all double excitations greater than 0.087510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2831 % Double Excitation Contribution : 84.7169 % ||T1||/||T2|| : 0.4247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.379768 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.893333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.078187 Printed all double excitations greater than 0.184084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7733 % Double Excitation Contribution : 98.2267 % ||T1||/||T2|| : 0.1344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.110368 | | 5 2 | 1 1 | 5 | | 0.053576 | | 5 2 | 2 1 | 6 | | 0.036227 | | 5 2 | 3 1 | 7 | | 0.029663 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.650903 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.726673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.026633 Printed all double excitations greater than 0.198219 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= 0.744232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308399 8.391966 2 0.757984 20.625783 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= 0.757984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308357 8.390814 2 0.757682 20.617583 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= 0.757682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308358 8.390838 2 0.757689 20.617767 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 -198.342807587012572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8152 % Double Excitation Contribution : 18.1848 % ||T1||/||T2|| : 2.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.900778 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.396007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180903 Printed all double excitations greater than 0.085287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9192 % Double Excitation Contribution : 85.0808 % ||T1||/||T2|| : 0.4188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.374507 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.894401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.077251 Printed all double excitations greater than 0.184478 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309608 8.424873 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309605 8.424788 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 -198.790891318654275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4178 % Double Excitation Contribution : 17.5822 % ||T1||/||T2|| : 2.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.904110 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.388514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.181569 Printed all double excitations greater than 0.083862 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.429739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858809635 7.7792167374 2 0.6538260451 17.7915117209 3 1.3068281937 35.5606040754 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.814615641855113 @@ 6 2 -198.446670560257587 @@ 6 3 -197.793668411692892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2240 % Double Excitation Contribution (+/-): 0.1182 % / 3.6578 % ||T1||/||T2|| : 5.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.975681 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.175638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3851 % Double Excitation Contribution (+/-): 1.1236 % / 69.4913 % ||T1||/||T2|| : 0.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.137908 | | 5 2 | 1 1 | 5 | | 0.517032 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.812607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.108416 Printed all double excitations greater than 0.168065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0621 % Double Excitation Contribution (+/-): 0.7680 % / 93.1699 % ||T1||/||T2|| : 0.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.057944 | | 1 6 | 2 1 | 15 | | -0.189989 | | 5 2 | 1 1 | 5 | | 0.053856 | | 5 2 | 2 1 | 6 | | 0.108655 | | 5 2 | 3 1 | 7 | | 0.061320 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.544029 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.776524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.049243 Printed all double excitations greater than 0.193843 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= 1.306828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286162 7.786875 2 0.657931 17.903208 3 1.309846 35.642734 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= 1.309846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286160 7.786801 2 0.657836 17.900623 3 1.309779 35.640909 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.790717245334065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2922 % Double Excitation Contribution (+/-): 0.1183 % / 3.5895 % ||T1||/||T2|| : 5.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.976036 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.173729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2718 % Double Excitation Contribution (+/-): 1.1295 % / 69.5987 % ||T1||/||T2|| : 0.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | -0.138661 | | 5 2 | 1 1 | 5 | | 0.515584 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.812975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.108207 Printed all double excitations greater than 0.168200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1658 % Double Excitation Contribution (+/-): 0.7738 % / 93.0604 % ||T1||/||T2|| : 0.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.058251 | | 1 6 | 2 1 | 15 | | -0.192613 | | 5 2 | 1 1 | 5 | | 0.053965 | | 5 2 | 2 1 | 6 | | 0.108543 | | 5 2 | 3 1 | 7 | | 0.061232 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.547086 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.773472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.049662 Printed all double excitations greater than 0.193736 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= 0.657836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287499 7.823258 2 0.675609 18.384264 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= 0.675609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287468 7.822392 2 0.675198 18.373065 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= 0.675198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287468 7.822402 2 0.675207 18.373320 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 -198.425289505585994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5639 % Double Excitation Contribution (+/-): 0.1190 % / 3.3171 % ||T1||/||T2|| : 5.3012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.977446 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.165909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7101 % Double Excitation Contribution (+/-): 1.1529 % / 70.1370 % ||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 | 15 | | -0.141892 | | 5 2 | 1 1 | 5 | | 0.508585 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.815087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.107164 Printed all double excitations greater than 0.168867 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288159 7.841202 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288159 7.841211 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 -198.812337404988966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution (+/-): 0.1193 % / 3.1988 % ||T1||/||T2|| : 5.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.978058 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.162402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036432 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.407291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3061721466 8.3313679157 2 0.7408065900 20.1583727455 3 1.2895211131 35.0896544543 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.794324458795614 @@ 7 2 -198.359690015412042 @@ 7 3 -197.810975492342294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5987 % Double Excitation Contribution : 19.4013 % ||T1||/||T2|| : 2.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.894010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.410737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.179554 Printed all double excitations greater than 0.088094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3705 % Double Excitation Contribution : 84.6295 % ||T1||/||T2|| : 0.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.381030 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.893111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.078410 Printed all double excitations greater than 0.183989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7514 % Double Excitation Contribution : 98.2486 % ||T1||/||T2|| : 0.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.109505 | | 5 3 | 1 1 | 6 | | 0.053329 | | 5 3 | 2 1 | 7 | | 0.036270 | | 5 3 | 3 1 | 8 | | 0.029591 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.650260 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.727471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.026468 Printed all double excitations greater than 0.198241 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= 1.289521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306607 8.343197 2 0.744312 20.253751 3 1.292235 35.163505 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= 1.292235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306597 8.342939 2 0.744232 20.251583 3 1.292174 35.161840 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.808322739784785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8549 % Double Excitation Contribution : 19.1451 % ||T1||/||T2|| : 2.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.895440 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.407679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179839 Printed all double excitations greater than 0.087510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2831 % Double Excitation Contribution : 84.7169 % ||T1||/||T2|| : 0.4247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.379768 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.893333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.078187 Printed all double excitations greater than 0.184084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7733 % Double Excitation Contribution : 98.2267 % ||T1||/||T2|| : 0.1344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.110368 | | 5 3 | 1 1 | 6 | | 0.053576 | | 5 3 | 2 1 | 7 | | 0.036227 | | 5 3 | 3 1 | 8 | | 0.029663 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.650903 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.726673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.026633 Printed all double excitations greater than 0.198219 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= 0.744232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308399 8.391966 2 0.757984 20.625783 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= 0.757984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308357 8.390814 2 0.757682 20.617583 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= 0.757682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308358 8.390838 2 0.757689 20.617767 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 -198.342807587012601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8152 % Double Excitation Contribution : 18.1848 % ||T1||/||T2|| : 2.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.900778 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.396007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180903 Printed all double excitations greater than 0.085287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9192 % Double Excitation Contribution : 85.0808 % ||T1||/||T2|| : 0.4188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.374507 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.894401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.077251 Printed all double excitations greater than 0.184478 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309608 8.424873 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309605 8.424788 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 -198.790891318654275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4178 % Double Excitation Contribution : 17.5822 % ||T1||/||T2|| : 2.1651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.904110 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.388514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.181569 Printed all double excitations greater than 0.083862 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.429739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858809635 7.7792167374 2 0.6538260451 17.7915117209 3 1.3068281937 35.5606040754 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.814615641855113 @@ 7 2 -198.446670560257616 @@ 7 3 -197.793668411692892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2240 % Double Excitation Contribution (+/-): 0.1182 % / 3.6578 % ||T1||/||T2|| : 5.0481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.975681 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.175638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3851 % Double Excitation Contribution (+/-): 1.1236 % / 69.4913 % ||T1||/||T2|| : 0.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.137908 | | 5 3 | 1 1 | 6 | | 0.517032 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.812607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.108416 Printed all double excitations greater than 0.168065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0621 % Double Excitation Contribution (+/-): 0.7680 % / 93.1699 % ||T1||/||T2|| : 0.2540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.057944 | | 1 7 | 2 1 | 16 | | -0.189989 | | 5 3 | 1 1 | 6 | | 0.053856 | | 5 3 | 2 1 | 7 | | 0.108655 | | 5 3 | 3 1 | 8 | | 0.061320 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.544029 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.776524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.049243 Printed all double excitations greater than 0.193843 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= 1.306828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286162 7.786875 2 0.657931 17.903208 3 1.309846 35.642734 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= 1.309846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286160 7.786801 2 0.657836 17.900623 3 1.309779 35.640909 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.790717245334065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2922 % Double Excitation Contribution (+/-): 0.1183 % / 3.5895 % ||T1||/||T2|| : 5.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.976036 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.173729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2718 % Double Excitation Contribution (+/-): 1.1295 % / 69.5987 % ||T1||/||T2|| : 0.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | -0.138661 | | 5 3 | 1 1 | 6 | | 0.515584 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.812975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.108207 Printed all double excitations greater than 0.168200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1658 % Double Excitation Contribution (+/-): 0.7738 % / 93.0604 % ||T1||/||T2|| : 0.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.058251 | | 1 7 | 2 1 | 16 | | -0.192613 | | 5 3 | 1 1 | 6 | | 0.053965 | | 5 3 | 2 1 | 7 | | 0.108543 | | 5 3 | 3 1 | 8 | | 0.061232 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.547086 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.773472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.049662 Printed all double excitations greater than 0.193736 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= 0.657836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287499 7.823258 2 0.675609 18.384264 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= 0.675609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287468 7.822392 2 0.675198 18.373065 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= 0.675198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287468 7.822402 2 0.675207 18.373320 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 -198.425289505585994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5639 % Double Excitation Contribution (+/-): 0.1190 % / 3.3171 % ||T1||/||T2|| : 5.3012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.977446 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.165909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7101 % Double Excitation Contribution (+/-): 1.1529 % / 70.1370 % ||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 | 16 | | -0.141892 | | 5 3 | 1 1 | 6 | | 0.508585 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.815087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.107164 Printed all double excitations greater than 0.168867 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288159 7.841202 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288159 7.841211 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 -198.812337404988966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution (+/-): 0.1193 % / 3.1988 % ||T1||/||T2|| : 5.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.978058 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.162402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036432 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.393575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4323539760 11.7649501549 2 0.7642239647 20.7955919260 3 1.3911390433 37.8548189969 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.668142629427479 @@ 8 2 -198.336272640696563 @@ 8 3 -197.709357562093089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0373 % Double Excitation Contribution : 99.9627 % ||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 | 10 | | 0.009975 | | 2 7 | 2 1 | 11 | | 0.003997 | | 3 6 | 1 1 | 8 | | -0.009975 | | 3 6 | 2 1 | 9 | | -0.003997 | | 6 3 | 1 1 | 5 | | -0.007517 | | 7 2 | 1 1 | 3 | | 0.007517 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702438 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003865 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0812 % Double Excitation Contribution : 99.9188 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.015407 | | 3 6 | 1 1 | 8 | | -0.015407 | | 6 3 | 1 1 | 5 | | -0.011053 | | 7 2 | 1 1 | 3 | | -0.011053 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697491 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.005699 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7504 % Double Excitation Contribution : 4.2496 % ||T1||/||T2|| : 4.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.683516 | | 3 6 | 1 1 | 8 | | 0.683516 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.053341 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096256 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.096256 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.053341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041229 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= 1.391139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432412 11.766526 2 0.764411 20.800668 3 1.391136 37.854740 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 -197.709360479020432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0374 % Double Excitation Contribution : 99.9626 % ||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 | 10 | | 0.009977 | | 2 7 | 2 1 | 11 | | 0.003997 | | 3 6 | 1 1 | 8 | | -0.009977 | | 3 6 | 2 1 | 9 | | -0.003997 | | 6 3 | 1 1 | 5 | | -0.007517 | | 7 2 | 1 1 | 3 | | 0.007517 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702438 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003865 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0812 % Double Excitation Contribution : 99.9188 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.015412 | | 3 6 | 1 1 | 8 | | -0.015412 | | 6 3 | 1 1 | 5 | | -0.011056 | | 7 2 | 1 1 | 3 | | -0.011056 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697486 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.005700 Printed all double excitations greater than 0.199919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7504 % Double Excitation Contribution : 4.2496 % ||T1||/||T2|| : 4.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.683516 | | 3 6 | 1 1 | 8 | | 0.683516 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.053341 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096256 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.096256 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.053341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195704 Printed all double excitations greater than 0.041229 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= 0.764411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445541 12.123781 2 0.803575 21.866393 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= 0.803575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444811 12.103910 2 0.801548 21.811233 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= 0.801548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444849 12.104946 2 0.801654 21.814128 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= 0.801654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444847 12.104892 2 0.801649 21.813976 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 -198.298847716125863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0390 % Double Excitation Contribution : 99.9610 % ||T1||/||T2|| : 0.0198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.010295 | | 2 7 | 2 1 | 11 | | 0.004003 | | 3 6 | 1 1 | 8 | | -0.010295 | | 3 6 | 2 1 | 9 | | -0.004003 | | 6 3 | 1 1 | 5 | | -0.007627 | | 7 2 | 1 1 | 3 | | 0.007627 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702456 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003950 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1004 % Double Excitation Contribution : 99.8996 % ||T1||/||T2|| : 0.0317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.017600 | | 3 6 | 1 1 | 8 | | -0.017600 | | 6 3 | 1 1 | 5 | | -0.012021 | | 7 2 | 1 1 | 3 | | -0.012021 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696128 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006336 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= 0.444847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451128 12.275806 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451024 12.272977 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451025 12.273024 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 -198.649471253513411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||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 | 10 | | 0.010423 | | 2 7 | 2 1 | 11 | | 0.004008 | | 3 6 | 1 1 | 8 | | -0.010423 | | 3 6 | 2 1 | 9 | | -0.004008 | | 6 3 | 1 1 | 5 | | -0.007684 | | 7 2 | 1 1 | 3 | | 0.007684 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702463 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.702463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.003986 Printed all double excitations greater than 0.199960 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.350723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370470798 11.8926560072 2 0.6718589852 18.2822129800 3 1.3479405009 36.6793268610 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.663449525567302 @@ 8 2 -198.428637620244729 @@ 8 3 -197.752556104542748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1505 % Double Excitation Contribution (+/-): 0.0504 % / 99.7991 % ||T1||/||T2|| : 0.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.020043 | | 2 7 | 2 1 | 11 | | 0.008164 | | 3 6 | 1 1 | 8 | | 0.020043 | | 3 6 | 2 1 | 9 | | 0.008164 | | 6 3 | 1 1 | 5 | | -0.014977 | | 7 2 | 1 1 | 3 | | -0.014977 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701869 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007759 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2620 % Double Excitation Contribution (+/-): 0.0708 % / 99.6672 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.026992 | | 3 6 | 1 1 | 8 | | -0.026992 | | 6 3 | 1 1 | 5 | | 0.020196 | | 7 2 | 1 1 | 3 | | -0.020196 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.696889 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.696889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.010237 Printed all double excitations greater than 0.199738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6744 % Double Excitation Contribution (+/-): 0.3801 % / 0.9455 % ||T1||/||T2|| : 8.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.683988 | | 3 6 | 1 1 | 8 | | 0.683988 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044773 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044773 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033289 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023027 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= 1.347941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.437111 11.894401 2 0.672076 18.288107 3 1.347936 36.679201 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 -197.752560720327580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1505 % Double Excitation Contribution (+/-): 0.0504 % / 99.7991 % ||T1||/||T2|| : 0.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.020047 | | 2 7 | 2 1 | 11 | | 0.008164 | | 3 6 | 1 1 | 8 | | 0.020047 | | 3 6 | 2 1 | 9 | | 0.008164 | | 6 3 | 1 1 | 5 | | -0.014976 | | 7 2 | 1 1 | 3 | | -0.014976 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701869 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007759 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2622 % Double Excitation Contribution (+/-): 0.0708 % / 99.6671 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.026999 | | 3 6 | 1 1 | 8 | | -0.026999 | | 6 3 | 1 1 | 5 | | 0.020204 | | 7 2 | 1 1 | 3 | | -0.020204 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.696882 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.696882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.010240 Printed all double excitations greater than 0.199738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6744 % Double Excitation Contribution (+/-): 0.3801 % / 0.9455 % ||T1||/||T2|| : 8.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.683988 | | 3 6 | 1 1 | 8 | | 0.683988 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.044773 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.044773 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033289 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023027 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= 0.672076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450772 12.266133 2 0.714479 19.441966 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= 0.714479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450013 12.245483 2 0.712304 19.382768 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= 0.712304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450052 12.246547 2 0.712416 19.385835 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= 0.712416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450050 12.246492 2 0.712411 19.385676 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 -198.388086102221450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1572 % Double Excitation Contribution (+/-): 0.0499 % / 99.7929 % ||T1||/||T2|| : 0.0397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.020684 | | 2 7 | 2 1 | 11 | | 0.008183 | | 3 6 | 1 1 | 8 | | 0.020684 | | 3 6 | 2 1 | 9 | | 0.008183 | | 6 3 | 1 1 | 5 | | -0.015208 | | 7 2 | 1 1 | 3 | | -0.015208 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701872 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007930 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3274 % Double Excitation Contribution (+/-): 0.0709 % / 99.6018 % ||T1||/||T2|| : 0.0573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.031120 | | 3 6 | 1 1 | 8 | | -0.031120 | | 6 3 | 1 1 | 5 | | 0.022123 | | 7 2 | 1 1 | 3 | | -0.022123 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695265 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.011443 Printed all double excitations greater than 0.199672 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454560 12.369219 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454486 12.367206 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 -198.646010138898163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1593 % Double Excitation Contribution (+/-): 0.0497 % / 99.7910 % ||T1||/||T2|| : 0.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.020862 | | 2 7 | 2 1 | 11 | | 0.008193 | | 3 6 | 1 1 | 8 | | 0.020862 | | 3 6 | 2 1 | 9 | | 0.008193 | | 6 3 | 1 1 | 5 | | -0.015293 | | 7 2 | 1 1 | 3 | | -0.015293 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.701872 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.701872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.007982 Printed all double excitations greater than 0.199841 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6892105802 Total MP2 energy: -199.0839960904 Total CC2 energy: -199.0888644981 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0292905 | 28.00842 | 225903.162 | 92.27 | | ^1Ag | 2 | 1.5353178 | 41.77812 | 336963.303 | 95.64 | | ^1Ag | 3 | 1.5497854 | 42.17181 | 340138.579 | 71.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9300099 | 25.30686 | 204113.588 | 98.96 | | ^3Ag | 2 | 1.3860713 | 37.71692 | 304207.481 | 99.73 | | ^3Ag | 3 | 1.4681431 | 39.95021 | 322220.157 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1971477 | 5.36466 | 43268.911 | 96.20 | | ^1B3u | 2 | 1.3935440 | 37.92026 | 305847.550 | 94.33 | | ^1B3u | 3 | 1.6265254 | 44.26001 | 356981.056 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1454658 | 3.95832 | 31926.046 | 98.97 | | ^3B3u | 2 | 1.3637244 | 37.10883 | 299302.901 | 98.22 | | ^3B3u | 3 | 1.6034531 | 43.63218 | 351917.266 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1971477 | 5.36466 | 43268.911 | 96.20 | | ^1B2u | 2 | 1.3935440 | 37.92026 | 305847.550 | 94.33 | | ^1B2u | 3 | 1.6265254 | 44.26001 | 356981.056 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1454658 | 3.95832 | 31926.046 | 98.97 | | ^3B2u | 2 | 1.3637244 | 37.10883 | 299302.901 | 98.22 | | ^3B2u | 3 | 1.6034531 | 43.63218 | 351917.266 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5239344 | 41.46836 | 334464.928 | 97.35 | | ^1B1g | 2 | 1.5353175 | 41.77812 | 336963.250 | 94.49 | | ^1B1g | 3 | 1.5523487 | 42.24156 | 340701.146 | 26.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4681430 | 39.95020 | 322220.143 | 99.54 | | ^3B1g | 2 | 1.5230504 | 41.44431 | 334270.925 | 98.32 | | ^3B1g | 3 | 1.5528976 | 42.25649 | 340821.629 | 61.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6219279 | 16.92352 | 136497.395 | 97.17 | | ^1B1u | 2 | 1.2788570 | 34.79947 | 280676.671 | 89.54 | | ^1B1u | 3 | 1.3909349 | 37.84927 | 305274.932 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2975622 | 8.09708 | 65307.352 | 99.60 | | ^3B1u | 2 | 1.1792659 | 32.08946 | 258818.942 | 98.95 | | ^3B1u | 3 | 1.2908438 | 35.12565 | 283307.457 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3408867 | 9.27600 | 74815.979 | 94.83 | | ^1B2g | 2 | 1.5240908 | 41.47262 | 334499.259 | 91.77 | | ^1B2g | 3 | 1.5666486 | 42.63068 | 343839.620 | 88.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3020700 | 8.21974 | 66296.695 | 98.77 | | ^3B2g | 2 | 1.4733997 | 40.09325 | 323373.855 | 98.82 | | ^3B2g | 3 | 1.5609454 | 42.47549 | 342587.918 | 95.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3408867 | 9.27600 | 74815.979 | 94.83 | | ^1B3g | 2 | 1.5240908 | 41.47262 | 334499.259 | 91.77 | | ^1B3g | 3 | 1.5666486 | 42.63068 | 343839.620 | 88.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3020700 | 8.21974 | 66296.695 | 98.77 | | ^3B3g | 2 | 1.4733997 | 40.09325 | 323373.855 | 98.82 | | ^3B3g | 3 | 1.5609454 | 42.47549 | 342587.918 | 95.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3836103 | 37.64995 | 303667.347 | 96.16 | | ^1Au | 2 | 1.3909368 | 37.84932 | 305275.347 | 95.89 | | ^1Au | 3 | 1.7073789 | 46.46014 | 374726.362 | 55.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3450469 | 36.60059 | 295203.679 | 98.69 | | ^3Au | 2 | 1.3840081 | 37.66078 | 303754.674 | 98.34 | | ^3Au | 3 | 1.6883417 | 45.94211 | 370548.165 | 93.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0595739491 2 ^1Ag -197.5535467089 3 ^1Ag -197.5390790835 1 ^3Ag -198.1588545510 2 ^3Ag -197.7027932160 3 ^3Ag -197.6207214243 1 ^1B3u -198.8917168328 2 ^1B3u -197.6953205129 3 ^1B3u -197.4623391113 1 ^3B3u -198.9433987269 2 ^3B3u -197.7251401266 3 ^3B3u -197.4854114402 1 ^1B2u -198.8917168328 2 ^1B2u -197.6953205129 3 ^1B2u -197.4623391113 1 ^3B2u -198.9433987269 2 ^3B2u -197.7251401266 3 ^3B2u -197.4854114402 1 ^1B1g -197.5649301404 2 ^1B1g -197.5535469503 3 ^1B1g -197.5365158436 1 ^3B1g -197.6207214878 2 ^3B1g -197.5658140846 3 ^3B1g -197.5359668796 1 ^1B1u -198.4669365979 2 ^1B1u -197.8100074751 3 ^1B1u -197.6979295496 1 ^3B1u -198.7913023059 2 ^3B1u -197.9095986167 3 ^3B1u -197.7980207313 1 ^1B2g -198.7479778113 2 ^1B2g -197.5647737202 3 ^1B2g -197.5222159016 1 ^3B2g -198.7867945281 2 ^3B2g -197.6154647900 3 ^3B2g -197.5279190756 1 ^1B3g -198.7479778113 2 ^1B3g -197.5647737202 3 ^1B3g -197.5222159016 1 ^3B3g -198.7867945281 2 ^3B3g -197.6154647900 3 ^3B3g -197.5279190756 1 ^1Au -197.7052542477 2 ^1Au -197.6979276608 3 ^1Au -197.3814855503 1 ^3Au -197.7438175577 2 ^3Au -197.7048563552 3 ^3Au -197.4005228148 Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0888644981 Total CCSD energy: -199.0919635890 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5035717 | 13.70288 | 110521.219 | 0.09 | | ^1Ag | 2 | 0.5112073 | 13.91066 | 112197.030 | 0.49 | | ^1Ag | 3 | 0.9206000 | 25.05080 | 202048.347 | 61.46 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9207377 | 25.05455 | 202078.568 | 98.55 | | ^3Ag | 2 | 1.3760690 | 37.44474 | 302012.231 | 99.46 | | ^3Ag | 3 | 1.4594198 | 39.71283 | 320305.618 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1923334 | 5.23366 | 42212.312 | 93.79 | | ^1B3u | 2 | 0.9801702 | 26.67179 | 215122.495 | 4.95 | | ^1B3u | 3 | 1.3888198 | 37.79171 | 304810.701 | 69.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1426322 | 3.88122 | 31304.139 | 98.65 | | ^3B3u | 2 | 0.9263177 | 25.20639 | 203303.243 | 11.29 | | ^3B3u | 3 | 1.3221237 | 35.97682 | 290172.601 | 14.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1923334 | 5.23366 | 42212.312 | 93.79 | | ^1B2u | 2 | 0.9801702 | 26.67179 | 215122.495 | 4.95 | | ^1B2u | 3 | 1.3888198 | 37.79171 | 304810.701 | 69.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1426322 | 3.88122 | 31304.139 | 98.65 | | ^3B2u | 2 | 0.9263177 | 25.20639 | 203303.243 | 11.29 | | ^3B2u | 3 | 1.3221237 | 35.97682 | 290172.601 | 14.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5035713 | 13.70287 | 110521.117 | 0.05 | | ^1B1g | 2 | 1.0534044 | 28.66459 | 231195.536 | 0.26 | | ^1B1g | 3 | 1.5200364 | 41.36229 | 333609.417 | 97.68 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4896309 | 13.32353 | 107461.562 | 0.18 | | ^3B1g | 2 | 0.9745703 | 26.51941 | 213893.445 | 0.85 | | ^3B1g | 3 | 1.4594198 | 39.71283 | 320305.618 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6195292 | 16.85825 | 135970.939 | 95.18 | | ^1B1u | 2 | 1.0236035 | 27.85367 | 224655.006 | 9.92 | | ^1B1u | 3 | 1.2709542 | 34.58442 | 278942.195 | 71.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2889171 | 7.86183 | 63409.966 | 99.54 | | ^3B1u | 2 | 0.5542401 | 15.08164 | 121641.650 | 0.44 | | ^3B1u | 3 | 1.1636553 | 31.66467 | 255392.824 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3191656 | 8.68494 | 70048.756 | 87.60 | | ^1B2g | 2 | 0.8624464 | 23.46836 | 189285.101 | 11.56 | | ^1B2g | 3 | 1.4072911 | 38.29434 | 308864.696 | 3.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2927258 | 7.96547 | 64245.881 | 97.74 | | ^3B2g | 2 | 0.7859310 | 21.38627 | 172491.919 | 23.32 | | ^3B2g | 3 | 1.4297390 | 38.90518 | 313791.428 | 20.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3191656 | 8.68494 | 70048.756 | 87.60 | | ^1B3g | 2 | 0.8624464 | 23.46836 | 189285.101 | 11.56 | | ^1B3g | 3 | 1.4072911 | 38.29434 | 308864.696 | 3.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2927258 | 7.96547 | 64245.881 | 97.74 | | ^3B3g | 2 | 0.7859310 | 21.38627 | 172491.919 | 23.32 | | ^3B3g | 3 | 1.4297390 | 38.90518 | 313791.428 | 20.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5487752 | 14.93293 | 120442.230 | 0.05 | | ^1Au | 2 | 1.0009493 | 27.23721 | 219682.967 | 0.29 | | ^1Au | 3 | 1.3935749 | 37.92110 | 305854.333 | 96.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5519041 | 15.01807 | 121128.947 | 0.20 | | ^3Au | 2 | 0.9120537 | 24.81824 | 200172.658 | 0.89 | | ^3Au | 3 | 1.3507233 | 36.75505 | 296449.489 | 98.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5883918599 2 ^1Ag -198.5807562992 3 ^1Ag -198.1713635720 1 ^3Ag -198.1712258787 2 ^3Ag -197.7158946020 3 ^3Ag -197.6325437956 1 ^1B3u -198.8996301405 2 ^1B3u -198.1117933734 3 ^1B3u -197.7031438354 1 ^3B3u -198.9493314372 2 ^3B3u -198.1656458465 3 ^3B3u -197.7698399237 1 ^1B2u -198.8996301405 2 ^1B2u -198.1117933734 3 ^1B2u -197.7031438354 1 ^3B2u -198.9493314372 2 ^3B2u -198.1656458465 3 ^3B2u -197.7698399237 1 ^1B1g -198.5883923217 2 ^1B1g -198.0385592081 3 ^1B1g -197.5719272269 1 ^3B1g -198.6023326798 2 ^3B1g -198.1173933349 3 ^3B1g -197.6325437957 1 ^1B1u -198.4724343999 2 ^1B1u -198.0683600581 3 ^1B1u -197.8210094203 1 ^3B1u -198.8030465214 2 ^3B1u -198.5377234449 3 ^3B1u -197.9283082499 1 ^1B2g -198.7727979715 2 ^1B2g -198.2295172022 3 ^1B2g -197.6846724724 1 ^3B2g -198.7992378138 2 ^3B2g -198.3060325703 3 ^3B2g -197.6622246293 1 ^1B3g -198.7727979715 2 ^1B3g -198.2295172022 3 ^1B3g -197.6846724724 1 ^3B3g -198.7992378138 2 ^3B3g -198.3060325703 3 ^3B3g -197.6622246293 1 ^1Au -198.5431884068 2 ^1Au -198.0910143345 3 ^1Au -197.6983886968 1 ^3Au -198.5400594928 2 ^3Au -198.1799098419 3 ^3Au -197.7412403187 Total SCF energy: -198.6892105802 Total RSTAR energy: -199.0919635890 Total CC3 energy: -199.1004966054 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3971367 | 10.80664 | 87161.430 | 0.07 | | ^1Ag | 2 | 0.4092080 | 11.13512 | 89810.780 | 0.36 | | ^1Ag | 3 | 0.8384216 | 22.81461 | 184012.278 | 35.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9201372 | 25.03821 | 201946.776 | 98.34 | | ^3Ag | 2 | 1.3718263 | 37.32929 | 301081.074 | 99.25 | | ^3Ag | 3 | 1.4539024 | 39.56270 | 319094.685 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1903389 | 5.17938 | 41774.555 | 92.32 | | ^1B3u | 2 | 0.8679922 | 23.61927 | 190502.277 | 5.35 | | ^1B3u | 3 | 1.2807625 | 34.85132 | 281094.871 | 2.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1425887 | 3.88004 | 31294.606 | 98.40 | | ^3B3u | 2 | 0.8129216 | 22.12072 | 178415.674 | 11.30 | | ^3B3u | 3 | 1.1833383 | 32.20027 | 259712.728 | 4.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1903389 | 5.17938 | 41774.555 | 92.32 | | ^1B2u | 2 | 0.8679922 | 23.61927 | 190502.277 | 5.35 | | ^1B2u | 3 | 1.2807625 | 34.85132 | 281094.871 | 2.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1425887 | 3.88004 | 31294.606 | 98.40 | | ^3B2u | 2 | 0.8129216 | 22.12072 | 178415.674 | 11.30 | | ^3B2u | 3 | 1.1833383 | 32.20027 | 259712.728 | 4.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3971363 | 10.80663 | 87161.333 | 0.04 | | ^1B1g | 2 | 0.8628918 | 23.48048 | 189382.865 | 0.10 | | ^1B1g | 3 | 1.5149637 | 41.22426 | 332496.103 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3777977 | 10.28040 | 82917.007 | 0.14 | | ^3B1g | 2 | 0.7886984 | 21.46157 | 173099.283 | 0.34 | | ^3B1g | 3 | 1.4539024 | 39.56270 | 319094.685 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6051279 | 16.46637 | 132810.222 | 94.41 | | ^1B1u | 2 | 0.8016492 | 21.81398 | 175941.654 | 0.10 | | ^1B1u | 3 | 0.8532446 | 23.21797 | 187265.551 | 4.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2902854 | 7.89907 | 63710.281 | 99.51 | | ^3B1u | 2 | 0.4572230 | 12.44167 | 100348.847 | 0.58 | | ^3B1u | 3 | 1.1579895 | 31.51050 | 254149.307 | 96.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3096053 | 8.42479 | 67950.506 | 82.42 | | ^1B2g | 2 | 0.7576890 | 20.61777 | 166293.516 | 14.92 | | ^1B2g | 3 | 1.2921739 | 35.16184 | 283599.380 | 1.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2881592 | 7.84121 | 63243.634 | 96.68 | | ^3B2g | 2 | 0.6752071 | 18.37332 | 148190.828 | 28.71 | | ^3B2g | 3 | 1.3097794 | 35.64091 | 287463.340 | 6.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3096053 | 8.42479 | 67950.506 | 82.42 | | ^1B3g | 2 | 0.7576890 | 20.61777 | 166293.516 | 14.92 | | ^1B3g | 3 | 1.2921739 | 35.16184 | 283599.380 | 1.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2881592 | 7.84121 | 63243.634 | 96.68 | | ^3B3g | 2 | 0.6752071 | 18.37332 | 148190.828 | 28.71 | | ^3B3g | 3 | 1.3097794 | 35.64091 | 287463.340 | 6.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4510254 | 12.27302 | 98988.622 | 0.04 | | ^1Au | 2 | 0.8016489 | 21.81398 | 175941.593 | 0.10 | | ^1Au | 3 | 1.3911361 | 37.85474 | 305319.086 | 95.75 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4544865 | 12.36721 | 99748.249 | 0.16 | | ^3Au | 2 | 0.7124105 | 19.38568 | 156356.031 | 0.33 | | ^3Au | 3 | 1.3479359 | 36.67920 | 295837.729 | 98.67 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7033599042 2 ^1Ag -198.6912885794 3 ^1Ag -198.2620749688 1 ^3Ag -198.1803593806 2 ^3Ag -197.7286702793 3 ^3Ag -197.6465942280 1 ^1B3u -198.9101577256 2 ^1B3u -198.2325043581 3 ^1B3u -197.8197341213 1 ^3B3u -198.9579078873 2 ^3B3u -198.2875749748 3 ^3B3u -197.9171583382 1 ^1B2u -198.9101577256 2 ^1B2u -198.2325043581 3 ^1B2u -197.8197341213 1 ^3B2u -198.9579078873 2 ^3B2u -198.2875749748 3 ^3B2u -197.9171583382 1 ^1B1g -198.7033603493 2 ^1B1g -198.2376047714 3 ^1B1g -197.5855328770 1 ^3B1g -198.7226989183 2 ^3B1g -198.3117982311 3 ^3B1g -197.6465942280 1 ^1B1u -198.4953687029 2 ^1B1u -198.2988474387 3 ^1B1u -198.2472519665 1 ^3B1u -198.8102112032 2 ^3B1u -198.6432736128 3 ^3B1u -197.9425071493 1 ^1B2g -198.7908913187 2 ^1B2g -198.3428075870 3 ^1B2g -197.8083227398 1 ^3B2g -198.8123374050 2 ^3B2g -198.4252895056 3 ^3B2g -197.7907172453 1 ^1B3g -198.7908913187 2 ^1B3g -198.3428075870 3 ^1B3g -197.8083227398 1 ^3B3g -198.8123374050 2 ^3B3g -198.4252895056 3 ^3B3g -197.7907172453 1 ^1Au -198.6494712535 2 ^1Au -198.2988477161 3 ^1Au -197.7093604790 1 ^3Au -198.6460101389 2 ^3Au -198.3880861022 3 ^3Au -197.7525607203 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1576.055 297.293 Date and time (Linux) : Wed Oct 9 10:07:24 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 16 seconds Total wall time used in DALTON: 4 minutes 57 seconds Date and time (Linux) : Wed Oct 9 10:07:24 2019 Host name : nazare073.cluster