************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:36:22 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.660047 0.000000 1.000000 0.000000 IC 2.660047 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 189988.73 MHz ( 6.337342 cm-1) @ Nuclear repulsion energy : 81.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 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 -26.837574 -2.327337 -0.439606 Huckel EHT eigenvalues for symmetry : 2 -1.061929 Huckel EHT eigenvalues for symmetry : 3 -1.061929 Huckel EHT eigenvalues for symmetry : 5 -26.486890 -1.188662 -0.090331 Huckel EHT eigenvalues for symmetry : 6 -0.398071 Huckel EHT eigenvalues for symmetry : 7 -0.398071 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:36:22 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -189.378961405 8.21D+00 -1.89D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.887729 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -191.515565992 2.16D+00 -2.14D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.873801 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -191.716738447 9.17D-01 -2.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.897891 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -191.742654195 1.00D-01 -2.59D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891095 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -191.743381543 1.73D-02 -7.27D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891094 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -191.743398304 8.68D-04 -1.68D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891027 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -191.743398339 1.59D-04 -3.52D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891029 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -191.743398340 9.79D-06 -7.96D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891028 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -191.743398340 6.22D-07 -4.32D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -191.743398339970 6.22D-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 -26.97574181 -3.27836672 -1.30705231 1.03255683 1.44448610 2.94172922 4.97179964 7.50752307 2 B3u -1.90124377 0.90839479 4.23754554 3 B2u -1.90124377 0.90839479 4.23754554 4 B1g 2.94172922 5 B1u -26.79959204 -1.20784618 0.83698597 2.87553431 3.80912997 4.77051912 9.30201195 12.38304263 6 B2g -0.04525033 1.62814372 6.70560324 7 B3g -0.04525033 1.62814372 6.70560324 8 Au 4.77051912 E(LUMO) : 0.83698597 au (symmetry 5) - E(HOMO) : -0.04525033 au (symmetry 7) ------------------------------------------ gap : 0.88223630 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -191.743398339970 @ Nuclear repulsion: 81.000000000000 @ Electronic energy: -272.743398339970 @ Final gradient norm: 0.000000621539 Date and time (Linux) : Wed Oct 9 09:36:22 2019 Host name : nazare077.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 0.6981 -0.1404 0.0802 -0.0572 -0.2962 -0.0000 -0.5560 2 F :s -0.0044 0.5113 0.4295 -0.2166 -1.3296 -0.0000 -1.1082 3 F :s 0.0058 -0.1896 0.0667 -0.1606 1.7360 0.0000 1.0120 4 F :pz -0.0168 -0.5466 0.7258 0.4038 -0.3939 0.0000 -0.0832 5 F :pz 0.0082 0.2498 -0.2274 -1.6134 0.0304 -0.0000 -0.7859 6 F :dxx -0.0023 -0.0149 0.0147 0.0069 -0.0908 0.2946 -0.3396 7 F :dyy -0.0023 -0.0149 0.0147 0.0069 -0.0908 -0.2946 -0.3396 8 F :dzz 0.0041 0.0551 -0.0539 -0.0035 -0.1711 0.0000 0.5145 Orbital 8 1 F :s 0.9926 2 F :s 4.4914 3 F :s -2.0258 4 F :pz 0.3788 5 F :pz -0.0259 6 F :dxx -0.4754 7 F :dyy -0.4754 8 F :dzz -1.0536 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7541 0.6015 0.5779 2 F :px -0.2666 -0.8803 -0.3955 3 F :dxz -0.0573 -0.0574 0.6841 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7541 0.6015 0.5779 2 F :py -0.2666 -0.8803 -0.3955 3 F :dyz -0.0573 -0.0574 0.6841 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.5892 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7219 -0.0105 0.0757 -0.5582 -0.1447 -0.0000 0.2246 2 F :s 0.0400 0.5823 -0.1024 -2.0336 -0.9290 -0.0000 2.5244 3 F :s -0.0130 0.3601 -9.3623 15.0238 6.6975 0.0000 8.2465 4 F :pz -0.0236 0.4112 -0.1427 -0.9507 0.3498 -0.0000 -0.5629 5 F :pz 0.0088 -0.1495 3.4837 -3.3306 -1.9735 -0.0000 -2.1913 6 F :dxx -0.0021 0.0075 0.0279 -0.0417 -0.2635 -0.4726 -0.8183 7 F :dyy -0.0021 0.0075 0.0279 -0.0417 -0.2635 0.4726 -0.8183 8 F :dzz 0.0014 -0.0122 0.0130 -0.1014 0.2933 0.0000 -0.5417 Orbital 8 1 F :s 2.3179 2 F :s 7.2640 3 F :s -7.6799 4 F :pz -3.6558 5 F :pz 2.5604 6 F :dxx -0.1965 7 F :dyy -0.1965 8 F :dzz 0.6610 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7693 -0.9703 -1.9087 2 F :px 0.6587 2.1362 0.3254 3 F :dxz 0.0378 -0.1645 1.5293 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7693 -0.9703 -1.9087 2 F :py 0.6587 2.1362 0.3254 3 F :dyz 0.0378 -0.1645 1.5293 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.9453 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:36:22 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -192.0627799460066001 Iter. 1: Coupled cluster CC2 energy : -192.0627264888148886 Iter. 2: Coupled cluster CC2 energy : -192.0636519908471485 Iter. 3: Coupled cluster CC2 energy : -192.0637424336909760 Iter. 4: Coupled cluster CC2 energy : -192.0637369955840938 Iter. 5: Coupled cluster CC2 energy : -192.0637370480944242 Iter. 6: Coupled cluster CC2 energy : -192.0637370747920158 Iter. 7: Coupled cluster CC2 energy : -192.0637370665923811 CC2 energy converged to within 0.10D-07 is -192.063737066592 Final 2-norm of the CC vector function: 5.40616050D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -191.7433983400 Total MP2 energy: -192.0627799460 Total CC2 energy: -192.0637370666 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1722013492 31.8972212841 2 1.3729012303 37.3585428598 3 1.5977317916 43.4764936444 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -190.891535717408630 @@ 1 2 -190.690835836299016 @@ 1 3 -190.466005275040970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2695 % Double Excitation Contribution : 0.7305 % ||T1||/||T2|| : 11.6575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.704165 | | 7 7 | 1 1 | 34 | | 0.704166 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.019509 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.019512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5124 % Double Excitation Contribution : 1.4876 % ||T1||/||T2|| : 8.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.416958 | | 6 6 | 1 1 | 32 | | 0.611075 | | 7 7 | 1 1 | 34 | | 0.611076 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.029093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7901 % Double Excitation Contribution : 4.2099 % ||T1||/||T2|| : 4.7701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.880248 | | 6 6 | 1 1 | 32 | | 0.271646 | | 7 7 | 1 1 | 34 | | 0.271646 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.064903 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.064903 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.083891 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.083894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041036 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0621920263 28.9037153322 2 1.1194248848 30.4611006339 3 1.4790242851 40.2462980766 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.001545040298311 @@ 1 2 -190.944312181814553 @@ 1 3 -190.584712781532716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8043 % Double Excitation Contribution (+/-): 0.0812 % / 0.1145 % ||T1||/||T2|| : 22.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.692690 | | 7 7 | 1 1 | 34 | | 0.692690 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.002302 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.002354 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.002302 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.002354 | | 5 2 5 2 | 1 1 2 1 | 26 16 | (+) 341 | 0.001794 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | 0.005974 | | 6 2 6 2 | 2 1 1 1 | 33 16 | (-) 544 | 0.002740 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002266 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | 0.001996 | | 7 2 7 2 | 2 1 1 1 | 35 16 | (+) 611 | -0.001783 | | 7 2 7 2 | 2 1 1 1 | 35 16 | (-) 611 | 0.002275 | | 5 3 5 3 | 1 1 2 1 | 26 18 | (+) 343 | 0.001794 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | 0.001996 | | 6 3 6 3 | 2 1 1 1 | 33 18 | (+) 546 | -0.001783 | | 6 3 6 3 | 2 1 1 1 | 33 18 | (-) 546 | 0.002275 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | 0.005974 | | 7 3 7 3 | 2 1 1 1 | 35 18 | (-) 613 | 0.002740 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002266 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004300 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.002005 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004300 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.002005 | | 6 6 6 6 | 2 1 1 1 | 33 32 | (-) 560 | -0.002635 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.005553 | | 7 6 7 6 | 2 1 1 1 | 35 32 | (+) 627 | 0.003135 | | 7 6 7 6 | 2 1 1 1 | 35 32 | (-) 627 | -0.002531 | | 7 6 7 6 | 1 2 1 1 | 34 33 | (+) 594 | 0.003135 | | 7 6 7 6 | 1 2 1 1 | 34 33 | (-) 594 | 0.002531 | | 7 6 7 6 | 2 2 1 1 | 35 33 | (+) 628 | 0.002206 | | 7 7 7 7 | 2 1 1 1 | 35 34 | (-) 629 | -0.002635 | | 6 2 5 1 | 1 1 2 3 | 15 5 | (-) 740 | 0.002047 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003468 | | 5 2 6 1 | 3 2 1 2 | 19 4 | (+) 805 | 0.001940 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003494 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | 0.002769 | | 5 2 6 1 | 3 2 1 3 | 19 6 | (+) 807 | -0.002122 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003710 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (+) 744 | 0.002592 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.003537 | | 6 1 5 2 | 1 4 2 1 | 15 10 | (+) 745 | -0.001855 | | 5 1 6 2 | 3 3 1 1 | 19 9 | (-) 810 | 0.002181 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (+) 747 | 0.002592 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.003537 | | 5 4 6 3 | 3 1 1 1 | 19 12 | (-) 813 | 0.002181 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.001909 | | 5 6 6 5 | 3 1 1 2 | 19 15 | (-) 816 | -0.003329 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004495 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004495 | | 8 5 7 6 | 1 4 1 1 | 23 20 | (+) 903 | -0.003272 | | 7 3 5 1 | 1 1 2 3 | 15 5 | (-) 1016 | 0.002047 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003468 | | 5 3 7 1 | 3 2 1 2 | 20 4 | (+) 1100 | 0.001940 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003494 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | 0.002769 | | 5 3 7 1 | 3 2 1 3 | 20 6 | (+) 1102 | -0.002122 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (+) 1018 | 0.002592 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.003537 | | 5 4 7 2 | 3 1 1 1 | 20 7 | (-) 1103 | 0.002181 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003710 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (+) 1021 | -0.002592 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.003537 | | 7 1 5 3 | 1 4 2 1 | 15 11 | (+) 1022 | -0.001855 | | 5 1 7 3 | 3 3 1 1 | 20 10 | (-) 1106 | -0.002181 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004495 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.001909 | | 5 7 7 5 | 3 1 1 2 | 20 15 | (-) 1111 | -0.003329 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004495 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.003669 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002152 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.003669 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002152 | | 6 5 2 1 | 1 3 1 2 | 19 9 | (+) 1453 | -0.001929 | | 6 5 2 1 | 1 3 1 2 | 19 9 | (-) 1453 | 0.003099 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.002694 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.002481 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.002855 | | 6 5 2 1 | 1 3 1 3 | 19 15 | (+) 1459 | 0.002365 | | 7 5 3 1 | 1 3 1 2 | 21 9 | (+) 1492 | -0.001929 | | 7 5 3 1 | 1 3 1 2 | 21 9 | (-) 1492 | 0.003099 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.002694 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.002481 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.002855 | | 7 5 3 1 | 1 3 1 3 | 21 15 | (+) 1498 | 0.002365 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.001778 | | 2 5 6 1 | 1 3 1 2 | 33 9 | (-) 1810 | 0.001967 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.003298 | | 2 5 6 1 | 2 2 1 3 | 34 14 | (-) 1848 | 0.001808 | | 3 5 7 1 | 1 3 1 2 | 35 9 | (-) 1877 | 0.001967 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.003298 | | 3 5 7 1 | 2 2 1 3 | 36 14 | (-) 1917 | 0.001808 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008466 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004296 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | 0.004881 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.007762 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | 0.004114 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.006445 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004296 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | 0.004114 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.006445 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | 0.004881 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.007762 | | 2 1 6 5 | 1 1 1 2 | 33 28 | (+) 1829 | -0.001773 | | 2 1 6 5 | 1 2 1 2 | 33 29 | (+) 1830 | -0.004005 | | 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | 0.003255 | | 2 1 6 5 | 2 2 1 2 | 34 29 | (-) 1863 | 0.002740 | | 3 1 7 5 | 1 1 1 2 | 35 28 | (+) 1896 | -0.001773 | | 3 1 7 5 | 1 2 1 2 | 35 29 | (+) 1897 | -0.004005 | | 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | 0.003255 | | 3 1 7 5 | 2 2 1 2 | 36 29 | (-) 1932 | 0.002740 | | 2 2 6 6 | 2 1 1 1 | 34 33 | (-) 1867 | 0.004038 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.007517 | | 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | 0.003606 | | 3 2 7 6 | 2 1 1 1 | 36 33 | (-) 1936 | 0.003641 | | 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | 0.003606 | | 3 2 7 6 | 1 2 1 1 | 35 34 | (-) 1902 | -0.003641 | | 3 2 7 6 | 2 2 1 1 | 36 34 | (+) 1937 | 0.004105 | | 3 3 7 7 | 2 1 1 1 | 36 35 | (-) 1938 | 0.004038 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002933 | | 1 6 6 1 | 3 1 1 3 | 20 5 | (-) 2134 | 0.003138 | | 4 6 7 1 | 1 1 1 3 | 23 5 | (-) 2197 | 0.003138 | | 4 1 7 6 | 1 3 1 1 | 23 20 | (+) 2212 | 0.002717 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002933 | | 4 7 6 1 | 1 1 1 3 | 18 5 | (-) 2373 | 0.003138 | | 1 7 7 1 | 3 1 1 3 | 21 5 | (-) 2430 | -0.003138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199804 Printed all double excitations greater than 0.001770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7540 % Double Excitation Contribution (+/-): 0.0759 % / 0.1701 % ||T1||/||T2|| : 20.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.704993 | | 7 7 | 1 1 | 34 | | -0.704993 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.010238 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.011553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.009920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1772 % Double Excitation Contribution (+/-): 0.2375 % / 0.5853 % ||T1||/||T2|| : 10.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.285818 | | 5 5 | 1 2 | 26 | | -0.932064 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | 0.021524 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.031156 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | 0.021524 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.031156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685790313 12.7506840521 2 1.6563581654 45.0717984285 3 2.0313561995 55.2760140129 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.595158035340148 @@ 2 2 -190.407378901175406 @@ 2 3 -190.032380867054400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1529 % Double Excitation Contribution : 1.8471 % ||T1||/||T2|| : 7.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989996 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040436 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.065394 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056624 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.029593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7428 % Double Excitation Contribution : 2.2572 % ||T1||/||T2|| : 6.5804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983425 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.053815 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.047218 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.052056 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033656 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.036635 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0530 % Double Excitation Contribution : 99.9470 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | -0.022328 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.603124 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.776276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.004606 Printed all double excitations greater than 0.199947 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4361825008 11.8691296145 2 1.6197538108 44.0757432720 3 2.0313549179 55.2759791367 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.627554565808964 @@ 2 2 -190.443983255764778 @@ 2 3 -190.032382148732097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4166 % Double Excitation Contribution (+/-): 0.1873 % / 0.3961 % ||T1||/||T2|| : 13.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.995225 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.029347 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025012 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.027854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1706 % / 0.4931 % ||T1||/||T2|| : 12.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986590 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.017516 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.027748 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.019781 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.025652 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016572 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | 0.017775 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1829 % Double Excitation Contribution (+/-): 16.3237 % / 83.4934 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.040025 | | 6 5 | 1 2 | 15 | | 0.010072 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.406623 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.404023 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.356861 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.734757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.008553 Printed all double excitations greater than 0.199817 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685787670 12.7506768609 2 1.6563580291 45.0717947204 3 2.0314479099 55.2785095793 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.595158299613445 @@ 3 2 -190.407379037446248 @@ 3 3 -190.032289156673357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1529 % Double Excitation Contribution : 1.8471 % ||T1||/||T2|| : 7.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989996 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056624 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.065395 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040433 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.029593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7427 % Double Excitation Contribution : 2.2573 % ||T1||/||T2|| : 6.5804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983427 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.052056 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.047219 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.053816 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033531 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.036635 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197730 Printed all double excitations greater than 0.030048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0009 % Double Excitation Contribution : 99.9991 % ||T1||/||T2|| : 0.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.002174 | +-----------------------------------------------------------------------------+ | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.999988 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4361824963 11.8691294930 2 1.6197537258 44.0757409573 3 2.0313544199 55.2759655858 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.627554570273276 @@ 3 2 -190.443983340826378 @@ 3 3 -190.032382646718332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4166 % Double Excitation Contribution (+/-): 0.1873 % / 0.3961 % ||T1||/||T2|| : 13.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.995225 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.027854 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.029347 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1706 % / 0.4931 % ||T1||/||T2|| : 12.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.986590 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | 0.019781 | | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | -0.025652 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.017516 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | -0.027748 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | 0.016512 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017775 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | 0.016572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1841 % Double Excitation Contribution (+/-): 14.0757 % / 85.7403 % ||T1||/||T2|| : 0.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.040132 | | 7 5 | 1 2 | 15 | | 0.010204 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.332739 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.412077 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.375172 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.758958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.008581 Printed all double excitations greater than 0.199816 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1585411883 31.5255093981 2 1.1722015900 31.8972278358 3 1.7645966451 48.0171172842 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -190.905195878285667 @@ 4 2 -190.891535476637301 @@ 4 3 -190.299140421537118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2085 % Double Excitation Contribution : 0.7915 % ||T1||/||T2|| : 11.1957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703666 | | 7 6 | 1 1 | 10 | | -0.703666 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | -0.005062 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.007896 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006576 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004489 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008367 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008367 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005251 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005251 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.004668 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.004668 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.005062 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.007896 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008367 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008367 | | 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | -0.004806 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010302 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010302 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006576 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004489 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005251 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005251 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.004668 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.004668 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010302 | | 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004806 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010302 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006793 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004392 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006793 | | 5 5 7 6 | 1 1 1 1 | 18 17 | 386 | 0.003582 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.005544 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004392 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006793 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006793 | | 5 5 7 6 | 3 3 1 1 | 20 19 | 434 | 0.003582 | | 5 5 7 6 | 6 3 1 1 | 23 19 | 437 | -0.003582 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.005544 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.005544 | | 5 5 7 6 | 1 5 1 1 | 18 21 | 478 | 0.003582 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.005544 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004651 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004651 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005110 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005110 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005723 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005110 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.004866 | | 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | 0.004338 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004651 | | 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | 0.005180 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.006410 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005723 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.007238 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.007825 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005110 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004651 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.007825 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005723 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.007825 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.007825 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.004866 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005723 | | 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.005180 | | 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | -0.004338 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.007238 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.006410 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006236 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003671 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.003671 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006940 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006940 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006236 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004172 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.003671 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006940 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.003671 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006940 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004172 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006172 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.006172 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006172 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.006172 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009595 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.009257 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.005796 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.005812 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.011817 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.009257 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.006543 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.011817 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009595 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.010631 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.011817 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.005796 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006543 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.011817 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.010631 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.005812 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.004212 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007082 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.005372 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.004384 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008603 | | 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | 0.004335 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.005486 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010469 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.015626 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008328 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.005486 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.004384 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.015626 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009508 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.003934 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005515 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010469 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008603 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009508 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.015626 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.008328 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | -0.004212 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007082 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.015626 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.003934 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005515 | | 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | -0.004335 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.005372 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.005486 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.005486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.003559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0885 % Double Excitation Contribution : 0.9115 % ||T1||/||T2|| : 10.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703523 | | 7 6 | 1 1 | 10 | | 0.703523 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.023050 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.023050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.010619 | | 7 6 | 1 1 | 10 | | 0.010619 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999881 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003016 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1194248848 30.4611006339 2 1.1585647271 31.5261499221 3 1.7645936993 48.0170371270 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -190.944312181814581 @@ 4 2 -190.905172339459256 @@ 4 3 -190.299143367259404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7540 % Double Excitation Contribution (+/-): 0.0759 % / 0.1701 % ||T1||/||T2|| : 20.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.704993 | | 7 6 | 1 1 | 10 | | 0.704993 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | (-) 107 | -0.002533 | | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.003914 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004680 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003057 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002245 | | 5 2 7 1 | 2 2 1 2 | 19 4 | (+) 88 | 0.002042 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.002870 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002072 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003094 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004104 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.003941 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.003084 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004114 | | 7 1 5 2 | 1 5 2 1 | 15 11 | (+) 245 | -0.002086 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002607 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002612 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002363 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002329 | | 3 6 1 5 | 1 1 3 2 | 5 15 | (-) 327 | 0.002533 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.003914 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.003941 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003084 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004114 | | 1 6 3 5 | 3 1 1 2 | 10 15 | (+) 332 | -0.002086 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003094 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004104 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.002946 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003793 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.002801 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002231 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005074 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004680 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003057 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002245 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.002870 | | 3 5 1 6 | 2 4 2 1 | 4 20 | (+) 441 | 0.002042 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002072 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002612 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002607 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002329 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002363 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002231 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005074 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.002946 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003793 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.002801 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002168 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.003186 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003373 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002168 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003373 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.002764 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | -0.003187 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.002764 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004159 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.004962 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.004962 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004159 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002539 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.002410 | | 4 5 1 5 | 1 4 2 2 | 2 29 | (-) 895 | 0.002159 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.002317 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.002810 | | 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002610 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002921 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004732 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002264 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002849 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.003465 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.005241 | | 8 5 5 5 | 1 1 2 2 | 9 26 | (+) 863 | 0.002245 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.004884 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002539 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002317 | | 7 5 6 5 | 1 3 1 2 | 10 28 | (+) 890 | -0.002002 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.005241 | | 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002802 | | 6 5 7 5 | 1 4 1 2 | 12 29 | (+) 905 | 0.002122 | | 6 5 7 5 | 1 6 1 2 | 12 31 | (+) 931 | 0.002245 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004732 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.004884 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.002410 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.002810 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002264 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002849 | | 4 7 1 7 | 1 1 2 1 | 2 34 | (+) 960 | -0.002002 | | 3 7 2 7 | 1 2 1 1 | 4 35 | (+) 975 | 0.002122 | | 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002610 | | 8 7 5 7 | 1 1 2 1 | 9 34 | (-) 967 | 0.002159 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002802 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.003465 | | 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | -0.002921 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003103 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003401 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003103 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002082 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003401 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002082 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003055 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002807 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003055 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004710 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.004570 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002867 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.002724 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.002873 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004377 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002611 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.004570 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.001991 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003239 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.005861 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004710 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005695 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.005861 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002867 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.001991 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003239 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004377 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005695 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.002724 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.002873 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002611 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002076 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004502 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003337 | | 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002635 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002114 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004114 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.003099 | | 7 1 2 5 | 1 4 1 2 | 4 31 | (-) 1907 | -0.002113 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005115 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.004115 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003916 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002728 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002114 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.007438 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004221 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004602 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002728 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005115 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | 0.004114 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004602 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004115 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003916 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002076 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004502 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003337 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.007438 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | 0.002728 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.003099 | | 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002635 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.004221 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002728 | | 2 3 7 7 | 2 2 1 1 | 13 36 | (-) 1981 | -0.002113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199754 Printed all double excitations greater than 0.001984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7072 % Double Excitation Contribution (+/-): 0.0800 % / 0.2128 % ||T1||/||T2|| : 18.4524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.705472 | | 7 6 | 1 1 | 10 | | 0.705472 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.011333 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.011333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199707 Printed all double excitations greater than 0.010823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0872 % Double Excitation Contribution (+/-): 0.0001 % / 99.9127 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.020752 | | 7 6 | 1 1 | 10 | | 0.020752 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.999559 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005906 Printed all double excitations greater than 0.199913 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4815690082 13.1041593056 2 0.5472720610 14.8920303185 3 1.6029701593 43.6190368815 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.582168058396775 @@ 5 2 -191.516465005618301 @@ 5 3 -190.460766907304986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0205 % Double Excitation Contribution : 0.9795 % ||T1||/||T2|| : 10.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703535 | | 3 7 | 1 1 | 35 | | -0.703534 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.036626 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.036625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9050 % Double Excitation Contribution : 1.0950 % ||T1||/||T2|| : 9.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702169 | | 3 7 | 1 1 | 35 | | 0.702170 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028682 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.037718 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028682 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.037718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0560 % Double Excitation Contribution : 2.9440 % ||T1||/||T2|| : 5.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.456512 | | 5 1 | 1 3 | 13 | | -0.871262 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.059632 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.064899 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.064898 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034316 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 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 0.4132550685 11.2452424462 2 0.4529436932 12.3252248624 3 1.5266978417 41.5435615428 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.650481998074440 @@ 5 2 -191.610793373347803 @@ 5 3 -190.537039224899416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7398 % Double Excitation Contribution (+/-): 0.0843 % / 0.1759 % ||T1||/||T2|| : 19.5777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704617 | | 3 7 | 1 1 | 35 | | 0.704613 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.011382 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.011189 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.011189 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.011382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199740 Printed all double excitations greater than 0.010202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7109 % Double Excitation Contribution (+/-): 0.0785 % / 0.2106 % ||T1||/||T2|| : 18.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.705855 | | 3 7 | 1 1 | 35 | | 0.705859 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.013785 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.011417 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.013785 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.011417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2300 % Double Excitation Contribution (+/-): 0.2483 % / 0.5217 % ||T1||/||T2|| : 11.3521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.536851 | | 5 1 | 1 3 | 13 | | 0.825208 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024327 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.029214 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024326 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.029214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017550 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.822 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6200325100 16.8719428536 2 0.9593907186 26.1063494501 3 1.5556024388 42.3300956405 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.443704556542798 @@ 6 2 -191.104346348035619 @@ 6 3 -190.508134627778247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3938 % Double Excitation Contribution : 1.6062 % ||T1||/||T2|| : 7.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.990198 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036740 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.031496 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.058983 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048765 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.030695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8625 % Double Excitation Contribution : 1.1375 % ||T1||/||T2|| : 9.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.991743 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.028923 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.022210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2274 % Double Excitation Contribution : 2.7726 % ||T1||/||T2|| : 5.9218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.982759 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | -0.046380 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.048709 | | 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.047073 | | 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | -0.034246 | | 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.044510 | | 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | -0.049163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033302 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6015062890 16.3678187335 2 0.9150327112 24.8993066696 3 1.5435433692 42.0019516629 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.462230777635540 @@ 6 2 -191.148704355377504 @@ 6 3 -190.520193697432745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5216 % Double Excitation Contribution (+/-): 0.1355 % / 0.3430 % ||T1||/||T2|| : 14.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.996835 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015823 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.024987 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.020634 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024326 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.015344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6494 % Double Excitation Contribution (+/-): 0.1129 % / 0.2376 % ||T1||/||T2|| : 16.8598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.992803 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.013086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2644 % Double Excitation Contribution (+/-): 0.1271 % / 0.6084 % ||T1||/||T2|| : 11.6168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.987950 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.025315 | | 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.024052 | | 5 5 2 5 | 1 6 1 1 | 7 25 | (-) 1387 | 0.022245 | | 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | 0.023705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017153 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no.823 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6200325464 16.8719438415 2 0.9593907670 26.1063507681 3 1.5556026980 42.3301026923 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.443704520240146 @@ 7 2 -191.104346299599428 @@ 7 3 -190.508134368631517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3937 % Double Excitation Contribution : 1.6063 % ||T1||/||T2|| : 7.8267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.990198 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036739 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.031497 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.030695 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048765 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.058984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8625 % Double Excitation Contribution : 1.1375 % ||T1||/||T2|| : 9.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.991744 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.022208 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.028921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2275 % Double Excitation Contribution : 2.7725 % ||T1||/||T2|| : 5.9219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.982760 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | -0.046382 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.048708 | | 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | -0.044505 | | 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | -0.047069 | | 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | -0.034247 | | 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | -0.049155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033301 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6015062360 16.3678172922 2 0.9150326417 24.8993047793 3 1.5435441637 42.0019732845 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.462230830601129 @@ 7 2 -191.148704424842776 @@ 7 3 -190.520192902853694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5216 % Double Excitation Contribution (+/-): 0.1355 % / 0.3430 % ||T1||/||T2|| : 14.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.996835 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015823 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.020634 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.015344 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024326 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.024987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6494 % Double Excitation Contribution (+/-): 0.1129 % / 0.2376 % ||T1||/||T2|| : 16.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.992803 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.013086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199649 Printed all double excitations greater than 0.011842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2645 % Double Excitation Contribution (+/-): 0.1271 % / 0.6084 % ||T1||/||T2|| : 11.6169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | -0.987949 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025317 | | 7 5 1 5 | 1 6 3 1 | 5 25 | (-) 1684 | -0.022246 | | 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | -0.024054 | | 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.023701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017153 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4815690014 13.1041591198 2 0.4851899122 13.2026891153 3 1.9600421294 53.3354594508 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.582168065225119 @@ 8 2 -191.578547154405271 @@ 8 3 -190.103694937192301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0205 % Double Excitation Contribution : 0.9795 % ||T1||/||T2|| : 10.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703532 | | 3 6 | 1 1 | 10 | | 0.703538 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028904 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026992 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.026992 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.028904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0599 % Double Excitation Contribution : 0.9401 % ||T1||/||T2|| : 10.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.703652 | | 3 6 | 1 1 | 10 | | 0.703659 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028952 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.024549 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.024549 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution : 99.9996 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.000740 | | 2 7 | 2 1 | 13 | | -0.001261 | | 3 6 | 1 1 | 10 | | -0.000740 | | 3 6 | 2 1 | 11 | | 0.001263 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707157 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707053 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4529436350 12.3252232786 2 0.4866695150 13.2429511556 3 1.9600425731 53.3354715238 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.610793431549979 @@ 8 2 -191.577067551603761 @@ 8 3 -190.103694493518447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7109 % Double Excitation Contribution (+/-): 0.0785 % / 0.2106 % ||T1||/||T2|| : 18.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705857 | | 3 6 | 1 1 | 10 | | 0.705857 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.013074 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.012128 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012128 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6865 % Double Excitation Contribution (+/-): 0.0823 % / 0.2312 % ||T1||/||T2|| : 17.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705879 | | 3 6 | 1 1 | 10 | | 0.705879 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.013282 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013569 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.013569 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 99.9996 % / 0.0000 % ||T1||/||T2|| : 0.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.000698 | | 2 7 | 2 1 | 13 | | -0.001190 | | 3 6 | 1 1 | 10 | | -0.000698 | | 3 6 | 2 1 | 11 | | 0.001190 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.999998 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000390 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -192.0637370665923811 Iter. 1: Coupled cluster CCSD energy : -192.0651535856785870 Iter. 2: Coupled cluster CCSD energy : -192.0687682752662795 Iter. 3: Coupled cluster CCSD energy : -192.0685552950496060 Iter. 4: Coupled cluster CCSD energy : -192.0685298278334301 Iter. 5: Coupled cluster CCSD energy : -192.0685209914186089 Iter. 6: Coupled cluster CCSD energy : -192.0685190521689947 Iter. 7: Coupled cluster CCSD energy : -192.0685190886099178 Iter. 8: Coupled cluster CCSD energy : -192.0685190652354493 Iter. 9: Coupled cluster CCSD energy : -192.0685190684331758 CCSD energy converged to within 0.10D-07 is -192.068519068433 Final 2-norm of the CC vector function: 1.84624825D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0637370666 Total CCSD energy: -192.0685190684 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0241058807 27.8673385926 2 1.1043033024 30.0496214467 3 1.1821695262 32.1684691794 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.044413187689031 @@ 1 2 -190.964215766005253 @@ 1 3 -190.886349542208450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2980 % Double Excitation Contribution : 99.7020 % ||T1||/||T2|| : 0.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.013404 | | 6 6 | 1 1 | 32 | | -0.036863 | | 7 7 | 1 1 | 34 | | -0.036863 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.402541 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.402541 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.796641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.010917 Printed all double excitations greater than 0.199702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0919 % Double Excitation Contribution : 72.9081 % ||T1||/||T2|| : 0.6096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.367717 | | 7 7 | 1 1 | 34 | | -0.367717 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.592805 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.592805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.104100 Printed all double excitations greater than 0.170772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.0264 % Double Excitation Contribution : 47.9736 % ||T1||/||T2|| : 1.0414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.509786 | | 7 7 | 1 1 | 34 | | 0.509783 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.408600 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.408568 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.178805 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.178810 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.152995 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.152969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.144259 Printed all double excitations greater than 0.138526 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0449552416 28.4346785620 2 1.0542257161 28.6869410047 3 1.0933064553 29.7503820146 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.023563826809919 @@ 1 2 -191.014293352338086 @@ 1 3 -190.975212613127212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8605 % Double Excitation Contribution (+/-): 0.0033 % / 98.1362 % ||T1||/||T2|| : 0.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.096424 | | 7 7 | 1 1 | 34 | | 0.096424 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.985048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.027280 Printed all double excitations greater than 0.198131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3482 % Double Excitation Contribution (+/-): 4.5136 % / 0.1382 % ||T1||/||T2|| : 4.5274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.677260 | | 7 7 | 1 1 | 34 | | 0.677260 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.210504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4273 % Double Excitation Contribution (+/-): 65.4181 % / 0.1546 % ||T1||/||T2|| : 0.7246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.406156 | | 7 7 | 1 1 | 34 | | 0.406156 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.805572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.117350 Printed all double excitations greater than 0.161954 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4690042274 12.7622542267 2 1.2213181001 33.2337560654 3 1.2658431513 34.4453443401 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.599514841075518 @@ 2 2 -190.847200968295510 @@ 2 3 -190.802675917115067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6919 % Double Excitation Contribution : 2.3081 % ||T1||/||T2|| : 6.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987621 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.045982 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071947 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054807 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.049693 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.039099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0584 % Double Excitation Contribution : 99.9416 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.022821 | | 5 6 | 2 1 | 18 | | -0.005916 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.701112 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.678292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.004835 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.492225 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.492231 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.492231 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | -0.492228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4368097706 11.8861984936 2 1.1956463262 32.5351915607 3 1.2151537210 33.0660147776 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.631709297866024 @@ 2 2 -190.872872742259631 @@ 2 3 -190.853365347384482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3596 % Double Excitation Contribution (+/-): 0.1675 % / 0.4729 % ||T1||/||T2|| : 12.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994881 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.031132 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022171 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028176 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.020253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution (+/-): 24.3744 % / 75.6124 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.008310 | | 1 2 | 2 1 | 8 | | -0.002348 | | 2 1 | 1 3 | 5 | | 0.004183 | | 5 6 | 2 1 | 18 | | -0.005412 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.608697 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.489252 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.597229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.002303 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution (+/-): 34.2679 % / 65.6878 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.019635 | | 5 6 | 2 1 | 18 | | 0.007228 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.577507 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.572679 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.556047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004208 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4690046062 12.7622645363 2 1.2213182303 33.2337596069 3 1.2658431627 34.4453446502 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.599514462207026 @@ 3 2 -190.847200838149405 @@ 3 3 -190.802675905716995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6919 % Double Excitation Contribution : 2.3081 % ||T1||/||T2|| : 6.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987622 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054806 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071946 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.045983 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.039099 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.049693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0584 % Double Excitation Contribution : 99.9416 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.022822 | | 5 7 | 2 1 | 19 | | -0.005910 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.701114 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.678289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.004835 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.492230 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.492221 | | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.492228 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.492226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4368097700 11.8861984770 2 1.1956463420 32.5351919925 3 1.2151537044 33.0660143241 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.631709298475101 @@ 3 2 -190.872872726392302 @@ 3 3 -190.853365364051797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3596 % Double Excitation Contribution (+/-): 0.1675 % / 0.4729 % ||T1||/||T2|| : 12.4560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994881 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028176 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.031131 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022171 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.020253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution (+/-): 24.3745 % / 75.6123 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.008313 | | 1 3 | 2 1 | 9 | | 0.002350 | | 3 1 | 1 3 | 5 | | -0.004184 | | 5 7 | 2 1 | 19 | | 0.005415 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.608698 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.489253 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.597226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.002304 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution (+/-): 34.2680 % / 65.6877 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.019634 | | 5 7 | 2 1 | 19 | | 0.007223 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.572673 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.577509 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.556051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.004208 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1043032902 30.0496211150 2 1.1231416605 30.5622392457 3 1.1778538774 32.0510344021 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -190.964215778193960 @@ 4 2 -190.945377407945784 @@ 4 3 -190.890665190995804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8241 % Double Excitation Contribution : 84.1759 % ||T1||/||T2|| : 0.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.281030 | | 7 6 | 1 1 | 10 | | -0.281030 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.442264 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.463844 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.442264 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.463844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.079559 Printed all double excitations greater than 0.183495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.2502 % Double Excitation Contribution : 67.7498 % ||T1||/||T2|| : 0.6899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.401070 | | 7 6 | 1 1 | 10 | | 0.401070 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.408496 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.408496 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.408496 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.408496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.113578 Printed all double excitations greater than 0.164621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7315 % Double Excitation Contribution : 43.2685 % ||T1||/||T2|| : 1.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.532168 | | 7 6 | 1 1 | 10 | | -0.532168 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.324678 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.324678 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.324678 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.324678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.150641 Printed all double excitations greater than 0.131558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0449552690 28.4346793080 2 1.0901476393 29.6644262580 3 1.0984329740 29.8898816844 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.023563799396584 @@ 4 2 -190.978371429154350 @@ 4 3 -190.970086094433157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8604 % Double Excitation Contribution (+/-): 0.0033 % / 98.1363 % ||T1||/||T2|| : 0.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.096423 | | 7 6 | 1 1 | 10 | | -0.096423 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.508866 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.476182 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.508866 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.476182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.027279 Printed all double excitations greater than 0.198131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3182 % Double Excitation Contribution (+/-): 0.0135 % / 89.6683 % ||T1||/||T2|| : 0.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.227105 | | 7 6 | 1 1 | 10 | | -0.227105 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.459440 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475667 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.459440 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.475667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.064244 Printed all double excitations greater than 0.189401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2866 % Double Excitation Contribution (+/-): 0.1425 % / 22.5709 % ||T1||/||T2|| : 1.8446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.620406 | | 7 6 | 1 1 | 10 | | 0.620406 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.248925 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.222677 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.248925 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.222677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.175826 Printed all double excitations greater than 0.095317 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4796581964 13.0521634716 2 0.5435740266 14.7914016851 3 1.4847255596 40.4014376483 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.588860872037117 @@ 5 2 -191.524945041805722 @@ 5 3 -190.583793508844451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution : 1.3429 % ||T1||/||T2|| : 8.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702235 | | 3 7 | 1 1 | 35 | | -0.702235 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.049292 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.049292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5610 % Double Excitation Contribution : 1.4390 % ||T1||/||T2|| : 8.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700930 | | 3 7 | 1 1 | 35 | | 0.700930 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.030768 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.048046 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.030768 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.048046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3995 % Double Excitation Contribution : 99.6005 % ||T1||/||T2|| : 0.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | -0.056976 | | 1 5 | 2 2 | 29 | | -0.020436 | | 5 1 | 1 3 | 13 | | 0.017571 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.572358 | | 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.397015 | | 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | 0.573337 | | 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.397663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.012640 Printed all double excitations greater than 0.199600 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107586225 11.1773106947 2 0.4513767380 12.2825858408 3 1.2598154714 34.2813228255 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.657760445923344 @@ 5 2 -191.617142330446711 @@ 5 3 -190.808703597050339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7034 % Double Excitation Contribution (+/-): 0.0851 % / 0.2115 % ||T1||/||T2|| : 18.3353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704479 | | 3 7 | 1 1 | 35 | | 0.704479 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.012329 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012831 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012831 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.012329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199703 Printed all double excitations greater than 0.010892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6635 % Double Excitation Contribution (+/-): 0.0682 % / 0.2682 % ||T1||/||T2|| : 17.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.705681 | | 3 7 | 1 1 | 35 | | 0.705681 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.016912 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.012934 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.016912 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9879 % Double Excitation Contribution (+/-): 0.0458 % / 98.9662 % ||T1||/||T2|| : 0.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.097046 | | 5 1 | 1 3 | 13 | | -0.020521 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.697408 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.697276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.019879 Printed all double excitations greater than 0.199010 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6156689026 16.7532030552 2 0.9557212405 26.0064978735 3 1.0826994817 29.4617515812 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.452850165818631 @@ 6 2 -191.112797827908366 @@ 6 3 -190.985819586704906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3936 % Double Excitation Contribution : 2.6064 % ||T1||/||T2|| : 6.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.985263 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.032291 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.073712 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.057675 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070365 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.049791 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.033975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8468 % Double Excitation Contribution : 3.1532 % ||T1||/||T2|| : 5.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.982068 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.110319 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | 0.061038 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.048046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3508 % Double Excitation Contribution : 98.6492 % ||T1||/||T2|| : 0.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.049670 | | 1 6 | 2 1 | 19 | | -0.104054 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.719369 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.645554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.023245 Printed all double excitations greater than 0.198645 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5981735986 16.2771316165 2 0.9126638039 24.8348454236 3 1.0522674815 28.6336547302 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.470345469805210 @@ 6 2 -191.155855264489873 @@ 6 3 -191.016251586953786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3242 % Double Excitation Contribution (+/-): 0.1520 % / 0.5238 % ||T1||/||T2|| : 12.1232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995821 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025445 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.031631 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027019 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017705 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025916 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.018726 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4581 % Double Excitation Contribution (+/-): 0.1282 % / 0.4137 % ||T1||/||T2|| : 13.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.991916 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.028202 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.016302 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.015162 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.015007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2842 % Double Excitation Contribution (+/-): 13.9710 % / 85.7448 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.046654 | | 2 5 | 1 2 | 16 | | 0.022398 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.560531 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.370037 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | 0.715700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.010662 Printed all double excitations greater than 0.199716 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6156689026 16.7532030544 2 0.9557212405 26.0064978741 3 1.0826994816 29.4617515775 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.452850165846684 @@ 7 2 -191.112797827888556 @@ 7 3 -190.985819586843832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3936 % Double Excitation Contribution : 2.6064 % ||T1||/||T2|| : 6.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.985263 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.073712 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.032291 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.057675 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.033975 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.049791 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8468 % Double Excitation Contribution : 3.1532 % ||T1||/||T2|| : 5.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.982068 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.110318 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | 0.061039 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.048046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3508 % Double Excitation Contribution : 98.6492 % ||T1||/||T2|| : 0.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.049670 | | 1 7 | 2 1 | 20 | | -0.104054 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.719347 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.645577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.023245 Printed all double excitations greater than 0.198645 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5981735986 16.2771316164 2 0.9126638038 24.8348454197 3 1.0522674816 28.6336547346 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.470345469811406 @@ 7 2 -191.155855264632891 @@ 7 3 -191.016251586790077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3242 % Double Excitation Contribution (+/-): 0.1520 % / 0.5238 % ||T1||/||T2|| : 12.1232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995821 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025445 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023670 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.031631 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017705 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.018726 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025916 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4581 % Double Excitation Contribution (+/-): 0.1282 % / 0.4137 % ||T1||/||T2|| : 13.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.991916 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.015162 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.028202 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.016302 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.015007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2842 % Double Excitation Contribution (+/-): 13.9710 % / 85.7448 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.046654 | | 3 5 | 1 2 | 16 | | 0.022398 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | 0.560558 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.370037 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | 0.715674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.010662 Printed all double excitations greater than 0.199716 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4796581956 13.0521634508 2 0.4830818348 13.1453254108 3 1.2552245684 34.1563980019 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.588860872801234 @@ 8 2 -191.585437233660798 @@ 8 3 -190.813294499983215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6571 % Double Excitation Contribution : 1.3429 % ||T1||/||T2|| : 8.5711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.702235 | | 3 6 | 1 1 | 10 | | 0.702235 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037161 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.031076 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.031076 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7334 % Double Excitation Contribution : 1.2666 % ||T1||/||T2|| : 8.8291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702488 | | 3 6 | 1 1 | 10 | | 0.702488 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037103 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027747 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027747 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0007 % Double Excitation Contribution : 99.9993 % ||T1||/||T2|| : 0.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.001468 | | 2 7 | 2 1 | 13 | | -0.001066 | | 3 6 | 1 1 | 10 | | -0.001468 | | 3 6 | 2 1 | 11 | | 0.001066 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704161 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4513767381 12.2825858449 2 0.4848606662 13.1937298760 3 1.2206560080 33.2157396230 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.617142330297213 @@ 8 2 -191.583658402243742 @@ 8 3 -190.847863060393564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6635 % Double Excitation Contribution (+/-): 0.0682 % / 0.2682 % ||T1||/||T2|| : 17.2108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705681 | | 3 6 | 1 1 | 10 | | 0.705681 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015583 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014262 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014262 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199663 Printed all double excitations greater than 0.011601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6291 % Double Excitation Contribution (+/-): 0.0721 % / 0.2989 % ||T1||/||T2|| : 16.3884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705667 | | 3 6 | 1 1 | 10 | | 0.705667 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015588 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.015851 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.015851 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0022 % Double Excitation Contribution (+/-): 99.2321 % / 0.7658 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.003060 | | 2 7 | 2 1 | 13 | | -0.001175 | | 3 6 | 1 1 | 10 | | -0.003060 | | 3 6 | 2 1 | 11 | | 0.001175 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.991785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.000928 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -192.0685190684331758 Iter. 1: Coupled cluster CC3 energy : -192.0718500282946763 Iter. 2: Coupled cluster CC3 energy : -192.0717847519401289 Iter. 3: Coupled cluster CC3 energy : -192.0718653016755297 Iter. 4: Coupled cluster CC3 energy : -192.0718692980480569 Iter. 5: Coupled cluster CC3 energy : -192.0718680045002884 Iter. 6: Coupled cluster CC3 energy : -192.0718681623907571 Iter. 7: Coupled cluster CC3 energy : -192.0718681196639182 Iter. 8: Coupled cluster CC3 energy : -192.0718681226816784 CC3 energy converged to within 0.10D-07 is -192.071868122682 Final 2-norm of the CC vector function: 2.81772578D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0685190684 Total CC3 energy: -192.0718681227 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.182170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9219707358 25.0880999219 2 1.0120173969 27.5383942138 3 1.0180715004 27.7031347505 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.149897386892548 @@ 1 2 -191.059850725797247 @@ 1 3 -191.053796622285461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1234 % Double Excitation Contribution : 99.8766 % ||T1||/||T2|| : 0.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.009369 | | 6 6 | 1 1 | 32 | | -0.023474 | | 7 7 | 1 1 | 34 | | -0.023474 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.382564 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.382564 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.822932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.007025 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1631 % Double Excitation Contribution : 96.8369 % ||T1||/||T2|| : 0.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.125599 | | 7 7 | 1 1 | 34 | | -0.125599 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.443599 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.443587 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.492704 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.492703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.035570 Printed all double excitations greater than 0.196811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5194 % Double Excitation Contribution : 94.4806 % ||T1||/||T2|| : 0.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.165915 | | 7 7 | 1 1 | 34 | | -0.165915 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442441 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.442427 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.478260 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.478261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.046987 Printed all double excitations greater than 0.194402 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.018072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925420 25.181968 2 1.016561 27.662024 3 1.023805 27.859141 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925309 25.178933 2 1.016427 27.658375 3 1.023598 27.853528 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925313 25.179040 2 1.016431 27.658502 3 1.023605 27.853722 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -191.048262629099582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1276 % Double Excitation Contribution : 99.8724 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.009425 | | 6 6 | 1 1 | 32 | | -0.023899 | | 7 7 | 1 1 | 34 | | -0.023899 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.383426 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.383426 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.821919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007143 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5839 % Double Excitation Contribution : 94.4161 % ||T1||/||T2|| : 0.2432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.166881 | | 7 7 | 1 1 | 34 | | -0.166881 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.295637 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.295631 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.597664 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.597663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.047261 Printed all double excitations greater than 0.194336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2827 % Double Excitation Contribution : 96.7173 % ||T1||/||T2|| : 0.1842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.127955 | | 7 7 | 1 1 | 34 | | -0.127955 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.556375 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.556369 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.327049 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.327049 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.225060 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.225057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.036236 Printed all double excitations greater than 0.196690 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925451 25.182808 2 1.016601 27.663107 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925448 25.182720 2 1.016597 27.663006 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -191.055271333838562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1276 % Double Excitation Contribution : 99.8724 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.009422 | | 6 6 | 1 1 | 32 | | -0.023899 | | 7 7 | 1 1 | 34 | | -0.023899 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.383428 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.383428 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.821914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.007143 Printed all double excitations greater than 0.199872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6626 % Double Excitation Contribution : 94.3374 % ||T1||/||T2|| : 0.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.168052 | | 7 7 | 1 1 | 34 | | -0.168052 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.290215 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.290232 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.600397 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.600400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.047592 Printed all double excitations greater than 0.194255 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.925448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.927244 25.231589 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.927244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.927211 25.230697 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -191.144657053275722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1299 % Double Excitation Contribution : 99.8701 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.009455 | | 6 6 | 1 1 | 32 | | -0.024131 | | 7 7 | 1 1 | 34 | | -0.024131 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.383883 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.383883 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.821373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.007208 Printed all double excitations greater than 0.199870 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.093306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9409489812 25.6045242501 2 0.9702798155 26.4026568504 3 1.0058373917 27.3702277179 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.130919141455365 @@ 1 2 -191.101588307192714 @@ 1 3 -191.066030730994669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3587 % Double Excitation Contribution (+/-): 0.0023 % / 99.6390 % ||T1||/||T2|| : 0.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.042270 | | 7 7 | 1 1 | 34 | | 0.042270 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.011978 Printed all double excitations greater than 0.199641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1435 % Double Excitation Contribution (+/-): 90.6861 % / 0.1704 % ||T1||/||T2|| : 0.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.210505 | | 7 7 | 1 1 | 34 | | -0.210505 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.950413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.060477 Printed all double excitations greater than 0.190637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2153 % Double Excitation Contribution (+/-): 0.1967 % / 87.5880 % ||T1||/||T2|| : 0.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.246570 | | 7 7 | 1 1 | 34 | | 0.246570 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.933050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.069901 Printed all double excitations greater than 0.187387 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= 1.005837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942780 25.654348 2 0.972385 26.459943 3 1.007781 27.423127 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= 1.007781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942740 25.653266 2 0.972342 26.458776 3 1.007742 27.422064 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -191.064125781377271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3627 % Double Excitation Contribution (+/-): 0.0023 % / 99.6350 % ||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 | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.042507 | | 7 7 | 1 1 | 34 | | 0.042507 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.012045 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4881 % Double Excitation Contribution (+/-): 90.3410 % / 0.1709 % ||T1||/||T2|| : 0.3238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.214422 | | 7 7 | 1 1 | 34 | | -0.214422 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.948589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.061606 Printed all double excitations greater than 0.190275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5210 % Double Excitation Contribution (+/-): 0.1972 % / 87.2818 % ||T1||/||T2|| : 0.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.249637 | | 7 7 | 1 1 | 34 | | 0.249637 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.931402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.070770 Printed all double excitations greater than 0.187060 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= 0.972342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943460 25.672840 2 0.973165 26.481171 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= 0.973165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943443 25.672389 2 0.973147 26.480687 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -191.098720770028535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3630 % Double Excitation Contribution (+/-): 0.0023 % / 99.6347 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.042526 | | 7 7 | 1 1 | 34 | | 0.042526 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.012050 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6204 % Double Excitation Contribution (+/-): 90.2085 % / 0.1711 % ||T1||/||T2|| : 0.3263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.215905 | | 7 7 | 1 1 | 34 | | -0.215905 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.947888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.062034 Printed all double excitations greater than 0.190136 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.944037 25.688556 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.944037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.944025 25.688235 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -191.127842828876197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3636 % Double Excitation Contribution (+/-): 0.0023 % / 99.6341 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.042561 | | 7 7 | 1 1 | 34 | | 0.042561 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.012060 Printed all double excitations greater than 0.199636 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.265843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4727905648 12.8652857085 2 1.0986745009 29.8964539654 3 1.1437699813 31.1235644097 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.599077557924545 @@ 2 2 -190.973193621790415 @@ 2 3 -190.928098141355605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2686 % Double Excitation Contribution : 2.7314 % ||T1||/||T2|| : 5.9675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985449 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049973 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.077009 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059426 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059634 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.048221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0488 % Double Excitation Contribution : 99.9512 % ||T1||/||T2|| : 0.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.020867 | | 5 6 | 2 1 | 18 | | -0.005631 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.654926 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.727936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004416 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.493149 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.493149 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.493149 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | -0.493149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.143770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472638 12.861141 2 1.102114 29.990052 3 1.147040 31.212537 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= 1.147040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472643 12.861270 2 1.102030 29.987763 3 1.146955 31.210231 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -190.924913201206408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2832 % Double Excitation Contribution : 2.7168 % ||T1||/||T2|| : 5.9839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985524 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049843 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076873 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059286 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059265 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.047863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0494 % Double Excitation Contribution : 99.9506 % ||T1||/||T2|| : 0.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.021017 | | 5 6 | 2 1 | 18 | | -0.005629 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.656696 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.726163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004445 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.493121 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.493121 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.493121 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | -0.493121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.102030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472591 12.859850 2 1.103234 30.020513 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472593 12.859896 2 1.103203 30.019690 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -190.968664780457715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2879 % Double Excitation Contribution : 2.7121 % ||T1||/||T2|| : 5.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985548 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049803 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076834 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059246 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059142 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.047754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0496 % Double Excitation Contribution : 99.9504 % ||T1||/||T2|| : 0.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.021057 | | 5 6 | 2 1 | 18 | | -0.005630 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.657293 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.725578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004453 Printed all double excitations greater than 0.199950 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471986 12.843381 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471985 12.843365 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 -191.599883125508768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3472 % Double Excitation Contribution : 2.6528 % ||T1||/||T2|| : 6.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985851 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049260 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076235 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058664 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.057688 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.046315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032575 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.215154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4411123475 12.0032775687 2 1.0774081609 29.3177674164 3 1.0889748959 29.6325142867 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -191.630755775140244 @@ 2 2 -190.994459961811486 @@ 2 3 -190.982893226804379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.1978 % / 0.5559 % ||T1||/||T2|| : 11.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994269 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033484 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024168 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030472 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.019115 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.018614 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.024717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution (+/-): 38.2655 % / 61.7260 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.007550 | | 2 1 | 1 3 | 5 | | 0.002796 | | 5 6 | 1 1 | 17 | | 0.002315 | | 5 6 | 2 1 | 18 | | -0.002833 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.561730 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.614597 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.509828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.001836 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0549 % Double Excitation Contribution (+/-): 25.9771 % / 73.9680 % ||T1||/||T2|| : 0.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.022263 | | 5 6 | 2 1 | 18 | | 0.006786 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.504568 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.539267 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.648494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004687 Printed all double excitations greater than 0.199945 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= 1.088975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440943 11.998664 2 1.080730 29.408159 3 1.092548 29.729745 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= 1.092548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440950 11.998850 2 1.080639 29.405687 3 1.092450 29.727085 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -190.979417817084084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1967 % / 0.5530 % ||T1||/||T2|| : 11.5061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994291 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033416 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024105 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030403 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018988 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.018459 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.024546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0086 % Double Excitation Contribution (+/-): 37.3623 % / 62.6292 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.007579 | | 2 1 | 1 3 | 5 | | 0.002815 | | 5 6 | 1 1 | 17 | | 0.002278 | | 5 6 | 2 1 | 18 | | -0.002960 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.564168 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.607261 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.517270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001850 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0543 % Double Excitation Contribution (+/-): 26.6733 % / 73.2725 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.022128 | | 5 6 | 2 1 | 18 | | 0.006781 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.511246 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.541602 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.642288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.004659 Printed all double excitations greater than 0.199946 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440927 11.998232 2 1.080941 29.413908 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440928 11.998248 2 1.080934 29.413700 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -190.990934490034476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1967 % / 0.5530 % ||T1||/||T2|| : 11.5061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994291 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033416 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024105 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030403 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018989 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.018458 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.024546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0086 % Double Excitation Contribution (+/-): 37.3623 % / 62.6292 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.007579 | | 2 1 | 1 3 | 5 | | 0.002815 | | 5 6 | 1 1 | 17 | | 0.002277 | | 5 6 | 2 1 | 18 | | -0.002960 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.564168 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.607261 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.517270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001850 Printed all double excitations greater than 0.199991 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440258 11.980033 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440257 11.980008 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -191.631610916862570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.1921 % / 0.5411 % ||T1||/||T2|| : 11.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994377 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033118 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023823 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030113 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018485 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.017842 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.023854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.265843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4727905647 12.8652857062 2 1.0986745037 29.8964540418 3 1.1437699810 31.1235644009 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.599077558007025 @@ 3 2 -190.973193618983089 @@ 3 3 -190.928098141677737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2686 % Double Excitation Contribution : 2.7314 % ||T1||/||T2|| : 5.9675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985449 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059426 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.077009 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049973 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.048221 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0488 % Double Excitation Contribution : 99.9512 % ||T1||/||T2|| : 0.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.020868 | | 5 7 | 2 1 | 19 | | -0.005631 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.654926 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.727936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.004416 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.493149 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.493149 | | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.493149 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.493149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 1.143770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472638 12.861141 2 1.102114 29.990052 3 1.147040 31.212537 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= 1.147040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472643 12.861270 2 1.102030 29.987763 3 1.146955 31.210231 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -190.924913201014192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2832 % Double Excitation Contribution : 2.7168 % ||T1||/||T2|| : 5.9839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985524 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059286 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076873 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049843 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.047863 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0494 % Double Excitation Contribution : 99.9506 % ||T1||/||T2|| : 0.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.021017 | | 5 7 | 2 1 | 19 | | -0.005629 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.656696 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.726163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004445 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.493121 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.493121 | | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.493121 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.493121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.102030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472591 12.859850 2 1.103234 30.020513 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472593 12.859896 2 1.103203 30.019690 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -190.968664780413860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2879 % Double Excitation Contribution : 2.7121 % ||T1||/||T2|| : 5.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985548 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059246 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076834 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049803 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.047754 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0496 % Double Excitation Contribution : 99.9504 % ||T1||/||T2|| : 0.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.021057 | | 5 7 | 2 1 | 19 | | -0.005630 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.657293 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.725578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.004453 Printed all double excitations greater than 0.199950 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471986 12.843381 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471985 12.843365 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 -191.599883125510331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3472 % Double Excitation Contribution : 2.6528 % ||T1||/||T2|| : 6.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985851 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058664 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076235 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049260 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.046315 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.057688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032575 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.215154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4411123474 12.0032775635 2 1.0774081616 29.3177674373 3 1.0889748965 29.6325143028 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -191.630755775330670 @@ 3 2 -190.994459961041173 @@ 3 3 -190.982893226212553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.1978 % / 0.5559 % ||T1||/||T2|| : 11.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994269 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030472 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033484 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024168 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.024717 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.019115 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.018614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution (+/-): 38.2655 % / 61.7260 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.007550 | | 3 1 | 1 3 | 5 | | -0.002796 | | 5 7 | 1 1 | 18 | | -0.002315 | | 5 7 | 2 1 | 19 | | 0.002833 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.561730 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.614597 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.509827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.001836 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0549 % Double Excitation Contribution (+/-): 25.9771 % / 73.9680 % ||T1||/||T2|| : 0.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.022263 | | 5 7 | 2 1 | 19 | | 0.006786 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.539265 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.504568 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.648496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004687 Printed all double excitations greater than 0.199945 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= 1.088975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440943 11.998664 2 1.080730 29.408159 3 1.092548 29.729745 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= 1.092548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440950 11.998850 2 1.080639 29.405687 3 1.092450 29.727085 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -190.979417817182281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1967 % / 0.5530 % ||T1||/||T2|| : 11.5061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994291 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030403 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033416 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024105 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.024546 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018988 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.018459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0086 % Double Excitation Contribution (+/-): 37.3623 % / 62.6292 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.007579 | | 3 1 | 1 3 | 5 | | -0.002815 | | 5 7 | 1 1 | 18 | | -0.002278 | | 5 7 | 2 1 | 19 | | 0.002960 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.564168 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.607261 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.517269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001850 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0543 % Double Excitation Contribution (+/-): 26.6733 % / 73.2724 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.022128 | | 5 7 | 2 1 | 19 | | 0.006781 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.541601 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.511246 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.642289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.004659 Printed all double excitations greater than 0.199946 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440927 11.998232 2 1.080941 29.413908 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440928 11.998248 2 1.080934 29.413700 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -190.990934490238999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1967 % / 0.5530 % ||T1||/||T2|| : 11.5061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994291 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030403 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033416 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024105 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.024546 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018989 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.018458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0086 % Double Excitation Contribution (+/-): 37.3623 % / 62.6292 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.007579 | | 3 1 | 1 3 | 5 | | -0.002815 | | 5 7 | 1 1 | 18 | | -0.002277 | | 5 7 | 2 1 | 19 | | 0.002960 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.564168 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.607261 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.517269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.001850 Printed all double excitations greater than 0.199991 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440258 11.980033 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440257 11.980008 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -191.631610916856545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2668 % Double Excitation Contribution (+/-): 0.1921 % / 0.5411 % ||T1||/||T2|| : 11.6360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994377 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030113 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033118 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023823 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.023854 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018485 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.017842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.177854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0121589780 27.5422468306 2 1.0182138593 27.7070085324 3 1.0320769864 28.0842434102 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.059709144731642 @@ 4 2 -191.053654263415837 @@ 4 3 -191.039791136319138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6766 % Double Excitation Contribution : 98.3234 % ||T1||/||T2|| : 0.1306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.091440 | | 7 6 | 1 1 | 10 | | -0.091440 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.631940 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.214771 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.326078 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.388754 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.326078 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.388754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.025896 Printed all double excitations greater than 0.198316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8293 % Double Excitation Contribution : 97.1707 % ||T1||/||T2|| : 0.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.118789 | | 7 6 | 1 1 | 10 | | -0.118789 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.643566 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.269827 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.340212 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.342657 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.340212 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.342657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.033641 Printed all double excitations greater than 0.197150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2760 % Double Excitation Contribution : 95.7240 % ||T1||/||T2|| : 0.2114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.145952 | | 7 6 | 1 1 | 10 | | 0.145952 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.487039 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.487039 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.487039 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.487039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.041357 Printed all double excitations greater than 0.195677 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= 1.032077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016227 27.652954 2 1.023300 27.845402 3 1.035139 28.167559 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= 1.035139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016153 27.650939 2 1.023189 27.842399 3 1.035077 28.165868 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -191.036791478540039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8419 % Double Excitation Contribution : 97.1581 % ||T1||/||T2|| : 0.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.119054 | | 7 6 | 1 1 | 10 | | -0.119054 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.439744 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.398338 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.458274 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.398338 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.458274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.033716 Printed all double excitations greater than 0.197138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7579 % Double Excitation Contribution : 98.2421 % ||T1||/||T2|| : 0.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.093634 | | 7 6 | 1 1 | 10 | | -0.093634 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.791358 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.320639 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.249231 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.233894 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.249231 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.233894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.026517 Printed all double excitations greater than 0.198234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4346 % Double Excitation Contribution : 95.5654 % ||T1||/||T2|| : 0.2154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.148635 | | 7 6 | 1 1 | 10 | | 0.148635 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.486615 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.486615 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.486615 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.486615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.042117 Printed all double excitations greater than 0.195515 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016440 27.658739 2 1.023620 27.854128 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016430 27.658460 2 1.023605 27.853704 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -191.048263289781715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9086 % Double Excitation Contribution : 97.0914 % ||T1||/||T2|| : 0.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.120441 | | 7 6 | 1 1 | 10 | | -0.120441 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.427035 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.401923 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.461570 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.401923 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.461570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.034109 Printed all double excitations greater than 0.197070 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 : 1.6884 % Double Excitation Contribution : 98.3116 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.091765 | | 7 6 | 1 1 | 10 | | -0.091765 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.798900 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.323093 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.242897 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.226568 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.242897 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.226568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.025987 Printed all double excitations greater than 0.198304 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016599 27.663072 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.016599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.016595 27.662965 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -191.055272823920177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9539 % Double Excitation Contribution : 97.0461 % ||T1||/||T2|| : 0.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.121375 | | 7 6 | 1 1 | 10 | | -0.121375 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.419326 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.404120 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.463388 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.404120 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.463388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.034374 Printed all double excitations greater than 0.197024 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.098433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9408391119 25.6015345527 2 0.9700039058 26.3951489651 3 0.9916337585 26.9837271969 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.131029010818452 @@ 4 2 -191.101864216912389 @@ 4 3 -191.080234364227920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3584 % Double Excitation Contribution (+/-): 0.0023 % / 99.6393 % ||T1||/||T2|| : 0.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.042256 | | 7 6 | 1 1 | 10 | | -0.042256 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517957 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475723 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517957 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.011974 Printed all double excitations greater than 0.199641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0082 % Double Excitation Contribution (+/-): 0.0836 % / 99.9082 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.006199 | | 7 6 | 1 1 | 10 | | -0.006199 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.909937 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.339316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.001813 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6943 % Double Excitation Contribution (+/-): 0.0085 % / 97.2972 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.116054 | | 7 6 | 1 1 | 10 | | -0.116054 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.469144 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.493589 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.469144 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.493589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.032828 Printed all double excitations greater than 0.197287 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= 0.991634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943070 25.662237 2 0.974631 26.521059 3 0.993861 27.044341 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= 0.993861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943025 25.661004 2 0.974538 26.518524 3 0.993816 27.043120 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -191.078051735244600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3637 % Double Excitation Contribution (+/-): 0.0023 % / 99.6340 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.042569 | | 7 6 | 1 1 | 10 | | -0.042569 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517988 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475637 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517988 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.012062 Printed all double excitations greater than 0.199636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution (+/-): 0.0839 % / 99.9137 % ||T1||/||T2|| : 0.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.001625 | | 3 2 | 1 1 | 4 | | 0.001625 | | 6 7 | 1 1 | 12 | | 0.003097 | | 7 6 | 1 1 | 10 | | -0.003097 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.906020 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.338576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.000990 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7076 % Double Excitation Contribution (+/-): 0.0088 % / 97.2835 % ||T1||/||T2|| : 0.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.116342 | | 7 6 | 1 1 | 10 | | -0.116342 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.469713 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.489989 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.469713 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.489989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.032910 Printed all double excitations greater than 0.197274 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= 0.974538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943416 25.671647 2 0.975342 26.540405 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= 0.975342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943400 25.671207 2 0.975309 26.539502 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -191.096559358492868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3639 % Double Excitation Contribution (+/-): 0.0023 % / 99.6338 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.042578 | | 7 6 | 1 1 | 10 | | -0.042578 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517990 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475631 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517990 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.012065 Printed all double excitations greater than 0.199636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0017 % Double Excitation Contribution (+/-): 0.0839 % / 99.9144 % ||T1||/||T2|| : 0.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.001620 | | 3 2 | 1 1 | 4 | | 0.001620 | | 6 7 | 1 1 | 12 | | 0.002441 | | 7 6 | 1 1 | 10 | | -0.002441 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.905241 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.338324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.000830 Printed all double excitations greater than 0.199998 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.944038 25.688588 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.944038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.944026 25.688243 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -191.127842535849936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3643 % Double Excitation Contribution (+/-): 0.0023 % / 99.6334 % ||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 | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.042603 | | 7 6 | 1 1 | 10 | | -0.042603 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517992 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475619 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517992 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.012072 Printed all double excitations greater than 0.199635 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.484726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4799026228 13.0588146518 2 0.5432240319 14.7818778434 3 1.2965452351 35.2807905373 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.591965499901647 @@ 5 2 -191.528644090807347 @@ 5 3 -190.775322887602329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5602 % Double Excitation Contribution : 1.4398 % ||T1||/||T2|| : 8.2738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701888 | | 3 7 | 1 1 | 35 | | -0.701886 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051746 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4441 % Double Excitation Contribution : 1.5559 % ||T1||/||T2|| : 7.9544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700534 | | 3 7 | 1 1 | 35 | | 0.700536 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.032684 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.050645 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.032682 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.050647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0089 % Double Excitation Contribution : 99.9911 % ||T1||/||T2|| : 0.0094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.006649 | | 3 7 | 1 1 | 35 | | -0.006649 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.605646 | | 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.355729 | | 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.605644 | | 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | -0.355727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.296545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479886 13.058359 2 0.543150 14.779869 3 1.304162 35.488047 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.304162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479887 13.058384 2 0.543153 14.779952 3 1.303872 35.480160 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.303872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479887 13.058383 2 0.543153 14.779949 3 1.303883 35.480461 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -190.767985117414526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5634 % Double Excitation Contribution : 1.4366 % ||T1||/||T2|| : 8.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701899 | | 3 7 | 1 1 | 35 | | -0.701898 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051677 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4485 % Double Excitation Contribution : 1.5515 % ||T1||/||T2|| : 7.9658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700550 | | 3 7 | 1 1 | 35 | | 0.700550 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.032599 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.050558 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.032599 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.050558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution : 99.9916 % ||T1||/||T2|| : 0.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.006448 | | 3 7 | 1 1 | 35 | | -0.006448 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.602890 | | 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.360163 | | 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.602889 | | 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | -0.360163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 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= 0.543153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479835 13.056980 2 0.542983 14.775324 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= 0.542983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479835 13.056979 2 0.542983 14.775323 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -191.528884965147768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5747 % Double Excitation Contribution : 1.4253 % ||T1||/||T2|| : 8.3162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701939 | | 3 7 | 1 1 | 35 | | -0.701939 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051419 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4627 % Double Excitation Contribution : 1.5373 % ||T1||/||T2|| : 8.0032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.700599 | | 3 7 | 1 1 | 35 | | 0.700599 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.032345 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.050267 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.032345 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.050267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024797 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479834 13.056951 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -191.592033996829031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution : 1.4246 % ||T1||/||T2|| : 8.3185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701942 | | 3 7 | 1 1 | 35 | | -0.701942 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051401 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.259815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4120156009 11.2115148179 2 0.4520759423 12.3016121571 3 1.1135199776 30.3004199356 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -191.659852521734848 @@ 5 2 -191.619792180415516 @@ 5 3 -190.958348145093368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6862 % Double Excitation Contribution (+/-): 0.0908 % / 0.2230 % ||T1||/||T2|| : 17.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704415 | | 3 7 | 1 1 | 35 | | 0.704415 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.013088 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013344 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013344 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.013088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6441 % Double Excitation Contribution (+/-): 0.0710 % / 0.2850 % ||T1||/||T2|| : 16.7319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.705608 | | 3 7 | 1 1 | 35 | | 0.705608 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.017869 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013448 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.017869 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5073 % Double Excitation Contribution (+/-): 0.0411 % / 99.4517 % ||T1||/||T2|| : 0.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.070555 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.700387 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.700170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.014244 Printed all double excitations greater than 0.199492 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= 1.113520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411954 11.209845 2 0.452046 12.300798 3 1.118717 30.441841 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= 1.118717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411957 11.209918 2 0.452048 12.300843 3 1.118540 30.437026 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= 1.118540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411957 11.209916 2 0.452048 12.300842 3 1.118546 30.437190 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -190.953321940056725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6867 % Double Excitation Contribution (+/-): 0.0906 % / 0.2227 % ||T1||/||T2|| : 17.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704417 | | 3 7 | 1 1 | 35 | | 0.704417 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.013069 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013337 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013337 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.013069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6446 % Double Excitation Contribution (+/-): 0.0709 % / 0.2846 % ||T1||/||T2|| : 16.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.705610 | | 3 7 | 1 1 | 35 | | 0.705610 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.017850 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013440 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.017850 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5146 % Double Excitation Contribution (+/-): 0.0413 % / 99.4440 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.071038 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.700341 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.700063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.014348 Printed all double excitations greater than 0.199485 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= 0.452048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411743 11.204101 2 0.451940 12.297912 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= 0.451940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411743 11.204100 2 0.451940 12.297911 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -191.619928195996550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6886 % Double Excitation Contribution (+/-): 0.0899 % / 0.2215 % ||T1||/||T2|| : 17.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704422 | | 3 7 | 1 1 | 35 | | 0.704422 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.012973 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013295 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013295 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.012973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199688 Printed all double excitations greater than 0.011161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6466 % Double Excitation Contribution (+/-): 0.0705 % / 0.2828 % ||T1||/||T2|| : 16.7925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.705617 | | 3 7 | 1 1 | 35 | | 0.705617 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.017748 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013398 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.017748 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011889 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411729 11.203723 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -191.660138871165827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6886 % Double Excitation Contribution (+/-): 0.0899 % / 0.2215 % ||T1||/||T2|| : 17.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704422 | | 3 7 | 1 1 | 35 | | 0.704422 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.012973 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013295 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013295 | | 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.012973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199688 Printed all double excitations greater than 0.011161 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.082699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6157336537 16.7549650210 2 0.9381257592 25.5277004716 3 0.9611772261 26.1549627936 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.456134469012056 @@ 6 2 -191.133742363453251 @@ 6 3 -191.110690896567974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4468 % Double Excitation Contribution : 3.5532 % ||T1||/||T2|| : 5.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980600 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.100867 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.080847 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073110 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5298 % Double Excitation Contribution : 64.4702 % ||T1||/||T2|| : 0.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.593820 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.585678 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.505544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.119214 Printed all double excitations greater than 0.160587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8295 % Double Excitation Contribution : 26.1705 % ||T1||/||T2|| : 1.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.857360 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.257475 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.409995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.171848 Printed all double excitations greater than 0.102314 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= 0.961177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755076 2 0.940538 25.593339 3 0.962896 26.201743 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= 0.962896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755091 2 0.940506 25.592460 3 0.962876 26.201202 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -191.108991647634895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4872 % Double Excitation Contribution : 3.5128 % ||T1||/||T2|| : 5.2410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980800 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.099804 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.079880 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073064 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3223 % Double Excitation Contribution : 57.6777 % ||T1||/||T2|| : 0.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.648528 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.557816 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | 0.155230 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.469749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.130111 Printed all double excitations greater than 0.151892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0005 % Double Excitation Contribution : 32.9995 % ||T1||/||T2|| : 1.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.816495 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.314020 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.452458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.163708 Printed all double excitations greater than 0.114890 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= 0.940506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755087 2 0.940905 25.603328 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= 0.940905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755090 2 0.940899 25.603152 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -191.130969555526548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4935 % Double Excitation Contribution : 3.5065 % ||T1||/||T2|| : 5.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.980831 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.099638 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.079775 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073048 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5957 % Double Excitation Contribution : 56.4043 % ||T1||/||T2|| : 0.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.658277 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.552345 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | 0.155201 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.462884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.132054 Printed all double excitations greater than 0.150206 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615743 16.755227 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -191.456124832960199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5840 % Double Excitation Contribution : 3.4160 % ||T1||/||T2|| : 5.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.981280 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.097227 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.077537 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072942 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036965 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.052267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5989487657 16.2982249855 2 0.9090581114 24.7367295380 3 0.9212479582 25.0684321426 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -191.472919356981635 @@ 6 2 -191.162810011300536 @@ 6 3 -191.150620164505341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0670 % Double Excitation Contribution (+/-): 0.2188 % / 0.7142 % ||T1||/||T2|| : 10.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994534 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034519 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.044463 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028467 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027223 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020184 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.033887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9228 % Double Excitation Contribution (+/-): 0.7033 % / 5.3739 % ||T1||/||T2|| : 3.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.963473 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.058236 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.112056 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.076577 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.183698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9257 % Double Excitation Contribution (+/-): 10.7143 % / 51.3601 % ||T1||/||T2|| : 0.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.613363 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.448061 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.324500 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | 0.545296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.123168 Printed all double excitations greater than 0.157575 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= 0.921248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598927 16.297646 2 0.909706 24.754365 3 0.924743 25.163549 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= 0.924743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598931 16.297736 2 0.909696 24.754087 3 0.924651 25.161041 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -191.147216854521929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0792 % Double Excitation Contribution (+/-): 0.2154 % / 0.7054 % ||T1||/||T2|| : 10.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994595 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034128 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.043903 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028431 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027189 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020138 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.033419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9246 % Double Excitation Contribution (+/-): 0.4823 % / 3.5930 % ||T1||/||T2|| : 4.8516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.973816 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.100618 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.060612 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.144550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.3580 % Double Excitation Contribution (+/-): 12.2521 % / 61.3899 % ||T1||/||T2|| : 0.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.511357 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.479295 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.347223 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | 0.604106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.102680 Printed all double excitations greater than 0.171630 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= 0.909696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598922 16.297493 2 0.909752 24.755620 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -191.162115811072255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0801 % Double Excitation Contribution (+/-): 0.2153 % / 0.7047 % ||T1||/||T2|| : 10.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994599 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034094 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.043853 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028432 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027190 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020138 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.033390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0737 % Double Excitation Contribution (+/-): 0.4697 % / 3.4567 % ||T1||/||T2|| : 4.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.974583 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.099472 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.059570 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.141123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039630 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598880 16.296345 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -191.472988459542876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.2084 % / 0.6871 % ||T1||/||T2|| : 10.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994721 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.033298 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.042744 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028345 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027117 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020033 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.032430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.082699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6157336537 16.7549650210 2 0.9381257592 25.5277004715 3 0.9611772261 26.1549627936 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.456134469010948 @@ 7 2 -191.133742363457827 @@ 7 3 -191.110690896570361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4468 % Double Excitation Contribution : 3.5532 % ||T1||/||T2|| : 5.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980600 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.100868 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.080846 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052422 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5298 % Double Excitation Contribution : 64.4702 % ||T1||/||T2|| : 0.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.593820 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.585670 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.505551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.119214 Printed all double excitations greater than 0.160587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8295 % Double Excitation Contribution : 26.1705 % ||T1||/||T2|| : 1.6796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.857360 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.257468 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.410002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.171848 Printed all double excitations greater than 0.102314 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= 0.961177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755076 2 0.940538 25.593339 3 0.962896 26.201743 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= 0.962896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755091 2 0.940506 25.592460 3 0.962876 26.201202 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -191.108991647628073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4872 % Double Excitation Contribution : 3.5128 % ||T1||/||T2|| : 5.2410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980800 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.099804 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.079880 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052361 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3223 % Double Excitation Contribution : 57.6777 % ||T1||/||T2|| : 0.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.648528 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.557810 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | 0.155235 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.469755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.130111 Printed all double excitations greater than 0.151892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0005 % Double Excitation Contribution : 32.9995 % ||T1||/||T2|| : 1.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.816495 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.314014 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.452464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.163708 Printed all double excitations greater than 0.114890 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= 0.940506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755087 2 0.940905 25.603328 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= 0.940905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615738 16.755090 2 0.940899 25.603152 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -191.130969555568043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4935 % Double Excitation Contribution : 3.5065 % ||T1||/||T2|| : 5.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.980831 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.099638 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.079775 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052338 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5957 % Double Excitation Contribution : 56.4043 % ||T1||/||T2|| : 0.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.658277 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.552350 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | 0.155196 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.462879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.132054 Printed all double excitations greater than 0.150206 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615743 16.755227 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -191.456124832959887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5840 % Double Excitation Contribution : 3.4160 % ||T1||/||T2|| : 5.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.981280 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.097227 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.077537 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052212 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036965 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.052267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5989487657 16.2982249857 2 0.9090581113 24.7367295356 3 0.9212479583 25.0684321448 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -191.472919356975950 @@ 7 2 -191.162810011386568 @@ 7 3 -191.150620164425305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0670 % Double Excitation Contribution (+/-): 0.2188 % / 0.7142 % ||T1||/||T2|| : 10.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994534 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034519 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.033887 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.044463 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020184 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027223 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9228 % Double Excitation Contribution (+/-): 0.7033 % / 5.3739 % ||T1||/||T2|| : 3.9313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.963473 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.058234 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.076577 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.112054 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.183700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9256 % Double Excitation Contribution (+/-): 10.7143 % / 51.3601 % ||T1||/||T2|| : 0.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.613363 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | 0.448073 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.324500 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | 0.545285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.123168 Printed all double excitations greater than 0.157575 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= 0.921248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598927 16.297646 2 0.909706 24.754365 3 0.924743 25.163549 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= 0.924743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598931 16.297736 2 0.909696 24.754087 3 0.924651 25.161041 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -191.147216854510305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0792 % Double Excitation Contribution (+/-): 0.2154 % / 0.7054 % ||T1||/||T2|| : 10.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994595 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034128 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.033419 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.043903 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020138 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027189 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9246 % Double Excitation Contribution (+/-): 0.4823 % / 3.5930 % ||T1||/||T2|| : 4.8516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.973816 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.060612 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.100619 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.144550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.3580 % Double Excitation Contribution (+/-): 12.2521 % / 61.3899 % ||T1||/||T2|| : 0.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.511357 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | 0.479299 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.347223 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | 0.604103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.102680 Printed all double excitations greater than 0.171630 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= 0.909696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598922 16.297493 2 0.909752 24.755620 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -191.162115811047272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0801 % Double Excitation Contribution (+/-): 0.2153 % / 0.7047 % ||T1||/||T2|| : 10.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994599 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034095 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.033390 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.043853 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020138 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027190 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0737 % Double Excitation Contribution (+/-): 0.4697 % / 3.4567 % ||T1||/||T2|| : 4.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.974583 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.059570 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.099471 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.141123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039630 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598880 16.296345 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -191.472988459527841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.2084 % / 0.6871 % ||T1||/||T2|| : 10.5195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994721 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.033298 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.032430 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.042744 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020033 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027117 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.255225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4798807069 13.0582182896 2 0.4833874294 13.1536410638 3 1.0807906226 29.4098088812 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.591987415811076 @@ 8 2 -191.588480693276580 @@ 8 3 -190.991077500114699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5642 % Double Excitation Contribution : 1.4358 % ||T1||/||T2|| : 8.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701901 | | 3 6 | 1 1 | 10 | | 0.701901 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038673 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032665 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032665 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6553 % Double Excitation Contribution : 1.3447 % ||T1||/||T2|| : 8.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702206 | | 3 6 | 1 1 | 10 | | 0.702206 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038765 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.029135 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.029135 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.038765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution : 99.9986 % ||T1||/||T2|| : 0.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.002430 | | 3 6 | 1 1 | 10 | | -0.002430 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.705121 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.705121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 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= 1.080791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479869 13.057898 2 0.483375 13.153309 3 1.088473 29.618862 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= 1.088473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479870 13.057920 2 0.483376 13.153331 3 1.088152 29.610118 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= 1.088152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479870 13.057919 2 0.483376 13.153330 3 1.088165 29.610484 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -190.983702827693179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5668 % Double Excitation Contribution : 1.4332 % ||T1||/||T2|| : 8.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701911 | | 3 6 | 1 1 | 10 | | 0.701911 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038639 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032623 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032623 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6573 % Double Excitation Contribution : 1.3427 % ||T1||/||T2|| : 8.5720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702214 | | 3 6 | 1 1 | 10 | | 0.702214 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038728 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.029101 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.029101 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.038728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution : 99.9986 % ||T1||/||T2|| : 0.0037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.002382 | | 3 6 | 1 1 | 10 | | -0.002382 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.705081 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.705081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 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= 0.483376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479833 13.056915 2 0.483338 13.152297 Converged root to diff. 0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -191.588530069889941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5755 % Double Excitation Contribution : 1.4245 % ||T1||/||T2|| : 8.3185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701942 | | 3 6 | 1 1 | 10 | | 0.701942 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038508 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032478 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032478 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6644 % Double Excitation Contribution : 1.3356 % ||T1||/||T2|| : 8.5950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.702239 | | 3 6 | 1 1 | 10 | | 0.702239 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038581 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.028973 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.028973 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.038581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023113 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479833 13.056908 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -191.592035574953314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5755 % Double Excitation Contribution : 1.4245 % ||T1||/||T2|| : 8.3185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701942 | | 3 6 | 1 1 | 10 | | 0.701942 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038508 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032478 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032478 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023871 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.220656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4520673729 12.3013789721 2 0.4853289417 13.2064723004 3 1.0546472822 28.6984124027 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -191.619800749807382 @@ 8 2 -191.586539180996965 @@ 8 3 -191.017220840452410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6442 % Double Excitation Contribution (+/-): 0.0710 % / 0.2848 % ||T1||/||T2|| : 16.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705609 | | 3 6 | 1 1 | 10 | | 0.705609 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016279 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.015028 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015028 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6044 % Double Excitation Contribution (+/-): 0.0752 % / 0.3205 % ||T1||/||T2|| : 15.8672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705577 | | 3 6 | 1 1 | 10 | | 0.705577 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016258 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.016762 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.016762 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.012580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0037 % Double Excitation Contribution (+/-): 99.4688 % / 0.5275 % ||T1||/||T2|| : 0.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.004138 | | 3 6 | 1 1 | 10 | | -0.004138 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.994560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.001215 Printed all double excitations greater than 0.199996 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= 1.054647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452035 12.300488 2 0.485309 13.205932 3 1.061451 28.883539 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= 1.061451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452037 12.300546 2 0.485311 13.205982 3 1.061185 28.876313 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= 1.061185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452037 12.300544 2 0.485311 13.205980 3 1.061195 28.876595 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -191.010672745197013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6448 % Double Excitation Contribution (+/-): 0.0708 % / 0.2844 % ||T1||/||T2|| : 16.7484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705611 | | 3 6 | 1 1 | 10 | | 0.705611 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016264 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.015013 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015013 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6051 % Double Excitation Contribution (+/-): 0.0750 % / 0.3198 % ||T1||/||T2|| : 15.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705580 | | 3 6 | 1 1 | 10 | | 0.705580 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016242 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.016741 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.016741 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.012568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0036 % Double Excitation Contribution (+/-): 99.4588 % / 0.5376 % ||T1||/||T2|| : 0.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.004077 | | 3 6 | 1 1 | 10 | | -0.004077 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.994446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.001199 Printed all double excitations greater than 0.199996 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= 0.485311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451944 12.298028 2 0.485251 13.204348 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -191.586617250078319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6465 % Double Excitation Contribution (+/-): 0.0706 % / 0.2829 % ||T1||/||T2|| : 16.7903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705617 | | 3 6 | 1 1 | 10 | | 0.705617 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016205 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014947 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014947 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6075 % Double Excitation Contribution (+/-): 0.0747 % / 0.3178 % ||T1||/||T2|| : 15.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705588 | | 3 6 | 1 1 | 10 | | 0.705588 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016184 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.016662 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.016662 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199607 Printed all double excitations greater than 0.012530 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451936 12.297818 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -191.619931627720234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6465 % Double Excitation Contribution (+/-): 0.0706 % / 0.2829 % ||T1||/||T2|| : 16.7903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705617 | | 3 6 | 1 1 | 10 | | 0.705617 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016205 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014947 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014947 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011891 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -191.7433983400 Total MP2 energy: -192.0627799460 Total CC2 energy: -192.0637370666 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1722013 | 31.89722 | 257268.457 | 99.27 | | ^1Ag | 2 | 1.3729012 | 37.35854 | 301316.989 | 98.51 | | ^1Ag | 3 | 1.5977318 | 43.47649 | 350661.593 | 95.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0621920 | 28.90372 | 233124.201 | 99.80 | | ^3Ag | 2 | 1.1194249 | 30.46110 | 245685.362 | 99.75 | | ^3Ag | 3 | 1.4790243 | 40.24630 | 324608.307 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4685790 | 12.75068 | 102841.209 | 98.15 | | ^1B3u | 2 | 1.6563582 | 45.07180 | 363528.594 | 97.74 | | ^1B3u | 3 | 2.0313562 | 55.27601 | 445831.149 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4361825 | 11.86913 | 95730.993 | 99.42 | | ^3B3u | 2 | 1.6197538 | 44.07574 | 355494.867 | 99.34 | | ^3B3u | 3 | 2.0313549 | 55.27598 | 445830.868 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4685788 | 12.75068 | 102841.151 | 98.15 | | ^1B2u | 2 | 1.6563580 | 45.07179 | 363528.565 | 97.74 | | ^1B2u | 3 | 2.0314479 | 55.27851 | 445851.277 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4361825 | 11.86913 | 95730.992 | 99.42 | | ^3B2u | 2 | 1.6197537 | 44.07574 | 355494.849 | 99.34 | | ^3B2u | 3 | 2.0313544 | 55.27597 | 445830.758 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1585412 | 31.52551 | 254270.398 | 99.21 | | ^1B1g | 2 | 1.1722016 | 31.89723 | 257268.509 | 99.09 | | ^1B1g | 3 | 1.7645966 | 48.01712 | 387284.195 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1194249 | 30.46110 | 245685.362 | 99.75 | | ^3B1g | 2 | 1.1585647 | 31.52615 | 254275.564 | 99.71 | | ^3B1g | 3 | 1.7645937 | 48.01704 | 387283.548 | 0.09 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4815690 | 13.10416 | 105692.180 | 99.02 | | ^1B1u | 2 | 0.5472721 | 14.89203 | 120112.333 | 98.90 | | ^1B1u | 3 | 1.6029702 | 43.61904 | 351811.282 | 97.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4132551 | 11.24524 | 90699.003 | 99.74 | | ^3B1u | 2 | 0.4529437 | 12.32522 | 99409.649 | 99.71 | | ^3B1u | 3 | 1.5266978 | 41.54356 | 335071.443 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6200325 | 16.87194 | 136081.405 | 98.39 | | ^1B2g | 2 | 0.9593907 | 26.10635 | 210561.922 | 98.86 | | ^1B2g | 3 | 1.5556024 | 42.33010 | 341415.269 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6015063 | 16.36782 | 132015.370 | 99.52 | | ^3B2g | 2 | 0.9150327 | 24.89931 | 200826.465 | 99.65 | | ^3B2g | 3 | 1.5435434 | 42.00195 | 338768.609 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6200325 | 16.87194 | 136081.413 | 98.39 | | ^1B3g | 2 | 0.9593908 | 26.10635 | 210561.933 | 98.86 | | ^1B3g | 3 | 1.5556027 | 42.33010 | 341415.326 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6015062 | 16.36782 | 132015.358 | 99.52 | | ^3B3g | 2 | 0.9150326 | 24.89930 | 200826.450 | 99.65 | | ^3B3g | 3 | 1.5435442 | 42.00197 | 338768.783 | 99.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4815690 | 13.10416 | 105692.178 | 99.02 | | ^1Au | 2 | 0.4851899 | 13.20269 | 106486.876 | 99.06 | | ^1Au | 3 | 1.9600421 | 53.33546 | 430179.520 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4529436 | 12.32522 | 99409.636 | 99.71 | | ^3Au | 2 | 0.4866695 | 13.24295 | 106811.611 | 99.69 | | ^3Au | 3 | 1.9600426 | 53.33547 | 430179.617 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -190.8915357174 2 ^1Ag -190.6908358363 3 ^1Ag -190.4660052750 1 ^3Ag -191.0015450403 2 ^3Ag -190.9443121818 3 ^3Ag -190.5847127815 1 ^1B3u -191.5951580353 2 ^1B3u -190.4073789012 3 ^1B3u -190.0323808671 1 ^3B3u -191.6275545658 2 ^3B3u -190.4439832558 3 ^3B3u -190.0323821487 1 ^1B2u -191.5951582996 2 ^1B2u -190.4073790374 3 ^1B2u -190.0322891567 1 ^3B2u -191.6275545703 2 ^3B2u -190.4439833408 3 ^3B2u -190.0323826467 1 ^1B1g -190.9051958783 2 ^1B1g -190.8915354766 3 ^1B1g -190.2991404215 1 ^3B1g -190.9443121818 2 ^3B1g -190.9051723395 3 ^3B1g -190.2991433673 1 ^1B1u -191.5821680584 2 ^1B1u -191.5164650056 3 ^1B1u -190.4607669073 1 ^3B1u -191.6504819981 2 ^3B1u -191.6107933733 3 ^3B1u -190.5370392249 1 ^1B2g -191.4437045565 2 ^1B2g -191.1043463480 3 ^1B2g -190.5081346278 1 ^3B2g -191.4622307776 2 ^3B2g -191.1487043554 3 ^3B2g -190.5201936974 1 ^1B3g -191.4437045202 2 ^1B3g -191.1043462996 3 ^1B3g -190.5081343686 1 ^3B3g -191.4622308306 2 ^3B3g -191.1487044248 3 ^3B3g -190.5201929029 1 ^1Au -191.5821680652 2 ^1Au -191.5785471544 3 ^1Au -190.1036949372 1 ^3Au -191.6107934315 2 ^3Au -191.5770675516 3 ^3Au -190.1036944935 Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0637370666 Total CCSD energy: -192.0685190684 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0241059 | 27.86734 | 224765.259 | 0.30 | | ^1Ag | 2 | 1.1043033 | 30.04962 | 242366.558 | 27.09 | | ^1Ag | 3 | 1.1821695 | 32.16847 | 259456.219 | 52.03 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0449552 | 28.43468 | 229341.164 | 1.86 | | ^3Ag | 2 | 1.0542257 | 28.68694 | 231375.798 | 95.35 | | ^3Ag | 3 | 1.0933065 | 29.75038 | 239953.029 | 34.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4690042 | 12.76225 | 102934.529 | 97.69 | | ^1B3u | 2 | 1.2213181 | 33.23376 | 268048.337 | 0.06 | | ^1B3u | 3 | 1.2658432 | 34.44534 | 277820.456 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4368098 | 11.88620 | 95868.662 | 99.36 | | ^3B3u | 2 | 1.1956463 | 32.53519 | 262414.034 | 0.01 | | ^3B3u | 3 | 1.2151537 | 33.06601 | 266695.413 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4690046 | 12.76226 | 102934.612 | 97.69 | | ^1B2u | 2 | 1.2213182 | 33.23376 | 268048.366 | 0.06 | | ^1B2u | 3 | 1.2658432 | 34.44534 | 277820.459 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4368098 | 11.88620 | 95868.662 | 99.36 | | ^3B2u | 2 | 1.1956463 | 32.53519 | 262414.038 | 0.01 | | ^3B2u | 3 | 1.2151537 | 33.06601 | 266695.409 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1043033 | 30.04962 | 242366.555 | 15.82 | | ^1B1g | 2 | 1.1231417 | 30.56224 | 246501.100 | 32.25 | | ^1B1g | 3 | 1.1778539 | 32.05103 | 258509.043 | 56.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0449553 | 28.43468 | 229341.170 | 1.86 | | ^3B1g | 2 | 1.0901476 | 29.66443 | 239259.749 | 10.32 | | ^3B1g | 3 | 1.0984330 | 29.88988 | 241078.170 | 77.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4796582 | 13.05216 | 105272.805 | 98.66 | | ^1B1u | 2 | 0.5435740 | 14.79140 | 119300.708 | 98.56 | | ^1B1u | 3 | 1.4847256 | 40.40144 | 325859.592 | 0.40 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4107586 | 11.17731 | 90151.096 | 99.70 | | ^3B1u | 2 | 0.4513767 | 12.28259 | 99065.742 | 99.66 | | ^3B1u | 3 | 1.2598155 | 34.28132 | 276497.534 | 0.99 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6156689 | 16.75320 | 135123.704 | 97.39 | | ^1B2g | 2 | 0.9557212 | 26.00650 | 209756.565 | 96.85 | | ^1B2g | 3 | 1.0826995 | 29.46175 | 237625.067 | 1.35 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5981736 | 16.27713 | 131283.929 | 99.32 | | ^3B2g | 2 | 0.9126638 | 24.83485 | 200306.550 | 99.46 | | ^3B2g | 3 | 1.0522675 | 28.63365 | 230946.015 | 0.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6156689 | 16.75320 | 135123.704 | 97.39 | | ^1B3g | 2 | 0.9557212 | 26.00650 | 209756.565 | 96.85 | | ^1B3g | 3 | 1.0826995 | 29.46175 | 237625.067 | 1.35 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5981736 | 16.27713 | 131283.929 | 99.32 | | ^3B3g | 2 | 0.9126638 | 24.83485 | 200306.550 | 99.46 | | ^3B3g | 3 | 1.0522675 | 28.63365 | 230946.016 | 0.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4796582 | 13.05216 | 105272.805 | 98.66 | | ^1Au | 2 | 0.4830818 | 13.14533 | 106024.207 | 98.73 | | ^1Au | 3 | 1.2552246 | 34.15640 | 275489.947 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4513767 | 12.28259 | 99065.742 | 99.66 | | ^3Au | 2 | 0.4848607 | 13.19373 | 106414.615 | 99.63 | | ^3Au | 3 | 1.2206560 | 33.21574 | 267903.025 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.0444131877 2 ^1Ag -190.9642157660 3 ^1Ag -190.8863495422 1 ^3Ag -191.0235638268 2 ^3Ag -191.0142933523 3 ^3Ag -190.9752126131 1 ^1B3u -191.5995148411 2 ^1B3u -190.8472009683 3 ^1B3u -190.8026759171 1 ^3B3u -191.6317092979 2 ^3B3u -190.8728727423 3 ^3B3u -190.8533653474 1 ^1B2u -191.5995144622 2 ^1B2u -190.8472008381 3 ^1B2u -190.8026759057 1 ^3B2u -191.6317092985 2 ^3B2u -190.8728727264 3 ^3B2u -190.8533653641 1 ^1B1g -190.9642157782 2 ^1B1g -190.9453774079 3 ^1B1g -190.8906651910 1 ^3B1g -191.0235637994 2 ^3B1g -190.9783714292 3 ^3B1g -190.9700860944 1 ^1B1u -191.5888608720 2 ^1B1u -191.5249450418 3 ^1B1u -190.5837935088 1 ^3B1u -191.6577604459 2 ^3B1u -191.6171423304 3 ^3B1u -190.8087035971 1 ^1B2g -191.4528501658 2 ^1B2g -191.1127978279 3 ^1B2g -190.9858195867 1 ^3B2g -191.4703454698 2 ^3B2g -191.1558552645 3 ^3B2g -191.0162515870 1 ^1B3g -191.4528501658 2 ^1B3g -191.1127978279 3 ^1B3g -190.9858195868 1 ^3B3g -191.4703454698 2 ^3B3g -191.1558552646 3 ^3B3g -191.0162515868 1 ^1Au -191.5888608728 2 ^1Au -191.5854372337 3 ^1Au -190.8132945000 1 ^3Au -191.6171423303 2 ^3Au -191.5836584022 3 ^3Au -190.8478630604 Total SCF energy: -191.7433983400 Total RSTAR energy: -192.0685190684 Total CC3 energy: -192.0718681227 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9272111 | 25.23070 | 203499.306 | 0.13 | | ^1Ag | 2 | 1.0165968 | 27.66301 | 223117.203 | 5.66 | | ^1Ag | 3 | 1.0236055 | 27.85372 | 224655.436 | 3.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9440253 | 25.68823 | 207189.601 | 0.36 | | ^3Ag | 2 | 0.9731474 | 26.48069 | 213581.155 | 9.62 | | ^3Ag | 3 | 1.0077423 | 27.42206 | 221173.877 | 12.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4719850 | 12.84337 | 103588.732 | 97.35 | | ^1B3u | 2 | 1.1032033 | 30.01969 | 242125.145 | 0.05 | | ^1B3u | 3 | 1.1469549 | 31.21023 | 251727.506 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4402572 | 11.98001 | 96625.287 | 99.27 | | ^3B3u | 2 | 1.0809336 | 29.41370 | 237237.508 | 0.01 | | ^3B3u | 3 | 1.0924503 | 29.72708 | 239765.126 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4719850 | 12.84337 | 103588.732 | 97.35 | | ^1B2u | 2 | 1.1032033 | 30.01969 | 242125.145 | 0.05 | | ^1B2u | 3 | 1.1469549 | 31.21023 | 251727.506 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4402572 | 11.98001 | 96625.287 | 99.27 | | ^3B2u | 2 | 1.0809336 | 29.41370 | 237237.508 | 0.01 | | ^3B2u | 3 | 1.0924503 | 29.72708 | 239765.126 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0165953 | 27.66297 | 223116.876 | 2.95 | | ^1B1g | 2 | 1.0236048 | 27.85370 | 224655.291 | 1.69 | | ^1B1g | 3 | 1.0350766 | 28.16587 | 227173.063 | 4.43 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9440256 | 25.68824 | 207189.666 | 0.36 | | ^3B1g | 2 | 0.9753088 | 26.53950 | 214055.530 | 0.00 | | ^3B1g | 3 | 0.9938164 | 27.04312 | 218117.483 | 2.71 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4798341 | 13.05695 | 105311.417 | 98.58 | | ^1B1u | 2 | 0.5429832 | 14.77532 | 119171.027 | 98.46 | | ^1B1u | 3 | 1.3038830 | 35.48046 | 286169.239 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4117293 | 11.20372 | 90364.125 | 99.69 | | ^3B1u | 2 | 0.4519399 | 12.29791 | 99189.348 | 99.65 | | ^3B1u | 3 | 1.1185462 | 30.43719 | 245492.509 | 0.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6157433 | 16.75523 | 135140.030 | 96.58 | | ^1B2g | 2 | 0.9408986 | 25.60315 | 206503.364 | 43.60 | | ^1B2g | 3 | 0.9628765 | 26.20120 | 211326.957 | 67.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5988797 | 16.29634 | 131438.892 | 99.10 | | ^3B2g | 2 | 0.9097523 | 24.75562 | 199667.551 | 96.07 | | ^3B2g | 3 | 0.9246513 | 25.16104 | 202937.494 | 26.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6157433 | 16.75523 | 135140.030 | 96.58 | | ^1B3g | 2 | 0.9408986 | 25.60315 | 206503.364 | 43.60 | | ^1B3g | 3 | 0.9628765 | 26.20120 | 211326.957 | 67.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5988797 | 16.29634 | 131438.892 | 99.10 | | ^3B3g | 2 | 0.9097523 | 24.75562 | 199667.551 | 96.07 | | ^3B3g | 3 | 0.9246513 | 25.16104 | 202937.494 | 26.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4798325 | 13.05691 | 105311.071 | 98.58 | | ^1Au | 2 | 0.4833381 | 13.15230 | 106080.440 | 98.66 | | ^1Au | 3 | 1.0881653 | 29.61048 | 238824.675 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4519365 | 12.29782 | 99188.595 | 99.65 | | ^3Au | 2 | 0.4852509 | 13.20435 | 106500.255 | 99.61 | | ^3Au | 3 | 1.0611954 | 28.87660 | 232905.462 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.1446570533 2 ^1Ag -191.0552713338 3 ^1Ag -191.0482626291 1 ^3Ag -191.1278428289 2 ^3Ag -191.0987207700 3 ^3Ag -191.0641257814 1 ^1B3u -191.5998831255 2 ^1B3u -190.9686647805 3 ^1B3u -190.9249132012 1 ^3B3u -191.6316109169 2 ^3B3u -190.9909344900 3 ^3B3u -190.9794178171 1 ^1B2u -191.5998831255 2 ^1B2u -190.9686647804 3 ^1B2u -190.9249132010 1 ^3B2u -191.6316109169 2 ^3B2u -190.9909344902 3 ^3B2u -190.9794178172 1 ^1B1g -191.0552728239 2 ^1B1g -191.0482632898 3 ^1B1g -191.0367914785 1 ^3B1g -191.1278425358 2 ^3B1g -191.0965593585 3 ^3B1g -191.0780517352 1 ^1B1u -191.5920339968 2 ^1B1u -191.5288849651 3 ^1B1u -190.7679851174 1 ^3B1u -191.6601388712 2 ^3B1u -191.6199281960 3 ^3B1u -190.9533219401 1 ^1B2g -191.4561248330 2 ^1B2g -191.1309695555 3 ^1B2g -191.1089916476 1 ^3B2g -191.4729884595 2 ^3B2g -191.1621158111 3 ^3B2g -191.1472168545 1 ^1B3g -191.4561248330 2 ^1B3g -191.1309695556 3 ^1B3g -191.1089916476 1 ^3B3g -191.4729884595 2 ^3B3g -191.1621158110 3 ^3B3g -191.1472168545 1 ^1Au -191.5920355750 2 ^1Au -191.5885300699 3 ^1Au -190.9837028277 1 ^3Au -191.6199316277 2 ^3Au -191.5866172501 3 ^3Au -191.0106727452 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2137.467 383.061 Date and time (Linux) : Wed Oct 9 09:42:45 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 38 seconds Total wall time used in DALTON: 6 minutes 23 seconds Date and time (Linux) : Wed Oct 9 09:42:45 2019 Host name : nazare077.cluster